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/VH_4-af470aea/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VH_4-af470aea/inputs/seq.fa: 2 curr_seq: _GGGGAAGGAAAAAAGGAAACA_ curr_seq: _UGUUUCCUUUUUUCCUUCCCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGGGAAGGAAAAAAGGAAACA chainId: B, chainSeq: UGUUUCCUUUUUUCCUUCCCC 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/VH_4-af470aea/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VH_4-af470aea/inputs/seq.fa: 2 curr_seq: _GGGGAAGGAAAAAAGGAAACA_ curr_seq: _UGUUUCCUUUUUUCCUUCCCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGGGAAGGAAAAAAGGAAACA chainId: B, chainSeq: UGUUUCCUUUUUUCCUUCCCC 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/VH_4-af470aea/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VH_4-af470aea/inputs/seq.fa: 2 curr_seq: _GGGGAAGGAAAAAAGGAAACA_ curr_seq: _UGUUUCCUUUUUUCCUUCCCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGGGAAGGAAAAAAGGAAACA chainId: B, chainSeq: UGUUUCCUUUUUUCCUUCCCC 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/VH_4-af470aea/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VH_4-af470aea/inputs/seq.fa: 2 curr_seq: _GGGGAAGGAAAAAAGGAAACA_ curr_seq: _UGUUUCCUUUUUUCCUUCCCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGGGAAGGAAAAAAGGAAACA chainId: B, chainSeq: UGUUUCCUUUUUUCCUUCCCC 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/VH_4-af470aea/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VH_4-af470aea/inputs/seq.fa: 2 curr_seq: _GGGGAAGGAAAAAAGGAAACA_ curr_seq: _UGUUUCCUUUUUUCCUUCCCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGGGAAGGAAAAAAGGAAACA chainId: B, chainSeq: UGUUUCCUUUUUUCCUUCCCC 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/VH_4-af470aea/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VH_4-af470aea/inputs/seq.fa: 2 curr_seq: _GGGGAAGGAAAAAAGGAAACA_ curr_seq: _UGUUUCCUUUUUUCCUUCCCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGGGAAGGAAAAAAGGAAACA chainId: B, chainSeq: UGUUUCCUUUUUUCCUUCCCC 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/VH_4-af470aea/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VH_4-af470aea/inputs/seq.fa: 2 curr_seq: _GGGGAAGGAAAAAAGGAAACA_ curr_seq: _UGUUUCCUUUUUUCCUUCCCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGGGAAGGAAAAAAGGAAACA chainId: B, chainSeq: UGUUUCCUUUUUUCCUUCCCC 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/VH_4-af470aea/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VH_4-af470aea/inputs/seq.fa: 2 curr_seq: _GGGGAAGGAAAAAAGGAAACA_ curr_seq: _UGUUUCCUUUUUUCCUUCCCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGGGAAGGAAAAAAGGAAACA chainId: B, chainSeq: UGUUUCCUUUUUUCCUUCCCC 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/VH_4-af470aea/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VH_4-af470aea/inputs/seq.fa: 2 curr_seq: _GGGGAAGGAAAAAAGGAAACA_ curr_seq: _UGUUUCCUUUUUUCCUUCCCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGGGAAGGAAAAAAGGAAACA chainId: B, chainSeq: UGUUUCCUUUUUUCCUUCCCC 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/VH_4-af470aea/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VH_4-af470aea/inputs/seq.fa: 2 curr_seq: _GGGGAAGGAAAAAAGGAAACA_ curr_seq: _UGUUUCCUUUUUUCCUUCCCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGGGAAGGAAAAAAGGAAACA chainId: B, chainSeq: UGUUUCCUUUUUUCCUUCCCC 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: 652.563069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 652.563069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.165695 (E_RNA) where: Base-Base interactions energy: -3.393 where: short stacking energy: -3.393 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: 754.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.498 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 652.563069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 652.563069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.165695 (E_RNA) where: Base-Base interactions energy: -3.393 where: short stacking energy: -3.393 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: 754.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.498 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 652.563069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 652.563069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.165695 (E_RNA) where: Base-Base interactions energy: -3.393 where: short stacking energy: -3.393 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: 754.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.498 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 652.563069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 652.563069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.165695 (E_RNA) where: Base-Base interactions energy: -3.393 where: short stacking energy: -3.393 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: 754.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.498 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 652.563069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 652.563069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.165695 (E_RNA) where: Base-Base interactions energy: -3.393 where: short stacking energy: -3.393 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: 754.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.498 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 652.563069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 652.563069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.165695 (E_RNA) where: Base-Base interactions energy: -3.393 where: short stacking energy: -3.393 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: 754.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.498 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 652.563069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 652.563069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.165695 (E_RNA) where: Base-Base interactions energy: -3.393 where: short stacking energy: -3.393 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: 754.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.498 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 652.563069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 652.563069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.165695 (E_RNA) where: Base-Base interactions energy: -3.393 where: short stacking energy: -3.393 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: 754.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.498 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 652.563069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 652.563069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.165695 (E_RNA) where: Base-Base interactions energy: -3.393 where: short stacking energy: -3.393 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: 754.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.498 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 652.563069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 652.563069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.165695 (E_RNA) where: Base-Base interactions energy: -3.393 where: short stacking energy: -3.393 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: 754.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.498 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -343.244956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.244956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.184727 (E_RNA) where: Base-Base interactions energy: -226.396 where: short stacking energy: -67.618 Base-Backbone interact. energy: -0.267 local terms energy: -125.583695 where: bonds (distance) C4'-P energy: -32.549 bonds (distance) P-C4' energy: -31.958 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -19.015 Dist. restrs. and SS energy: 8.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -336.559796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.559796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.408193 (E_RNA) where: Base-Base interactions energy: -230.055 where: short stacking energy: -83.947 Base-Backbone interact. energy: -0.602 local terms energy: -117.751159 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -22.173 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -24.169 Dist. restrs. and SS energy: 11.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -311.702164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.702164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.864842 (E_RNA) where: Base-Base interactions energy: -230.830 where: short stacking energy: -75.192 Base-Backbone interact. energy: -1.021 local terms energy: -96.677957 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -10.914 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -16.654 Dist. restrs. and SS energy: 16.163 (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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -310.347715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.347715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.125227 (E_RNA) where: Base-Base interactions energy: -218.334 where: short stacking energy: -56.780 Base-Backbone interact. energy: -0.066 local terms energy: -101.725618 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -17.085 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -18.500 Dist. restrs. and SS energy: 9.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -385.189496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.189496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.377370 (E_RNA) where: Base-Base interactions energy: -296.443 where: short stacking energy: -89.865 Base-Backbone interact. energy: -0.131 local terms energy: -97.803145 where: bonds (distance) C4'-P energy: -14.105 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -21.410 Dist. restrs. and SS energy: 9.188 (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: 2 Temperature: 1.150000 Total energy: -306.401433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.401433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.448158 (E_RNA) where: Base-Base interactions energy: -217.346 where: short stacking energy: -68.785 Base-Backbone interact. energy: -0.242 local terms energy: -100.249065 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -12.675 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -19.087 Dist. restrs. and SS energy: 11.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -287.092916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.092916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.115845 (E_RNA) where: Base-Base interactions energy: -207.414 where: short stacking energy: -61.801 Base-Backbone interact. energy: -0.276 local terms energy: -90.425673 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -11.067 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -18.926 Dist. restrs. and SS energy: 11.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -280.880212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.880212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.033738 (E_RNA) where: Base-Base interactions energy: -189.339 where: short stacking energy: -54.931 Base-Backbone interact. energy: -0.181 local terms energy: -100.514417 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -10.179 Dist. restrs. and SS energy: 9.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -273.712539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.712539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.274177 (E_RNA) where: Base-Base interactions energy: -195.277 where: short stacking energy: -66.614 Base-Backbone interact. energy: -0.462 local terms energy: -93.623038 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -19.086 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -19.287 Dist. restrs. and SS energy: 15.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -252.219124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.219124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.584435 (E_RNA) where: Base-Base interactions energy: -193.376 where: short stacking energy: -67.881 Base-Backbone interact. energy: 0.953 local terms energy: -83.161058 where: bonds (distance) C4'-P energy: -10.216 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -20.745 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -12.840 Dist. restrs. and SS energy: 23.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -346.799938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.799938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.165106 (E_RNA) where: Base-Base interactions energy: -260.544 where: short stacking energy: -70.074 Base-Backbone interact. energy: -0.156 local terms energy: -94.465781 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -17.170 flat angles P-C4'-P energy: -9.667 tors. eta vs tors. theta energy: -15.836 Dist. restrs. and SS energy: 8.365 (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: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -361.599468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.599468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.051853 (E_RNA) where: Base-Base interactions energy: -276.140 where: short stacking energy: -71.851 Base-Backbone interact. energy: -0.735 local terms energy: -93.176677 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -17.599 flat angles P-C4'-P energy: -7.596 tors. eta vs tors. theta energy: -18.978 Dist. restrs. and SS energy: 8.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -362.725555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.725555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.526650 (E_RNA) where: Base-Base interactions energy: -276.261 where: short stacking energy: -100.801 Base-Backbone interact. energy: 0.642 local terms energy: -99.140227 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: -16.718 Dist. restrs. and SS energy: 11.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -414.111600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.111600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.197067 (E_RNA) where: Base-Base interactions energy: -311.454 where: short stacking energy: -96.917 Base-Backbone interact. energy: -0.013 local terms energy: -109.730703 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -24.759 Dist. restrs. and SS energy: 7.085 (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: 3 Temperature: 1.100000 Total energy: -311.988645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.988645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.315225 (E_RNA) where: Base-Base interactions energy: -227.772 where: short stacking energy: -71.473 Base-Backbone interact. energy: -0.191 local terms energy: -99.449795 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -17.546 flat angles P-C4'-P energy: -9.268 tors. eta vs tors. theta energy: -23.110 Dist. restrs. and SS energy: 14.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.097 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -343.303455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.303455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.854347 (E_RNA) where: Base-Base interactions energy: -249.151 where: short stacking energy: -72.830 Base-Backbone interact. energy: -0.332 local terms energy: -104.370708 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -8.628 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -22.129 Dist. restrs. and SS energy: 10.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -325.980374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.980374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.098608 (E_RNA) where: Base-Base interactions energy: -239.985 where: short stacking energy: -74.201 Base-Backbone interact. energy: -0.362 local terms energy: -93.751447 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -17.518 flat angles P-C4'-P energy: -7.179 tors. eta vs tors. theta energy: -17.382 Dist. restrs. and SS energy: 8.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -317.780317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.780317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.696549 (E_RNA) where: Base-Base interactions energy: -250.546 where: short stacking energy: -89.047 Base-Backbone interact. energy: -0.884 local terms energy: -83.266250 where: bonds (distance) C4'-P energy: -11.997 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -2.960 tors. eta vs tors. theta energy: -25.292 Dist. restrs. and SS energy: 16.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -322.611880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.611880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.246238 (E_RNA) where: Base-Base interactions energy: -242.149 where: short stacking energy: -81.761 Base-Backbone interact. energy: 0.543 local terms energy: -92.640942 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -16.308 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -19.013 Dist. restrs. and SS energy: 11.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -314.397827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.397827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.102738 (E_RNA) where: Base-Base interactions energy: -237.115 where: short stacking energy: -81.421 Base-Backbone interact. energy: -0.412 local terms energy: -103.730297 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -8.951 tors. eta vs tors. theta energy: -25.502 Dist. restrs. and SS energy: 26.705 (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: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -390.629050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.629050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.970738 (E_RNA) where: Base-Base interactions energy: -283.765 where: short stacking energy: -90.544 Base-Backbone interact. energy: -0.882 local terms energy: -113.972593 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -20.150 Dist. restrs. and SS energy: 7.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -362.166527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.166527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.775276 (E_RNA) where: Base-Base interactions energy: -270.274 where: short stacking energy: -79.306 Base-Backbone interact. energy: -1.160 local terms energy: -100.106200 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -13.907 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -18.128 Dist. restrs. and SS energy: 8.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -453.259025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.259025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.140597 (E_RNA) where: Base-Base interactions energy: -339.169 where: short stacking energy: -99.177 Base-Backbone interact. energy: -0.041 local terms energy: -119.930775 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -32.645 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: -26.719 Dist. restrs. and SS energy: 5.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -374.333130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.333130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.707687 (E_RNA) where: Base-Base interactions energy: -278.960 where: short stacking energy: -92.346 Base-Backbone interact. energy: -0.109 local terms energy: -99.063262 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -18.800 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -23.166 Dist. restrs. and SS energy: 3.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -317.996010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.996010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.133390 (E_RNA) where: Base-Base interactions energy: -235.570 where: short stacking energy: -74.804 Base-Backbone interact. energy: 0.051 local terms energy: -97.828157 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -14.476 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -21.261 Dist. restrs. and SS energy: 14.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.213 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -355.106960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.106960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.068748 (E_RNA) where: Base-Base interactions energy: -265.085 where: short stacking energy: -78.623 Base-Backbone interact. energy: 1.127 local terms energy: -104.110745 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -21.103 Dist. restrs. and SS energy: 12.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -385.118201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.118201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.947679 (E_RNA) where: Base-Base interactions energy: -292.897 where: short stacking energy: -100.282 Base-Backbone interact. energy: -0.715 local terms energy: -109.599838 where: bonds (distance) C4'-P energy: -29.723 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -21.421 flat angles P-C4'-P energy: -9.345 tors. eta vs tors. theta energy: -25.516 Dist. restrs. and SS energy: 11.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.264 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -336.946958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.946958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.103977 (E_RNA) where: Base-Base interactions energy: -242.661 where: short stacking energy: -75.896 Base-Backbone interact. energy: -0.441 local terms energy: -102.001540 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -20.003 Dist. restrs. and SS energy: 8.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -342.895806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.895806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.887047 (E_RNA) where: Base-Base interactions energy: -263.383 where: short stacking energy: -79.740 Base-Backbone interact. energy: -0.623 local terms energy: -90.880632 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -6.833 tors. eta vs tors. theta energy: -14.819 Dist. restrs. and SS energy: 11.991 (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: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -376.196290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.196290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.257094 (E_RNA) where: Base-Base interactions energy: -280.493 where: short stacking energy: -86.459 Base-Backbone interact. energy: -0.449 local terms energy: -107.803213 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -21.415 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -24.130 Dist. restrs. and SS energy: 11.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.489 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -398.639091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.639091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.228033 (E_RNA) where: Base-Base interactions energy: -293.868 where: short stacking energy: -85.039 Base-Backbone interact. energy: -0.329 local terms energy: -109.579372 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -17.613 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -20.344 Dist. restrs. and SS energy: 4.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -453.690991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.690991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.876333 (E_RNA) where: Base-Base interactions energy: -332.147 where: short stacking energy: -107.720 Base-Backbone interact. energy: -0.408 local terms energy: -127.321137 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -29.944 Dist. restrs. and SS energy: 6.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -412.365547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.365547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.720435 (E_RNA) where: Base-Base interactions energy: -317.816 where: short stacking energy: -93.662 Base-Backbone interact. energy: 1.252 local terms energy: -100.446766 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -19.564 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -20.097 Dist. restrs. and SS energy: 4.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -397.839453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.839453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.878626 (E_RNA) where: Base-Base interactions energy: -295.077 where: short stacking energy: -96.094 Base-Backbone interact. energy: -0.189 local terms energy: -107.612717 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -16.756 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -22.799 Dist. restrs. and SS energy: 5.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -330.923552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.923552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.024235 (E_RNA) where: Base-Base interactions energy: -236.176 where: short stacking energy: -81.858 Base-Backbone interact. energy: -0.553 local terms energy: -109.455090 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -21.938 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -25.720 Dist. restrs. and SS energy: 15.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -405.860168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.860168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.688008 (E_RNA) where: Base-Base interactions energy: -306.916 where: short stacking energy: -103.740 Base-Backbone interact. energy: -0.644 local terms energy: -110.128071 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -19.477 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -23.291 Dist. restrs. and SS energy: 11.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -393.078407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.078407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.717206 (E_RNA) where: Base-Base interactions energy: -287.523 where: short stacking energy: -99.732 Base-Backbone interact. energy: -0.300 local terms energy: -116.101435 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -31.968 Dist. restrs. and SS energy: 10.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -379.216581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.216581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.030729 (E_RNA) where: Base-Base interactions energy: -282.137 where: short stacking energy: -91.514 Base-Backbone interact. energy: -1.083 local terms energy: -105.810735 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -24.155 Dist. restrs. and SS energy: 9.814 (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: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -311.737054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.737054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.490916 (E_RNA) where: Base-Base interactions energy: -234.429 where: short stacking energy: -85.514 Base-Backbone interact. energy: -0.160 local terms energy: -93.902335 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -20.060 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -21.810 Dist. restrs. and SS energy: 16.754 (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: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -372.389716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.389716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.355362 (E_RNA) where: Base-Base interactions energy: -282.849 where: short stacking energy: -97.364 Base-Backbone interact. energy: -0.494 local terms energy: -98.347171 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -8.452 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -28.411 Dist. restrs. and SS energy: 8.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -485.154032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.154032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.977509 (E_RNA) where: Base-Base interactions energy: -351.739 where: short stacking energy: -118.849 Base-Backbone interact. energy: -0.020 local terms energy: -141.219239 where: bonds (distance) C4'-P energy: -31.643 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -28.393 Dist. restrs. and SS energy: 7.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -425.434660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.434660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.233157 (E_RNA) where: Base-Base interactions energy: -323.743 where: short stacking energy: -108.903 Base-Backbone interact. energy: -0.305 local terms energy: -104.231975 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -20.496 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -21.273 Dist. restrs. and SS energy: 2.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -434.932029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.932029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.347540 (E_RNA) where: Base-Base interactions energy: -323.855 where: short stacking energy: -107.290 Base-Backbone interact. energy: 1.987 local terms energy: -119.591273 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -28.825 Dist. restrs. and SS energy: 4.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.112 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -437.547471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.547471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.642425 (E_RNA) where: Base-Base interactions energy: -334.652 where: short stacking energy: -116.705 Base-Backbone interact. energy: -1.558 local terms energy: -106.432504 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -16.283 flat angles P-C4'-P energy: -12.925 tors. eta vs tors. theta energy: -25.584 Dist. restrs. and SS energy: 5.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -441.174298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.174298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.149518 (E_RNA) where: Base-Base interactions energy: -332.376 where: short stacking energy: -101.918 Base-Backbone interact. energy: -1.147 local terms energy: -113.626277 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -25.944 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: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -344.766059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.766059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.647454 (E_RNA) where: Base-Base interactions energy: -264.690 where: short stacking energy: -92.498 Base-Backbone interact. energy: -0.095 local terms energy: -94.861926 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -21.881 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -16.862 Dist. restrs. and SS energy: 14.881 (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: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -433.192414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.192414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.287841 (E_RNA) where: Base-Base interactions energy: -319.353 where: short stacking energy: -109.265 Base-Backbone interact. energy: -1.045 local terms energy: -116.889424 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -20.653 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -28.903 Dist. restrs. and SS energy: 4.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -405.638976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.638976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.274143 (E_RNA) where: Base-Base interactions energy: -309.710 where: short stacking energy: -103.789 Base-Backbone interact. energy: -0.172 local terms energy: -105.768465 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -19.673 flat angles P-C4'-P energy: -11.696 tors. eta vs tors. theta energy: -32.188 Dist. restrs. and SS energy: 9.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -421.980104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.980104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.600198 (E_RNA) where: Base-Base interactions energy: -321.917 where: short stacking energy: -117.713 Base-Backbone interact. energy: -1.157 local terms energy: -108.727162 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -9.758 tors. eta vs tors. theta energy: -28.076 Dist. restrs. and SS energy: 9.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -349.739541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.739541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.478648 (E_RNA) where: Base-Base interactions energy: -265.106 where: short stacking energy: -89.085 Base-Backbone interact. energy: -0.473 local terms energy: -99.899797 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -21.076 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -18.428 Dist. restrs. and SS energy: 15.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -472.189862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.189862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.875040 (E_RNA) where: Base-Base interactions energy: -349.221 where: short stacking energy: -125.023 Base-Backbone interact. energy: -0.084 local terms energy: -132.569587 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -22.249 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -33.591 Dist. restrs. and SS energy: 9.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -462.676628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.676628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.894734 (E_RNA) where: Base-Base interactions energy: -347.042 where: short stacking energy: -111.308 Base-Backbone interact. energy: -0.203 local terms energy: -118.934460 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -29.359 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.284 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -419.885257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.885257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.716382 (E_RNA) where: Base-Base interactions energy: -316.740 where: short stacking energy: -103.010 Base-Backbone interact. energy: -0.312 local terms energy: -108.147329 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -20.106 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -21.402 Dist. restrs. and SS energy: 3.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.483 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -469.990889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.990889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.323287 (E_RNA) where: Base-Base interactions energy: -352.806 where: short stacking energy: -130.433 Base-Backbone interact. energy: -0.157 local terms energy: -125.360036 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -33.054 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -10.985 tors. eta vs tors. theta energy: -32.330 Dist. restrs. and SS energy: 8.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -458.654966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.654966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.574324 (E_RNA) where: Base-Base interactions energy: -339.682 where: short stacking energy: -104.707 Base-Backbone interact. energy: -2.572 local terms energy: -121.320610 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -24.000 Dist. restrs. and SS energy: 4.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -426.628355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.628355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.154775 (E_RNA) where: Base-Base interactions energy: -319.637 where: short stacking energy: -110.915 Base-Backbone interact. energy: -0.200 local terms energy: -113.889947 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -27.077 Dist. restrs. and SS energy: 6.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -333.959018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.959018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.110601 (E_RNA) where: Base-Base interactions energy: -234.049 where: short stacking energy: -78.951 Base-Backbone interact. energy: -0.139 local terms energy: -117.275274 where: bonds (distance) C4'-P energy: -31.404 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -23.357 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -21.633 Dist. restrs. and SS energy: 17.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -469.604067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.604067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.658038 (E_RNA) where: Base-Base interactions energy: -352.967 where: short stacking energy: -133.541 Base-Backbone interact. energy: -0.192 local terms energy: -119.610211 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -24.122 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -32.330 Dist. restrs. and SS energy: 3.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -417.336475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.336475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.947607 (E_RNA) where: Base-Base interactions energy: -331.482 where: short stacking energy: -104.395 Base-Backbone interact. energy: 0.518 local terms energy: -90.984474 where: bonds (distance) C4'-P energy: -12.301 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -14.419 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -26.484 Dist. restrs. and SS energy: 4.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -412.777094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.777094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.843051 (E_RNA) where: Base-Base interactions energy: -311.792 where: short stacking energy: -117.937 Base-Backbone interact. energy: -0.236 local terms energy: -109.815999 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -16.270 flat angles C4'-P-C4' energy: -21.701 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -32.367 Dist. restrs. and SS energy: 9.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -493.545333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.545333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.686457 (E_RNA) where: Base-Base interactions energy: -370.532 where: short stacking energy: -133.900 Base-Backbone interact. energy: -0.141 local terms energy: -131.013309 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -29.086 Dist. restrs. and SS energy: 8.141 (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: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -465.993522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.993522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.265588 (E_RNA) where: Base-Base interactions energy: -347.131 where: short stacking energy: -115.829 Base-Backbone interact. energy: -0.201 local terms energy: -122.784535 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -30.369 Dist. restrs. and SS energy: 3.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -491.569977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.569977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.610815 (E_RNA) where: Base-Base interactions energy: -367.449 where: short stacking energy: -132.049 Base-Backbone interact. energy: -0.859 local terms energy: -128.302443 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -18.740 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -35.646 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: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -412.227400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.227400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.589520 (E_RNA) where: Base-Base interactions energy: -305.141 where: short stacking energy: -102.976 Base-Backbone interact. energy: -0.136 local terms energy: -111.312336 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -21.324 Dist. restrs. and SS energy: 4.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -462.384927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.384927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.211825 (E_RNA) where: Base-Base interactions energy: -348.618 where: short stacking energy: -113.517 Base-Backbone interact. energy: -0.082 local terms energy: -119.511250 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -27.282 Dist. restrs. and SS energy: 5.827 (S_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: 8 Temperature: 1.150000 Total energy: -443.460997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.460997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.195133 (E_RNA) where: Base-Base interactions energy: -337.570 where: short stacking energy: -116.388 Base-Backbone interact. energy: -0.625 local terms energy: -108.102210 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -12.397 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -28.502 Dist. restrs. and SS energy: 2.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -479.367289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.367289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.990415 (E_RNA) where: Base-Base interactions energy: -355.119 where: short stacking energy: -117.766 Base-Backbone interact. energy: -0.321 local terms energy: -128.644399 where: bonds (distance) C4'-P energy: -31.446 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -33.207 Dist. restrs. and SS energy: 2.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.094 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -311.643380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.643380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.955376 (E_RNA) where: Base-Base interactions energy: -229.507 where: short stacking energy: -82.265 Base-Backbone interact. energy: 0.238 local terms energy: -94.694300 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: 1.343 tors. eta vs tors. theta energy: -25.655 Dist. restrs. and SS energy: 12.312 (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: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -437.681545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.681545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.122622 (E_RNA) where: Base-Base interactions energy: -329.411 where: short stacking energy: -114.230 Base-Backbone interact. energy: -0.018 local terms energy: -115.693173 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -19.546 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -31.475 Dist. restrs. and SS energy: 7.441 (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: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -391.066518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.066518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.397807 (E_RNA) where: Base-Base interactions energy: -285.298 where: short stacking energy: -91.985 Base-Backbone interact. energy: 1.098 local terms energy: -113.197646 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -7.379 tors. eta vs tors. theta energy: -29.868 Dist. restrs. and SS energy: 6.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -492.446172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.446172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.348727 (E_RNA) where: Base-Base interactions energy: -365.700 where: short stacking energy: -131.298 Base-Backbone interact. energy: -0.305 local terms energy: -134.343601 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -33.293 Dist. restrs. and SS energy: 7.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -502.662660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.662660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.545498 (E_RNA) where: Base-Base interactions energy: -365.839 where: short stacking energy: -132.907 Base-Backbone interact. energy: -0.826 local terms energy: -139.880663 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -37.049 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: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -482.082466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.082466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.810832 (E_RNA) where: Base-Base interactions energy: -362.133 where: short stacking energy: -116.770 Base-Backbone interact. energy: -0.123 local terms energy: -127.066697 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -35.123 Dist. restrs. and SS energy: 4.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.513 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -473.653652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.653652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.142172 (E_RNA) where: Base-Base interactions energy: -358.038 where: short stacking energy: -118.055 Base-Backbone interact. energy: -0.950 local terms energy: -118.521409 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -23.773 Dist. restrs. and SS energy: 3.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -390.723080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.723080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.909164 (E_RNA) where: Base-Base interactions energy: -298.582 where: short stacking energy: -95.843 Base-Backbone interact. energy: -0.471 local terms energy: -99.978457 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -9.841 tors. eta vs tors. theta energy: -23.058 Dist. restrs. and SS energy: 7.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -491.262835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.262835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.292809 (E_RNA) where: Base-Base interactions energy: -364.802 where: short stacking energy: -130.795 Base-Backbone interact. energy: -0.582 local terms energy: -128.759114 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -34.644 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -446.813718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.813718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.281769 (E_RNA) where: Base-Base interactions energy: -344.957 where: short stacking energy: -124.219 Base-Backbone interact. energy: -0.230 local terms energy: -107.479008 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -15.975 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -33.911 Dist. restrs. and SS energy: 5.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -439.652203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.652203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.758539 (E_RNA) where: Base-Base interactions energy: -322.876 where: short stacking energy: -120.008 Base-Backbone interact. energy: -0.097 local terms energy: -124.785660 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -32.787 Dist. restrs. and SS energy: 8.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -333.047890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.047890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.792557 (E_RNA) where: Base-Base interactions energy: -247.492 where: short stacking energy: -80.338 Base-Backbone interact. energy: -0.552 local terms energy: -93.749173 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -22.007 flat angles P-C4'-P energy: -9.197 tors. eta vs tors. theta energy: -17.403 Dist. restrs. and SS energy: 8.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -391.957053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.957053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.072674 (E_RNA) where: Base-Base interactions energy: -290.984 where: short stacking energy: -90.722 Base-Backbone interact. energy: 0.541 local terms energy: -109.630102 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -20.129 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -25.146 Dist. restrs. and SS energy: 8.116 (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: 1 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -518.422000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.422000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.144458 (E_RNA) where: Base-Base interactions energy: -387.429 where: short stacking energy: -138.220 Base-Backbone interact. energy: -1.075 local terms energy: -134.640695 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -19.611 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -36.297 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: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -468.873479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.873479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.323964 (E_RNA) where: Base-Base interactions energy: -345.137 where: short stacking energy: -115.149 Base-Backbone interact. energy: 0.412 local terms energy: -131.599610 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -28.826 Dist. restrs. and SS energy: 7.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -498.174798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.174798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.172849 (E_RNA) where: Base-Base interactions energy: -375.202 where: short stacking energy: -131.738 Base-Backbone interact. energy: 1.479 local terms energy: -128.449742 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -27.567 Dist. restrs. and SS energy: 3.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -481.667857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.667857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.999281 (E_RNA) where: Base-Base interactions energy: -364.062 where: short stacking energy: -124.629 Base-Backbone interact. energy: -0.129 local terms energy: -121.317204 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -22.163 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -28.094 Dist. restrs. and SS energy: 3.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -486.893720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.893720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.854910 (E_RNA) where: Base-Base interactions energy: -371.274 where: short stacking energy: -131.050 Base-Backbone interact. energy: 0.434 local terms energy: -118.434620 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -21.538 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -32.801 Dist. restrs. and SS energy: 1.961 (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: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -403.318891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.318891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.778741 (E_RNA) where: Base-Base interactions energy: -294.115 where: short stacking energy: -92.924 Base-Backbone interact. energy: 0.638 local terms energy: -115.131745 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -33.309 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -19.003 Dist. restrs. and SS energy: 4.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -426.800939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.800939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.691434 (E_RNA) where: Base-Base interactions energy: -311.152 where: short stacking energy: -116.871 Base-Backbone interact. energy: -0.318 local terms energy: -127.221827 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -34.076 Dist. restrs. and SS energy: 11.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -432.368724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.368724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.662172 (E_RNA) where: Base-Base interactions energy: -318.491 where: short stacking energy: -115.794 Base-Backbone interact. energy: -0.259 local terms energy: -119.182409 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -15.662 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -31.291 Dist. restrs. and SS energy: 5.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -418.713180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.713180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.663466 (E_RNA) where: Base-Base interactions energy: -310.956 where: short stacking energy: -109.720 Base-Backbone interact. energy: -0.214 local terms energy: -113.494033 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -17.567 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -29.618 Dist. restrs. and SS energy: 5.950 (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: 10 Temperature: 1.350000 Total energy: -358.841376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.841376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.240797 (E_RNA) where: Base-Base interactions energy: -263.920 where: short stacking energy: -94.674 Base-Backbone interact. energy: 1.093 local terms energy: -106.413557 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -19.375 flat angles P-C4'-P energy: -9.596 tors. eta vs tors. theta energy: -31.377 Dist. restrs. and SS energy: 10.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -520.900196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.900196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.501541 (E_RNA) where: Base-Base interactions energy: -388.095 where: short stacking energy: -138.461 Base-Backbone interact. energy: -1.779 local terms energy: -132.627661 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -33.690 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -497.271069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.271069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.819342 (E_RNA) where: Base-Base interactions energy: -372.075 where: short stacking energy: -120.878 Base-Backbone interact. energy: -0.217 local terms energy: -129.527861 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -26.788 Dist. restrs. and SS energy: 4.548 (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: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -456.206847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.206847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.047563 (E_RNA) where: Base-Base interactions energy: -327.846 where: short stacking energy: -103.713 Base-Backbone interact. energy: 0.790 local terms energy: -134.991640 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -30.414 Dist. restrs. and SS energy: 5.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -510.122183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.122183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.715080 (E_RNA) where: Base-Base interactions energy: -382.447 where: short stacking energy: -140.953 Base-Backbone interact. energy: -0.212 local terms energy: -131.175513 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -34.803 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.120 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -472.960310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.960310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.771084 (E_RNA) where: Base-Base interactions energy: -361.442 where: short stacking energy: -125.526 Base-Backbone interact. energy: -0.185 local terms energy: -116.528985 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -17.938 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -38.260 Dist. restrs. and SS energy: 4.811 (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: 9 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -464.165878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.165878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.280601 (E_RNA) where: Base-Base interactions energy: -352.078 where: short stacking energy: -121.158 Base-Backbone interact. energy: -0.147 local terms energy: -120.055499 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -32.170 Dist. restrs. and SS energy: 8.115 (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: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -397.323684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.323684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.209699 (E_RNA) where: Base-Base interactions energy: -295.545 where: short stacking energy: -84.912 Base-Backbone interact. energy: 1.543 local terms energy: -108.207644 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -24.135 Dist. restrs. and SS energy: 4.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -461.040180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.040180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.429936 (E_RNA) where: Base-Base interactions energy: -334.927 where: short stacking energy: -130.197 Base-Backbone interact. energy: -0.194 local terms energy: -128.308470 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -42.249 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -471.392677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.392677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.997904 (E_RNA) where: Base-Base interactions energy: -349.640 where: short stacking energy: -127.190 Base-Backbone interact. energy: -0.273 local terms energy: -127.115275 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -33.029 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -34.294 Dist. restrs. and SS energy: 5.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -375.050480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.050480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.830231 (E_RNA) where: Base-Base interactions energy: -283.720 where: short stacking energy: -99.299 Base-Backbone interact. energy: 0.697 local terms energy: -102.807251 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -22.163 flat angles P-C4'-P energy: -2.036 tors. eta vs tors. theta energy: -32.381 Dist. restrs. and SS energy: 10.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -514.496562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.496562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.964656 (E_RNA) where: Base-Base interactions energy: -380.538 where: short stacking energy: -129.522 Base-Backbone interact. energy: -0.631 local terms energy: -138.796590 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -27.987 Dist. restrs. and SS energy: 5.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -514.364127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.364127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.124797 (E_RNA) where: Base-Base interactions energy: -377.064 where: short stacking energy: -145.574 Base-Backbone interact. energy: -1.249 local terms energy: -143.812408 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -38.548 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: 3, replica: 10 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -510.775815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.775815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.058035 (E_RNA) where: Base-Base interactions energy: -385.163 where: short stacking energy: -145.015 Base-Backbone interact. energy: 2.504 local terms energy: -133.399182 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -36.426 Dist. restrs. and SS energy: 5.282 (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: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -454.505337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.505337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.908581 (E_RNA) where: Base-Base interactions energy: -337.180 where: short stacking energy: -119.517 Base-Backbone interact. energy: -0.120 local terms energy: -123.608276 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -12.990 tors. eta vs tors. theta energy: -32.344 Dist. restrs. and SS energy: 6.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -477.596155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.596155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.081439 (E_RNA) where: Base-Base interactions energy: -361.158 where: short stacking energy: -130.190 Base-Backbone interact. energy: -0.195 local terms energy: -122.728801 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -36.995 Dist. restrs. and SS energy: 6.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -461.077396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.077396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.059823 (E_RNA) where: Base-Base interactions energy: -343.459 where: short stacking energy: -125.406 Base-Backbone interact. energy: -0.285 local terms energy: -124.315864 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -32.198 Dist. restrs. and SS energy: 6.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -477.837242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.837242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.884030 (E_RNA) where: Base-Base interactions energy: -363.531 where: short stacking energy: -133.400 Base-Backbone interact. energy: -0.232 local terms energy: -117.121027 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -14.873 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -37.651 Dist. restrs. and SS energy: 3.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -368.895031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.895031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.201935 (E_RNA) where: Base-Base interactions energy: -278.373 where: short stacking energy: -91.970 Base-Backbone interact. energy: -0.037 local terms energy: -96.791973 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -19.468 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -21.360 Dist. restrs. and SS energy: 6.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -457.834105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.834105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.414117 (E_RNA) where: Base-Base interactions energy: -355.345 where: short stacking energy: -121.305 Base-Backbone interact. energy: -0.348 local terms energy: -104.721721 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -18.770 flat angles P-C4'-P energy: -7.256 tors. eta vs tors. theta energy: -34.380 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -371.641066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.641066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.934292 (E_RNA) where: Base-Base interactions energy: -272.379 where: short stacking energy: -84.971 Base-Backbone interact. energy: -0.809 local terms energy: -105.746150 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -20.607 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -27.586 Dist. restrs. and SS energy: 7.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -499.667305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.667305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.220927 (E_RNA) where: Base-Base interactions energy: -373.948 where: short stacking energy: -122.721 Base-Backbone interact. energy: -0.979 local terms energy: -129.293008 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -24.099 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -28.806 Dist. restrs. and SS energy: 4.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -518.360405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.360405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.863524 (E_RNA) where: Base-Base interactions energy: -387.704 where: short stacking energy: -137.782 Base-Backbone interact. energy: 0.212 local terms energy: -137.371754 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -37.524 Dist. restrs. and SS energy: 6.503 (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: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -506.836585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.836585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.371293 (E_RNA) where: Base-Base interactions energy: -373.339 where: short stacking energy: -136.858 Base-Backbone interact. energy: 0.113 local terms energy: -136.145414 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -38.235 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: 4, replica: 3 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -470.354315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.354315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.055502 (E_RNA) where: Base-Base interactions energy: -347.778 where: short stacking energy: -123.946 Base-Backbone interact. energy: -0.120 local terms energy: -125.157157 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -35.779 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -444.279681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.279681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.633874 (E_RNA) where: Base-Base interactions energy: -340.985 where: short stacking energy: -105.665 Base-Backbone interact. energy: -0.286 local terms energy: -109.362402 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -17.423 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -10.594 tors. eta vs tors. theta energy: -29.392 Dist. restrs. and SS energy: 6.354 (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: 13 Temperature: 1.150000 Total energy: -460.241080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.241080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.521396 (E_RNA) where: Base-Base interactions energy: -334.932 where: short stacking energy: -116.564 Base-Backbone interact. energy: -0.033 local terms energy: -132.556810 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -31.697 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -32.807 Dist. restrs. and SS energy: 7.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -474.382282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.382282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.699679 (E_RNA) where: Base-Base interactions energy: -352.015 where: short stacking energy: -125.744 Base-Backbone interact. energy: -0.058 local terms energy: -127.626822 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -37.843 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: 8, replica: 7 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -478.188609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.188609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.612512 (E_RNA) where: Base-Base interactions energy: -355.795 where: short stacking energy: -130.639 Base-Backbone interact. energy: -0.471 local terms energy: -128.346915 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -8.018 tors. eta vs tors. theta energy: -36.562 Dist. restrs. and SS energy: 6.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -366.857182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.857182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.798027 (E_RNA) where: Base-Base interactions energy: -277.624 where: short stacking energy: -94.606 Base-Backbone interact. energy: -0.057 local terms energy: -96.422735 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -6.183 tors. eta vs tors. theta energy: -21.705 Dist. restrs. and SS energy: 6.941 (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: 13 Temperature: 1.350000 Total energy: -414.720002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.720002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.686751 (E_RNA) where: Base-Base interactions energy: -292.760 where: short stacking energy: -99.081 Base-Backbone interact. energy: -0.255 local terms energy: -127.671528 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -33.760 Dist. restrs. and SS energy: 5.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -534.532279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.532279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.409325 (E_RNA) where: Base-Base interactions energy: -393.304 where: short stacking energy: -157.383 Base-Backbone interact. energy: -1.390 local terms energy: -143.715244 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -37.539 Dist. restrs. and SS energy: 3.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -491.996543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.996543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.769780 (E_RNA) where: Base-Base interactions energy: -370.166 where: short stacking energy: -125.434 Base-Backbone interact. energy: 0.111 local terms energy: -128.714753 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -26.774 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: 3, replica: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -478.925915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.925915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.841843 (E_RNA) where: Base-Base interactions energy: -357.895 where: short stacking energy: -116.459 Base-Backbone interact. energy: -0.086 local terms energy: -122.860622 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -32.017 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -494.191226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.191226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.241984 (E_RNA) where: Base-Base interactions energy: -372.092 where: short stacking energy: -134.755 Base-Backbone interact. energy: -0.824 local terms energy: -126.326075 where: bonds (distance) C4'-P energy: -21.397 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -37.001 Dist. restrs. and SS energy: 5.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -452.843488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.843488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.888311 (E_RNA) where: Base-Base interactions energy: -343.962 where: short stacking energy: -119.666 Base-Backbone interact. energy: -1.098 local terms energy: -113.828173 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -8.584 tors. eta vs tors. theta energy: -31.562 Dist. restrs. and SS energy: 6.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -451.579833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.579833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.982273 (E_RNA) where: Base-Base interactions energy: -344.159 where: short stacking energy: -116.323 Base-Backbone interact. energy: 2.531 local terms energy: -115.566826 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -21.536 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -24.763 Dist. restrs. and SS energy: 5.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -494.065945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.065945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.807883 (E_RNA) where: Base-Base interactions energy: -368.853 where: short stacking energy: -136.848 Base-Backbone interact. energy: -0.085 local terms energy: -128.213538 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -21.613 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -35.784 Dist. restrs. and SS energy: 2.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -481.507829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.507829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.890887 (E_RNA) where: Base-Base interactions energy: -358.127 where: short stacking energy: -135.394 Base-Backbone interact. energy: -0.612 local terms energy: -129.152024 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -37.617 Dist. restrs. and SS energy: 6.383 (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: 4 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -440.094899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.094899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.364039 (E_RNA) where: Base-Base interactions energy: -327.884 where: short stacking energy: -118.052 Base-Backbone interact. energy: -0.015 local terms energy: -115.464879 where: bonds (distance) C4'-P energy: -12.253 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -32.403 Dist. restrs. and SS energy: 3.269 (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: 2 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -342.102282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.102282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.874446 (E_RNA) where: Base-Base interactions energy: -244.230 where: short stacking energy: -77.287 Base-Backbone interact. energy: -0.043 local terms energy: -107.601764 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -21.173 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -21.752 Dist. restrs. and SS energy: 9.772 (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: 10 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -524.433660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.433660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.466746 (E_RNA) where: Base-Base interactions energy: -384.986 where: short stacking energy: -140.621 Base-Backbone interact. energy: 1.322 local terms energy: -144.802804 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -36.915 Dist. restrs. and SS energy: 4.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -505.862966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.862966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.200927 (E_RNA) where: Base-Base interactions energy: -381.592 where: short stacking energy: -129.156 Base-Backbone interact. energy: 3.070 local terms energy: -132.678116 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -32.555 Dist. restrs. and SS energy: 5.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -493.689936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.689936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.863257 (E_RNA) where: Base-Base interactions energy: -368.573 where: short stacking energy: -127.390 Base-Backbone interact. energy: 1.873 local terms energy: -133.163733 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -28.671 Dist. restrs. and SS energy: 6.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -497.845330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.845330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.231709 (E_RNA) where: Base-Base interactions energy: -374.110 where: short stacking energy: -137.289 Base-Backbone interact. energy: -1.650 local terms energy: -126.471779 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -37.606 Dist. restrs. and SS energy: 4.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -476.075695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.075695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.604040 (E_RNA) where: Base-Base interactions energy: -348.845 where: short stacking energy: -114.212 Base-Backbone interact. energy: 0.191 local terms energy: -134.950373 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -33.798 Dist. restrs. and SS energy: 7.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -492.760534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.760534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.707752 (E_RNA) where: Base-Base interactions energy: -376.756 where: short stacking energy: -133.209 Base-Backbone interact. energy: -0.271 local terms energy: -117.760499 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -14.107 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -38.058 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -438.100988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.100988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.202055 (E_RNA) where: Base-Base interactions energy: -323.379 where: short stacking energy: -116.646 Base-Backbone interact. energy: -0.182 local terms energy: -120.640802 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -18.391 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -31.026 Dist. restrs. and SS energy: 6.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -471.219119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.219119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.525751 (E_RNA) where: Base-Base interactions energy: -353.609 where: short stacking energy: -130.997 Base-Backbone interact. energy: -0.313 local terms energy: -120.603903 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -34.640 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: 9, replica: 4 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -440.991821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.991821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.339887 (E_RNA) where: Base-Base interactions energy: -318.627 where: short stacking energy: -110.219 Base-Backbone interact. energy: 0.367 local terms energy: -125.079617 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -16.469 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -36.465 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -322.045436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.045436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.026461 (E_RNA) where: Base-Base interactions energy: -238.939 where: short stacking energy: -81.860 Base-Backbone interact. energy: -0.020 local terms energy: -90.067331 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -18.707 flat angles P-C4'-P energy: -9.500 tors. eta vs tors. theta energy: -16.159 Dist. restrs. and SS energy: 6.981 (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: 16 Temperature: 0.900000 Total energy: -536.206372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.206372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.540942 (E_RNA) where: Base-Base interactions energy: -393.885 where: short stacking energy: -147.963 Base-Backbone interact. energy: -0.239 local terms energy: -146.417746 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -38.860 Dist. restrs. and SS energy: 4.335 (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: 16 Temperature: 0.950000 Total energy: -507.192479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.192479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.721765 (E_RNA) where: Base-Base interactions energy: -375.804 where: short stacking energy: -129.567 Base-Backbone interact. energy: -0.118 local terms energy: -134.799470 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -35.138 Dist. restrs. and SS energy: 3.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -483.170860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.170860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.855531 (E_RNA) where: Base-Base interactions energy: -359.875 where: short stacking energy: -129.061 Base-Backbone interact. energy: -0.402 local terms energy: -129.579349 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -27.187 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: 4, replica: 1 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -499.976076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.976076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.786376 (E_RNA) where: Base-Base interactions energy: -366.251 where: short stacking energy: -134.724 Base-Backbone interact. energy: -0.463 local terms energy: -138.725611 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -39.395 Dist. restrs. and SS energy: 4.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -511.005459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.005459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.400435 (E_RNA) where: Base-Base interactions energy: -385.559 where: short stacking energy: -143.806 Base-Backbone interact. energy: -0.172 local terms energy: -128.783266 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -35.726 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.113 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -457.879633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.879633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.825514 (E_RNA) where: Base-Base interactions energy: -346.805 where: short stacking energy: -111.761 Base-Backbone interact. energy: -0.705 local terms energy: -115.316083 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -31.965 Dist. restrs. and SS energy: 4.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -478.245893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.245893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.222818 (E_RNA) where: Base-Base interactions energy: -349.306 where: short stacking energy: -133.751 Base-Backbone interact. energy: -0.944 local terms energy: -134.973136 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -39.642 Dist. restrs. and SS energy: 6.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -435.039831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.039831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.666793 (E_RNA) where: Base-Base interactions energy: -339.068 where: short stacking energy: -116.511 Base-Backbone interact. energy: -0.471 local terms energy: -101.127759 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -14.503 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -30.336 Dist. restrs. and SS energy: 5.627 (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: 16 Temperature: 1.300000 Total energy: -443.268477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.268477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.557611 (E_RNA) where: Base-Base interactions energy: -333.196 where: short stacking energy: -113.926 Base-Backbone interact. energy: 0.135 local terms energy: -114.496896 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -33.599 Dist. restrs. and SS energy: 4.289 (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: 2 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -323.456886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.456886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.839213 (E_RNA) where: Base-Base interactions energy: -223.886 where: short stacking energy: -70.289 Base-Backbone interact. energy: -1.189 local terms energy: -111.764472 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -22.631 Dist. restrs. and SS energy: 13.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -546.676831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.676831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.667895 (E_RNA) where: Base-Base interactions energy: -409.863 where: short stacking energy: -139.685 Base-Backbone interact. energy: -0.098 local terms energy: -138.707182 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -37.238 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: 2, replica: 3 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -503.650871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.650871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.522591 (E_RNA) where: Base-Base interactions energy: -363.056 where: short stacking energy: -122.547 Base-Backbone interact. energy: 0.651 local terms energy: -144.126362 where: bonds (distance) C4'-P energy: -32.527 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -36.024 Dist. restrs. and SS energy: 2.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -495.584085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.584085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.910456 (E_RNA) where: Base-Base interactions energy: -379.567 where: short stacking energy: -126.922 Base-Backbone interact. energy: -0.988 local terms energy: -120.355124 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -27.232 Dist. restrs. and SS energy: 5.326 (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: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -514.212497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.212497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.662736 (E_RNA) where: Base-Base interactions energy: -379.305 where: short stacking energy: -144.964 Base-Backbone interact. energy: -0.435 local terms energy: -139.922759 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -12.925 tors. eta vs tors. theta energy: -42.477 Dist. restrs. and SS energy: 5.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -506.822427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.822427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.814007 (E_RNA) where: Base-Base interactions energy: -366.246 where: short stacking energy: -129.083 Base-Backbone interact. energy: -0.095 local terms energy: -145.454947 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -42.756 Dist. restrs. and SS energy: 3.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -485.852109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.852109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.918318 (E_RNA) where: Base-Base interactions energy: -358.913 where: short stacking energy: -132.074 Base-Backbone interact. energy: 0.946 local terms energy: -136.950858 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -39.840 Dist. restrs. and SS energy: 9.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -450.198372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.198372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.625991 (E_RNA) where: Base-Base interactions energy: -327.974 where: short stacking energy: -114.068 Base-Backbone interact. energy: -0.348 local terms energy: -131.304030 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -32.753 Dist. restrs. and SS energy: 9.428 (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: 5 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -455.264698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.264698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.204612 (E_RNA) where: Base-Base interactions energy: -346.513 where: short stacking energy: -120.613 Base-Backbone interact. energy: -0.125 local terms energy: -111.566118 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -17.301 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -30.356 Dist. restrs. and SS energy: 2.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -467.682680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.682680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.011518 (E_RNA) where: Base-Base interactions energy: -347.115 where: short stacking energy: -131.405 Base-Backbone interact. energy: -0.004 local terms energy: -122.892634 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -36.921 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -341.490475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.490475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.953923 (E_RNA) where: Base-Base interactions energy: -249.946 where: short stacking energy: -85.378 Base-Backbone interact. energy: -0.368 local terms energy: -100.639225 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -9.461 tors. eta vs tors. theta energy: -18.453 Dist. restrs. and SS energy: 9.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -545.045642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.045642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.061895 (E_RNA) where: Base-Base interactions energy: -396.006 where: short stacking energy: -148.473 Base-Backbone interact. energy: -0.025 local terms energy: -152.725738 where: bonds (distance) C4'-P energy: -31.867 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -41.111 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.694 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -503.358105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.358105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.113656 (E_RNA) where: Base-Base interactions energy: -372.042 where: short stacking energy: -119.829 Base-Backbone interact. energy: -0.104 local terms energy: -133.325043 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -34.968 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -525.131638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.131638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.238529 (E_RNA) where: Base-Base interactions energy: -389.499 where: short stacking energy: -140.770 Base-Backbone interact. energy: 1.849 local terms energy: -140.908236 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -41.961 Dist. restrs. and SS energy: 3.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -474.060710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.060710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.197126 (E_RNA) where: Base-Base interactions energy: -371.136 where: short stacking energy: -122.697 Base-Backbone interact. energy: -0.548 local terms energy: -106.512750 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -20.555 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -23.700 Dist. restrs. and SS energy: 4.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -502.931279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.931279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.918454 (E_RNA) where: Base-Base interactions energy: -382.990 where: short stacking energy: -148.225 Base-Backbone interact. energy: 1.320 local terms energy: -128.248735 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -39.172 Dist. restrs. and SS energy: 6.987 (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: 7 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -514.933016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.933016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.709682 (E_RNA) where: Base-Base interactions energy: -395.773 where: short stacking energy: -140.165 Base-Backbone interact. energy: -0.391 local terms energy: -120.693218 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -36.350 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -467.570355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.570355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.466460 (E_RNA) where: Base-Base interactions energy: -354.056 where: short stacking energy: -128.638 Base-Backbone interact. energy: -0.526 local terms energy: -119.177690 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -35.332 Dist. restrs. and SS energy: 5.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -447.506766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.506766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.409962 (E_RNA) where: Base-Base interactions energy: -335.744 where: short stacking energy: -125.211 Base-Backbone interact. energy: -0.263 local terms energy: -121.403241 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -9.164 tors. eta vs tors. theta energy: -34.514 Dist. restrs. and SS energy: 9.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -464.114804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.114804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.281694 (E_RNA) where: Base-Base interactions energy: -341.049 where: short stacking energy: -119.217 Base-Backbone interact. energy: 0.592 local terms energy: -127.824959 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -35.797 Dist. restrs. and SS energy: 4.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -346.739168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.739168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.192022 (E_RNA) where: Base-Base interactions energy: -261.630 where: short stacking energy: -95.945 Base-Backbone interact. energy: 0.805 local terms energy: -99.367556 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -14.087 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -24.061 Dist. restrs. and SS energy: 13.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -544.658704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.658704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.424954 (E_RNA) where: Base-Base interactions energy: -399.963 where: short stacking energy: -147.004 Base-Backbone interact. energy: -0.003 local terms energy: -145.459078 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -41.334 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -526.136221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.136221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.061418 (E_RNA) where: Base-Base interactions energy: -395.064 where: short stacking energy: -142.515 Base-Backbone interact. energy: -0.323 local terms energy: -135.674567 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -41.120 Dist. restrs. and SS energy: 4.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -500.625989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.625989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.678241 (E_RNA) where: Base-Base interactions energy: -372.240 where: short stacking energy: -131.762 Base-Backbone interact. energy: -1.764 local terms energy: -130.674728 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -38.550 Dist. restrs. and SS energy: 4.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -514.927921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.927921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.419674 (E_RNA) where: Base-Base interactions energy: -389.009 where: short stacking energy: -138.051 Base-Backbone interact. energy: -0.438 local terms energy: -128.972348 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -41.147 Dist. restrs. and SS energy: 3.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -461.748556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.748556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.229271 (E_RNA) where: Base-Base interactions energy: -341.559 where: short stacking energy: -114.902 Base-Backbone interact. energy: 1.858 local terms energy: -126.528057 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -28.290 Dist. restrs. and SS energy: 4.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -511.159309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.159309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.148752 (E_RNA) where: Base-Base interactions energy: -384.725 where: short stacking energy: -142.788 Base-Backbone interact. energy: -0.426 local terms energy: -126.997885 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -9.218 tors. eta vs tors. theta energy: -40.589 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: 5 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -470.976219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.976219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.828826 (E_RNA) where: Base-Base interactions energy: -358.868 where: short stacking energy: -134.580 Base-Backbone interact. energy: -0.403 local terms energy: -116.557693 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -23.148 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -39.239 Dist. restrs. and SS energy: 4.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -435.240300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.240300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.579343 (E_RNA) where: Base-Base interactions energy: -330.439 where: short stacking energy: -115.193 Base-Backbone interact. energy: 0.149 local terms energy: -115.290048 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -29.236 Dist. restrs. and SS energy: 10.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -464.427160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.427160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.719839 (E_RNA) where: Base-Base interactions energy: -346.167 where: short stacking energy: -120.861 Base-Backbone interact. energy: 1.751 local terms energy: -122.304772 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -35.787 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -368.602607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.602607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.984274 (E_RNA) where: Base-Base interactions energy: -283.427 where: short stacking energy: -100.301 Base-Backbone interact. energy: -1.136 local terms energy: -100.421951 where: bonds (distance) C4'-P energy: -17.918 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -18.262 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -22.198 Dist. restrs. and SS energy: 16.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -544.209265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.209265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.282267 (E_RNA) where: Base-Base interactions energy: -407.712 where: short stacking energy: -150.369 Base-Backbone interact. energy: -0.052 local terms energy: -137.518441 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -36.101 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -540.656641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.656641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.898073 (E_RNA) where: Base-Base interactions energy: -394.363 where: short stacking energy: -151.058 Base-Backbone interact. energy: -0.168 local terms energy: -152.367651 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -39.558 Dist. restrs. and SS energy: 6.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -520.568789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.568789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.948718 (E_RNA) where: Base-Base interactions energy: -383.847 where: short stacking energy: -130.384 Base-Backbone interact. energy: -0.487 local terms energy: -138.615037 where: bonds (distance) C4'-P energy: -31.679 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -16.421 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -41.619 Dist. restrs. and SS energy: 2.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -487.246936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.246936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.137146 (E_RNA) where: Base-Base interactions energy: -351.845 where: short stacking energy: -127.215 Base-Backbone interact. energy: -0.149 local terms energy: -142.143013 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -36.463 Dist. restrs. and SS energy: 6.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -530.934260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.934260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.774285 (E_RNA) where: Base-Base interactions energy: -390.498 where: short stacking energy: -138.473 Base-Backbone interact. energy: -0.043 local terms energy: -142.233054 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -37.754 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: 6, replica: 6 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -453.041645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.041645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.510244 (E_RNA) where: Base-Base interactions energy: -333.487 where: short stacking energy: -112.835 Base-Backbone interact. energy: -0.315 local terms energy: -124.708815 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -29.841 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: 7, replica: 9 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -443.086640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.086640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.048940 (E_RNA) where: Base-Base interactions energy: -327.204 where: short stacking energy: -112.778 Base-Backbone interact. energy: -0.398 local terms energy: -124.446769 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -29.242 Dist. restrs. and SS energy: 8.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -460.082564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.082564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.830573 (E_RNA) where: Base-Base interactions energy: -345.438 where: short stacking energy: -128.709 Base-Backbone interact. energy: -0.426 local terms energy: -119.966962 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -34.465 Dist. restrs. and SS energy: 5.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -453.823085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.823085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.074221 (E_RNA) where: Base-Base interactions energy: -347.979 where: short stacking energy: -123.290 Base-Backbone interact. energy: 0.178 local terms energy: -108.273234 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -14.213 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -10.633 tors. eta vs tors. theta energy: -34.867 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -374.164331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.164331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.094779 (E_RNA) where: Base-Base interactions energy: -280.775 where: short stacking energy: -103.478 Base-Backbone interact. energy: -0.276 local terms energy: -108.043322 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -13.824 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -28.493 Dist. restrs. and SS energy: 14.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -541.897378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.897378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.343726 (E_RNA) where: Base-Base interactions energy: -404.479 where: short stacking energy: -150.250 Base-Backbone interact. energy: -0.860 local terms energy: -138.005247 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -37.031 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -526.153797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.153797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.878488 (E_RNA) where: Base-Base interactions energy: -382.621 where: short stacking energy: -137.195 Base-Backbone interact. energy: -0.258 local terms energy: -144.999870 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -32.394 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -40.907 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -543.609575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.609575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.604995 (E_RNA) where: Base-Base interactions energy: -395.113 where: short stacking energy: -144.611 Base-Backbone interact. energy: -0.240 local terms energy: -150.251466 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -31.751 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -41.028 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -539.765489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.765489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.890920 (E_RNA) where: Base-Base interactions energy: -391.957 where: short stacking energy: -143.421 Base-Backbone interact. energy: 0.203 local terms energy: -149.136240 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -41.276 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -480.427320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.427320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.621707 (E_RNA) where: Base-Base interactions energy: -360.524 where: short stacking energy: -130.392 Base-Backbone interact. energy: -0.173 local terms energy: -126.925087 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -34.987 Dist. restrs. and SS energy: 7.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -453.430322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.430322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.673608 (E_RNA) where: Base-Base interactions energy: -338.432 where: short stacking energy: -127.760 Base-Backbone interact. energy: 1.923 local terms energy: -128.164190 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -29.351 Dist. restrs. and SS energy: 11.243 (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: 9 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -441.800169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.800169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.514350 (E_RNA) where: Base-Base interactions energy: -333.597 where: short stacking energy: -115.552 Base-Backbone interact. energy: -0.024 local terms energy: -116.893649 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -32.992 Dist. restrs. and SS energy: 8.714 (S_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: 21 Temperature: 1.250000 Total energy: -449.571792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.571792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.789869 (E_RNA) where: Base-Base interactions energy: -341.280 where: short stacking energy: -121.252 Base-Backbone interact. energy: -0.001 local terms energy: -111.509326 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -31.885 Dist. restrs. and SS energy: 3.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -478.504701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.504701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.260713 (E_RNA) where: Base-Base interactions energy: -346.175 where: short stacking energy: -120.791 Base-Backbone interact. energy: 1.055 local terms energy: -136.141006 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -35.944 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: 2 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -360.538337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.538337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.620665 (E_RNA) where: Base-Base interactions energy: -276.414 where: short stacking energy: -98.100 Base-Backbone interact. energy: -1.057 local terms energy: -100.149269 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -16.954 flat angles P-C4'-P energy: -8.037 tors. eta vs tors. theta energy: -25.772 Dist. restrs. and SS energy: 17.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -550.776263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.776263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.948709 (E_RNA) where: Base-Base interactions energy: -408.166 where: short stacking energy: -147.559 Base-Backbone interact. energy: -0.073 local terms energy: -145.709980 where: bonds (distance) C4'-P energy: -30.940 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -35.326 Dist. restrs. and SS energy: 3.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -511.880765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.880765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.883070 (E_RNA) where: Base-Base interactions energy: -384.613 where: short stacking energy: -137.433 Base-Backbone interact. energy: -0.436 local terms energy: -129.834403 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -38.675 Dist. restrs. and SS energy: 3.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -551.667410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.667410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.981247 (E_RNA) where: Base-Base interactions energy: -406.421 where: short stacking energy: -147.258 Base-Backbone interact. energy: -0.588 local terms energy: -144.972739 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -44.098 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -529.319193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.319193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.519596 (E_RNA) where: Base-Base interactions energy: -399.057 where: short stacking energy: -151.173 Base-Backbone interact. energy: -0.065 local terms energy: -135.307407 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -36.169 Dist. restrs. and SS energy: 4.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -477.892508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.892508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.095988 (E_RNA) where: Base-Base interactions energy: -366.859 where: short stacking energy: -135.139 Base-Backbone interact. energy: 13.628 local terms energy: -130.865116 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -33.803 Dist. restrs. and SS energy: 6.203 (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: 3 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -473.782110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.782110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.509202 (E_RNA) where: Base-Base interactions energy: -342.775 where: short stacking energy: -123.419 Base-Backbone interact. energy: -0.138 local terms energy: -134.596354 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -35.390 Dist. restrs. and SS energy: 3.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -468.909793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.909793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.448077 (E_RNA) where: Base-Base interactions energy: -342.390 where: short stacking energy: -117.044 Base-Backbone interact. energy: 0.492 local terms energy: -129.550626 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -35.579 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -443.584101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.584101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.437170 (E_RNA) where: Base-Base interactions energy: -331.566 where: short stacking energy: -115.887 Base-Backbone interact. energy: -0.589 local terms energy: -120.282198 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -28.705 Dist. restrs. and SS energy: 8.853 (S_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: 22 Temperature: 1.300000 Total energy: -481.320161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.320161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.762871 (E_RNA) where: Base-Base interactions energy: -372.431 where: short stacking energy: -133.865 Base-Backbone interact. energy: -0.039 local terms energy: -112.292859 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -35.235 Dist. restrs. and SS energy: 3.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -372.804616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.804616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.633959 (E_RNA) where: Base-Base interactions energy: -267.701 where: short stacking energy: -87.269 Base-Backbone interact. energy: -0.142 local terms energy: -108.791806 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -16.487 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -23.976 Dist. restrs. and SS energy: 3.829 (S_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: 23 Temperature: 0.900000 Total energy: -548.162727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.162727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.092544 (E_RNA) where: Base-Base interactions energy: -406.383 where: short stacking energy: -152.894 Base-Backbone interact. energy: -0.135 local terms energy: -147.574124 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -40.606 Dist. restrs. and SS energy: 5.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -548.914266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.914266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.086346 (E_RNA) where: Base-Base interactions energy: -410.221 where: short stacking energy: -152.483 Base-Backbone interact. energy: -0.367 local terms energy: -139.840984 where: bonds (distance) C4'-P energy: -30.951 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -40.451 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -507.121144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.121144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.877592 (E_RNA) where: Base-Base interactions energy: -375.786 where: short stacking energy: -137.788 Base-Backbone interact. energy: -0.670 local terms energy: -132.421299 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -39.028 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -525.564650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.564650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.610158 (E_RNA) where: Base-Base interactions energy: -391.680 where: short stacking energy: -141.177 Base-Backbone interact. energy: -0.061 local terms energy: -137.424265 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -40.988 Dist. restrs. and SS energy: 3.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -473.614639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.614639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.091214 (E_RNA) where: Base-Base interactions energy: -349.797 where: short stacking energy: -124.101 Base-Backbone interact. energy: 8.017 local terms energy: -136.311458 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -35.236 Dist. restrs. and SS energy: 4.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -466.663409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.663409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.429441 (E_RNA) where: Base-Base interactions energy: -358.203 where: short stacking energy: -121.677 Base-Backbone interact. energy: -0.203 local terms energy: -109.024217 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -19.990 flat angles P-C4'-P energy: -4.588 tors. eta vs tors. theta energy: -32.392 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -456.806364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.806364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.337140 (E_RNA) where: Base-Base interactions energy: -330.420 where: short stacking energy: -118.612 Base-Backbone interact. energy: -0.114 local terms energy: -129.803075 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -36.005 Dist. restrs. and SS energy: 3.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -486.255883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.255883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.682048 (E_RNA) where: Base-Base interactions energy: -374.136 where: short stacking energy: -129.342 Base-Backbone interact. energy: -0.335 local terms energy: -113.211375 where: bonds (distance) C4'-P energy: -12.215 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -21.075 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -31.687 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -422.584462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.584462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.228417 (E_RNA) where: Base-Base interactions energy: -313.864 where: short stacking energy: -107.337 Base-Backbone interact. energy: -0.247 local terms energy: -118.117787 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -21.606 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -29.818 Dist. restrs. and SS energy: 9.644 (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: 2 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -365.260282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.260282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.475180 (E_RNA) where: Base-Base interactions energy: -270.067 where: short stacking energy: -83.559 Base-Backbone interact. energy: -0.083 local terms energy: -104.325631 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -20.970 flat angles P-C4'-P energy: -8.518 tors. eta vs tors. theta energy: -28.959 Dist. restrs. and SS energy: 9.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -553.462027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.462027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.656221 (E_RNA) where: Base-Base interactions energy: -401.805 where: short stacking energy: -143.419 Base-Backbone interact. energy: 1.042 local terms energy: -153.893064 where: bonds (distance) C4'-P energy: -34.283 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -41.461 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -543.238968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.238968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.095924 (E_RNA) where: Base-Base interactions energy: -402.412 where: short stacking energy: -146.687 Base-Backbone interact. energy: -0.209 local terms energy: -145.474369 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -31.807 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -39.055 Dist. restrs. and SS energy: 4.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -511.768835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.768835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.795088 (E_RNA) where: Base-Base interactions energy: -371.699 where: short stacking energy: -144.759 Base-Backbone interact. energy: 0.908 local terms energy: -145.003594 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -37.636 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: 4, replica: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -525.878688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.878688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.552538 (E_RNA) where: Base-Base interactions energy: -388.347 where: short stacking energy: -142.549 Base-Backbone interact. energy: -0.145 local terms energy: -139.111251 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -22.391 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -40.832 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -489.273842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.273842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.752624 (E_RNA) where: Base-Base interactions energy: -365.414 where: short stacking energy: -131.548 Base-Backbone interact. energy: 1.103 local terms energy: -127.442463 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -31.613 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -477.765873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.765873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.085840 (E_RNA) where: Base-Base interactions energy: -358.731 where: short stacking energy: -122.972 Base-Backbone interact. energy: -0.585 local terms energy: -123.769772 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -17.631 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -38.886 Dist. restrs. and SS energy: 5.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -497.340386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.340386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.910985 (E_RNA) where: Base-Base interactions energy: -366.307 where: short stacking energy: -132.433 Base-Backbone interact. energy: -0.365 local terms energy: -133.238448 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -38.007 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: 8, replica: 3 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -451.176080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.176080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.993789 (E_RNA) where: Base-Base interactions energy: -335.451 where: short stacking energy: -117.271 Base-Backbone interact. energy: -0.264 local terms energy: -118.279095 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -33.740 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -411.318179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.318179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.696530 (E_RNA) where: Base-Base interactions energy: -292.390 where: short stacking energy: -101.431 Base-Backbone interact. energy: -0.863 local terms energy: -126.443111 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -20.498 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -33.624 Dist. restrs. and SS energy: 8.378 (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: 2 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -360.341065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.341065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.942142 (E_RNA) where: Base-Base interactions energy: -271.315 where: short stacking energy: -96.845 Base-Backbone interact. energy: -0.819 local terms energy: -98.807448 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -15.823 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -10.267 tors. eta vs tors. theta energy: -28.604 Dist. restrs. and SS energy: 10.601 (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: 7 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -546.590071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.590071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.436839 (E_RNA) where: Base-Base interactions energy: -404.905 where: short stacking energy: -151.778 Base-Backbone interact. energy: -0.491 local terms energy: -143.041298 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -40.923 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -511.806597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.806597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.758900 (E_RNA) where: Base-Base interactions energy: -373.943 where: short stacking energy: -139.488 Base-Backbone interact. energy: -1.424 local terms energy: -139.391843 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -39.733 Dist. restrs. and SS energy: 2.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -531.525998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.525998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.155584 (E_RNA) where: Base-Base interactions energy: -404.988 where: short stacking energy: -148.930 Base-Backbone interact. energy: -0.101 local terms energy: -131.067083 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -19.513 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -38.102 Dist. restrs. and SS energy: 4.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -506.647673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.647673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.437523 (E_RNA) where: Base-Base interactions energy: -388.485 where: short stacking energy: -150.698 Base-Backbone interact. energy: 0.925 local terms energy: -127.877495 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -14.592 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -38.966 Dist. restrs. and SS energy: 8.790 (S_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: 25 Temperature: 1.100000 Total energy: -478.642150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.642150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.404113 (E_RNA) where: Base-Base interactions energy: -358.594 where: short stacking energy: -128.440 Base-Backbone interact. energy: -0.142 local terms energy: -125.668188 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -30.124 Dist. restrs. and SS energy: 5.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -507.707962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.707962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.291509 (E_RNA) where: Base-Base interactions energy: -373.899 where: short stacking energy: -137.597 Base-Backbone interact. energy: 1.794 local terms energy: -137.186605 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -37.903 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -495.368137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.368137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.187640 (E_RNA) where: Base-Base interactions energy: -366.606 where: short stacking energy: -131.086 Base-Backbone interact. energy: 0.575 local terms energy: -130.156976 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -22.825 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -36.975 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -448.476488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.476488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.853338 (E_RNA) where: Base-Base interactions energy: -340.595 where: short stacking energy: -118.789 Base-Backbone interact. energy: -0.107 local terms energy: -113.151106 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -19.175 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -34.802 Dist. restrs. and SS energy: 5.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -410.403201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.403201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.732298 (E_RNA) where: Base-Base interactions energy: -297.632 where: short stacking energy: -113.141 Base-Backbone interact. energy: 0.104 local terms energy: -123.203507 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -31.113 Dist. restrs. and SS energy: 10.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -358.071800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.071800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.504555 (E_RNA) where: Base-Base interactions energy: -262.370 where: short stacking energy: -101.947 Base-Backbone interact. energy: -0.615 local terms energy: -109.519737 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -9.199 tors. eta vs tors. theta energy: -25.224 Dist. restrs. and SS energy: 14.433 (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: 7 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -544.941621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.941621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.202367 (E_RNA) where: Base-Base interactions energy: -408.597 where: short stacking energy: -141.363 Base-Backbone interact. energy: -0.110 local terms energy: -136.495395 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -39.274 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -539.167422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.167422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.293620 (E_RNA) where: Base-Base interactions energy: -402.623 where: short stacking energy: -153.749 Base-Backbone interact. energy: -1.388 local terms energy: -138.282173 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -32.540 flat angles C4'-P-C4' energy: -21.049 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -41.627 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: 3, replica: 10 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -529.903312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.903312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.424128 (E_RNA) where: Base-Base interactions energy: -396.999 where: short stacking energy: -143.971 Base-Backbone interact. energy: -1.366 local terms energy: -135.059006 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -37.120 Dist. restrs. and SS energy: 3.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -514.322445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.322445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.912161 (E_RNA) where: Base-Base interactions energy: -391.159 where: short stacking energy: -147.228 Base-Backbone interact. energy: -0.467 local terms energy: -127.286336 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -14.262 tors. eta vs tors. theta energy: -39.167 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: 5, replica: 4 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -513.447737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.447737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.839792 (E_RNA) where: Base-Base interactions energy: -376.472 where: short stacking energy: -136.902 Base-Backbone interact. energy: -0.748 local terms energy: -138.620064 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -40.082 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -473.198071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.198071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.125950 (E_RNA) where: Base-Base interactions energy: -346.670 where: short stacking energy: -131.115 Base-Backbone interact. energy: -0.090 local terms energy: -128.366730 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -33.277 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -513.589515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.589515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.874698 (E_RNA) where: Base-Base interactions energy: -380.924 where: short stacking energy: -131.335 Base-Backbone interact. energy: -0.771 local terms energy: -133.179465 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -40.857 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -456.378910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.378910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.082977 (E_RNA) where: Base-Base interactions energy: -344.201 where: short stacking energy: -124.236 Base-Backbone interact. energy: -0.350 local terms energy: -115.532233 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -8.053 tors. eta vs tors. theta energy: -36.437 Dist. restrs. and SS energy: 3.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -363.844848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.844848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.487568 (E_RNA) where: Base-Base interactions energy: -285.827 where: short stacking energy: -97.218 Base-Backbone interact. energy: 1.038 local terms energy: -90.007911 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -11.586 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -23.002 Dist. restrs. and SS energy: 10.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -382.128678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.128678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.546598 (E_RNA) where: Base-Base interactions energy: -281.057 where: short stacking energy: -100.692 Base-Backbone interact. energy: -0.404 local terms energy: -113.086252 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -27.361 Dist. restrs. and SS energy: 12.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -536.071177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.071177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.402104 (E_RNA) where: Base-Base interactions energy: -391.592 where: short stacking energy: -138.866 Base-Backbone interact. energy: 1.631 local terms energy: -147.440840 where: bonds (distance) C4'-P energy: -31.359 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -40.282 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -552.353880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.353880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.899211 (E_RNA) where: Base-Base interactions energy: -413.461 where: short stacking energy: -153.571 Base-Backbone interact. energy: -0.501 local terms energy: -142.936960 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -38.815 Dist. restrs. and SS energy: 4.545 (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: 8 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -529.957022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.957022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.327533 (E_RNA) where: Base-Base interactions energy: -386.726 where: short stacking energy: -143.033 Base-Backbone interact. energy: -1.607 local terms energy: -143.994618 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -39.561 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: 4, replica: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -516.922600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.922600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.106351 (E_RNA) where: Base-Base interactions energy: -379.465 where: short stacking energy: -139.879 Base-Backbone interact. energy: -0.481 local terms energy: -147.159791 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -38.367 Dist. restrs. and SS energy: 10.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -524.008530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.008530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.217330 (E_RNA) where: Base-Base interactions energy: -386.577 where: short stacking energy: -142.573 Base-Backbone interact. energy: 0.159 local terms energy: -139.799263 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -39.056 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: 6, replica: 6 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -518.604856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.604856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.993242 (E_RNA) where: Base-Base interactions energy: -378.073 where: short stacking energy: -140.960 Base-Backbone interact. energy: -0.081 local terms energy: -143.839654 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -42.080 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: 7, replica: 5 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -464.219634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.219634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.314058 (E_RNA) where: Base-Base interactions energy: -335.826 where: short stacking energy: -117.790 Base-Backbone interact. energy: -0.041 local terms energy: -133.447721 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -32.451 Dist. restrs. and SS energy: 5.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -445.087854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.087854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.448843 (E_RNA) where: Base-Base interactions energy: -325.459 where: short stacking energy: -112.512 Base-Backbone interact. energy: -1.244 local terms energy: -122.745791 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -32.245 Dist. restrs. and SS energy: 4.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -414.177914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.177914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.784209 (E_RNA) where: Base-Base interactions energy: -302.795 where: short stacking energy: -111.347 Base-Backbone interact. energy: 0.921 local terms energy: -118.909987 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -25.658 Dist. restrs. and SS energy: 6.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -379.810675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.810675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.734067 (E_RNA) where: Base-Base interactions energy: -287.235 where: short stacking energy: -95.845 Base-Backbone interact. energy: -0.192 local terms energy: -102.307874 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -15.477 flat angles C4'-P-C4' energy: -21.742 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -28.261 Dist. restrs. and SS energy: 9.923 (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: 10 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -551.478376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.478376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.315989 (E_RNA) where: Base-Base interactions energy: -410.864 where: short stacking energy: -147.965 Base-Backbone interact. energy: -0.177 local terms energy: -143.274507 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -38.783 Dist. restrs. and SS energy: 2.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -536.015353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.015353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.141767 (E_RNA) where: Base-Base interactions energy: -392.494 where: short stacking energy: -142.277 Base-Backbone interact. energy: -0.094 local terms energy: -145.553897 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -40.642 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: 3, replica: 1 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -522.800510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.800510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.404437 (E_RNA) where: Base-Base interactions energy: -389.448 where: short stacking energy: -147.118 Base-Backbone interact. energy: -0.130 local terms energy: -138.826178 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -40.039 Dist. restrs. and SS energy: 5.604 (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: 8 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -538.261076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.261076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.272228 (E_RNA) where: Base-Base interactions energy: -387.752 where: short stacking energy: -151.276 Base-Backbone interact. energy: -1.673 local terms energy: -152.847218 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -32.323 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -42.846 Dist. restrs. and SS energy: 4.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -521.053156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.053156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.933656 (E_RNA) where: Base-Base interactions energy: -390.263 where: short stacking energy: -150.840 Base-Backbone interact. energy: 0.508 local terms energy: -132.178406 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: -42.869 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: 6, replica: 4 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -516.126646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.126646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.828260 (E_RNA) where: Base-Base interactions energy: -377.115 where: short stacking energy: -134.691 Base-Backbone interact. energy: 2.307 local terms energy: -143.019844 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -41.027 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: 7, replica: 3 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -452.142295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.142295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.178136 (E_RNA) where: Base-Base interactions energy: -335.531 where: short stacking energy: -119.499 Base-Backbone interact. energy: -0.944 local terms energy: -121.702639 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -33.184 Dist. restrs. and SS energy: 6.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -434.401190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.401190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.289345 (E_RNA) where: Base-Base interactions energy: -326.115 where: short stacking energy: -115.584 Base-Backbone interact. energy: -0.047 local terms energy: -115.127671 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -26.232 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: 9, replica: 2 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -411.903453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.903453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.799537 (E_RNA) where: Base-Base interactions energy: -301.291 where: short stacking energy: -105.874 Base-Backbone interact. energy: 0.502 local terms energy: -115.010762 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -25.847 Dist. restrs. and SS energy: 3.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -365.808061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.808061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.972397 (E_RNA) where: Base-Base interactions energy: -279.937 where: short stacking energy: -92.310 Base-Backbone interact. energy: -0.194 local terms energy: -95.840789 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -19.873 flat angles P-C4'-P energy: -9.584 tors. eta vs tors. theta energy: -23.809 Dist. restrs. and SS energy: 10.164 (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: 10 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -545.701871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.701871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.921351 (E_RNA) where: Base-Base interactions energy: -403.497 where: short stacking energy: -144.163 Base-Backbone interact. energy: -0.040 local terms energy: -145.384449 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -36.663 Dist. restrs. and SS energy: 3.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -529.701259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.701259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.978353 (E_RNA) where: Base-Base interactions energy: -406.143 where: short stacking energy: -145.116 Base-Backbone interact. energy: -0.210 local terms energy: -126.187867 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -38.726 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -520.348852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.348852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.693123 (E_RNA) where: Base-Base interactions energy: -387.115 where: short stacking energy: -137.379 Base-Backbone interact. energy: -0.628 local terms energy: -137.949903 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -38.639 Dist. restrs. and SS energy: 5.344 (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: 29 Temperature: 1.050000 Total energy: -538.777654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.777654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.552739 (E_RNA) where: Base-Base interactions energy: -395.989 where: short stacking energy: -139.800 Base-Backbone interact. energy: -0.375 local terms energy: -144.188503 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -40.526 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: 5, replica: 8 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -509.990940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.990940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.129466 (E_RNA) where: Base-Base interactions energy: -375.852 where: short stacking energy: -138.163 Base-Backbone interact. energy: 1.867 local terms energy: -138.145120 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -41.079 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: 6, replica: 4 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -517.426539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.426539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.235800 (E_RNA) where: Base-Base interactions energy: -381.252 where: short stacking energy: -142.484 Base-Backbone interact. energy: 1.066 local terms energy: -140.050110 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -39.086 Dist. restrs. and SS energy: 2.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -482.728872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.728872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.060099 (E_RNA) where: Base-Base interactions energy: -351.576 where: short stacking energy: -122.702 Base-Backbone interact. energy: -0.165 local terms energy: -133.319266 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -34.048 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -460.966620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.966620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.043779 (E_RNA) where: Base-Base interactions energy: -351.708 where: short stacking energy: -118.306 Base-Backbone interact. energy: 1.392 local terms energy: -118.727569 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -30.399 Dist. restrs. and SS energy: 8.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -424.483798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.483798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.096869 (E_RNA) where: Base-Base interactions energy: -319.339 where: short stacking energy: -111.039 Base-Backbone interact. energy: -0.236 local terms energy: -111.521674 where: bonds (distance) C4'-P energy: -16.573 bonds (distance) P-C4' energy: -17.539 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -28.070 Dist. restrs. and SS energy: 6.613 (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: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -366.398237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.398237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.100103 (E_RNA) where: Base-Base interactions energy: -274.698 where: short stacking energy: -96.085 Base-Backbone interact. energy: 1.371 local terms energy: -106.772704 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -26.536 Dist. restrs. and SS energy: 13.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -546.158191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.158191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.917180 (E_RNA) where: Base-Base interactions energy: -403.592 where: short stacking energy: -145.709 Base-Backbone interact. energy: -0.250 local terms energy: -147.075884 where: bonds (distance) C4'-P energy: -30.754 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -38.329 Dist. restrs. and SS energy: 4.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -534.883647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.883647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.659099 (E_RNA) where: Base-Base interactions energy: -398.540 where: short stacking energy: -150.050 Base-Backbone interact. energy: -0.546 local terms energy: -139.573673 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -37.792 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: 3, replica: 6 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -532.654679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.654679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.683433 (E_RNA) where: Base-Base interactions energy: -394.443 where: short stacking energy: -151.825 Base-Backbone interact. energy: -0.026 local terms energy: -140.213618 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -41.670 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -509.771460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.771460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.825595 (E_RNA) where: Base-Base interactions energy: -375.541 where: short stacking energy: -138.566 Base-Backbone interact. energy: -0.202 local terms energy: -138.082510 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -38.795 Dist. restrs. and SS energy: 4.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -509.761803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.761803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.567468 (E_RNA) where: Base-Base interactions energy: -380.131 where: short stacking energy: -148.468 Base-Backbone interact. energy: 0.114 local terms energy: -133.550066 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -40.163 Dist. restrs. and SS energy: 3.806 (S_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: 30 Temperature: 1.150000 Total energy: -512.646860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.646860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.464531 (E_RNA) where: Base-Base interactions energy: -380.755 where: short stacking energy: -142.495 Base-Backbone interact. energy: -0.984 local terms energy: -133.724658 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -39.236 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -475.512114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.512114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.663758 (E_RNA) where: Base-Base interactions energy: -345.721 where: short stacking energy: -131.377 Base-Backbone interact. energy: 1.326 local terms energy: -141.269227 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -29.981 Dist. restrs. and SS energy: 10.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -463.785363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.785363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.903460 (E_RNA) where: Base-Base interactions energy: -341.576 where: short stacking energy: -127.159 Base-Backbone interact. energy: -0.157 local terms energy: -130.170464 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -40.069 Dist. restrs. and SS energy: 8.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -405.843483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.843483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.801896 (E_RNA) where: Base-Base interactions energy: -300.613 where: short stacking energy: -104.762 Base-Backbone interact. energy: -0.338 local terms energy: -112.871972 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -26.810 Dist. restrs. and SS energy: 7.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -385.168238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.168238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.028260 (E_RNA) where: Base-Base interactions energy: -292.260 where: short stacking energy: -99.692 Base-Backbone interact. energy: 0.194 local terms energy: -100.962085 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: -20.868 Dist. restrs. and SS energy: 7.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -558.127792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.127792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.412501 (E_RNA) where: Base-Base interactions energy: -406.789 where: short stacking energy: -151.977 Base-Backbone interact. energy: -0.271 local terms energy: -157.352192 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -41.030 Dist. restrs. and SS energy: 6.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -547.504888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.504888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.506254 (E_RNA) where: Base-Base interactions energy: -411.456 where: short stacking energy: -151.806 Base-Backbone interact. energy: -0.036 local terms energy: -137.014639 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -38.002 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -533.372280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.372280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.285947 (E_RNA) where: Base-Base interactions energy: -394.186 where: short stacking energy: -144.020 Base-Backbone interact. energy: -0.109 local terms energy: -140.991364 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -38.834 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -537.399616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.399616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.151730 (E_RNA) where: Base-Base interactions energy: -390.156 where: short stacking energy: -152.323 Base-Backbone interact. energy: 0.529 local terms energy: -150.524832 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -39.959 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: 5, replica: 7 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -509.082921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.082921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.014758 (E_RNA) where: Base-Base interactions energy: -370.491 where: short stacking energy: -134.297 Base-Backbone interact. energy: -0.466 local terms energy: -140.057071 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -36.481 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -513.817692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.817692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.387884 (E_RNA) where: Base-Base interactions energy: -375.923 where: short stacking energy: -135.314 Base-Backbone interact. energy: -0.974 local terms energy: -138.490873 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -36.422 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -472.700015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.700015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.739836 (E_RNA) where: Base-Base interactions energy: -359.503 where: short stacking energy: -131.715 Base-Backbone interact. energy: 0.124 local terms energy: -119.360554 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -10.729 tors. eta vs tors. theta energy: -31.377 Dist. restrs. and SS energy: 6.040 (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: 3 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -470.730441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.730441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.056304 (E_RNA) where: Base-Base interactions energy: -336.925 where: short stacking energy: -125.885 Base-Backbone interact. energy: -0.294 local terms energy: -136.836941 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -36.305 Dist. restrs. and SS energy: 3.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -395.341354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.341354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.089201 (E_RNA) where: Base-Base interactions energy: -312.285 where: short stacking energy: -99.953 Base-Backbone interact. energy: -1.100 local terms energy: -89.704089 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -15.623 flat angles C4'-P-C4' energy: -17.284 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -23.677 Dist. restrs. and SS energy: 7.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -371.868880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.868880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.712347 (E_RNA) where: Base-Base interactions energy: -279.430 where: short stacking energy: -95.081 Base-Backbone interact. energy: -0.507 local terms energy: -101.775316 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -23.829 Dist. restrs. and SS energy: 9.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -548.896429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.896429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.368431 (E_RNA) where: Base-Base interactions energy: -407.562 where: short stacking energy: -145.388 Base-Backbone interact. energy: -0.328 local terms energy: -147.478144 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -39.315 Dist. restrs. and SS energy: 6.472 (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: 6 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -549.930150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.930150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.076115 (E_RNA) where: Base-Base interactions energy: -402.102 where: short stacking energy: -148.488 Base-Backbone interact. energy: -0.007 local terms energy: -148.967571 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -40.411 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -527.331934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.331934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.383769 (E_RNA) where: Base-Base interactions energy: -389.312 where: short stacking energy: -141.313 Base-Backbone interact. energy: 0.671 local terms energy: -139.742362 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -38.815 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -516.380446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.380446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.025856 (E_RNA) where: Base-Base interactions energy: -387.031 where: short stacking energy: -144.151 Base-Backbone interact. energy: -0.185 local terms energy: -132.061060 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -40.007 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -503.246443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.246443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.112189 (E_RNA) where: Base-Base interactions energy: -371.696 where: short stacking energy: -131.109 Base-Backbone interact. energy: -0.512 local terms energy: -132.904647 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -37.462 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -528.396451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.396451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.590787 (E_RNA) where: Base-Base interactions energy: -391.157 where: short stacking energy: -147.760 Base-Backbone interact. energy: -0.846 local terms energy: -139.587179 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -39.488 Dist. restrs. and SS energy: 3.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -491.702798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.702798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.958993 (E_RNA) where: Base-Base interactions energy: -366.347 where: short stacking energy: -142.259 Base-Backbone interact. energy: -0.666 local terms energy: -132.945380 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -39.970 Dist. restrs. and SS energy: 8.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -460.322356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.322356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.101356 (E_RNA) where: Base-Base interactions energy: -352.465 where: short stacking energy: -133.036 Base-Backbone interact. energy: 0.720 local terms energy: -116.356809 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -12.545 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -32.013 Dist. restrs. and SS energy: 7.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -402.428878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.428878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.990210 (E_RNA) where: Base-Base interactions energy: -289.396 where: short stacking energy: -98.794 Base-Backbone interact. energy: -0.324 local terms energy: -122.270396 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -30.039 Dist. restrs. and SS energy: 9.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -401.559483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.559483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.500720 (E_RNA) where: Base-Base interactions energy: -300.471 where: short stacking energy: -101.843 Base-Backbone interact. energy: -0.536 local terms energy: -113.493502 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -21.473 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -27.366 Dist. restrs. and SS energy: 12.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -550.320355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.320355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.981249 (E_RNA) where: Base-Base interactions energy: -410.095 where: short stacking energy: -153.445 Base-Backbone interact. energy: 0.811 local terms energy: -147.696757 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -39.822 Dist. restrs. and SS energy: 6.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -546.345936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.345936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.919298 (E_RNA) where: Base-Base interactions energy: -403.391 where: short stacking energy: -149.842 Base-Backbone interact. energy: 2.844 local terms energy: -150.371432 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -37.648 Dist. restrs. and SS energy: 4.573 (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: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -534.888266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.888266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.583229 (E_RNA) where: Base-Base interactions energy: -388.743 where: short stacking energy: -145.422 Base-Backbone interact. energy: -0.131 local terms energy: -146.709295 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -36.971 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: 4, replica: 7 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -535.798784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.798784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.200817 (E_RNA) where: Base-Base interactions energy: -402.435 where: short stacking energy: -140.739 Base-Backbone interact. energy: -0.270 local terms energy: -137.495572 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -36.567 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: 5, replica: 1 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -506.254615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.254615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.633689 (E_RNA) where: Base-Base interactions energy: -385.472 where: short stacking energy: -129.376 Base-Backbone interact. energy: -0.185 local terms energy: -121.976643 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -35.570 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -509.620216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.620216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.163830 (E_RNA) where: Base-Base interactions energy: -383.371 where: short stacking energy: -138.264 Base-Backbone interact. energy: -0.518 local terms energy: -126.274955 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: -40.628 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -472.045887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.045887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.177029 (E_RNA) where: Base-Base interactions energy: -351.132 where: short stacking energy: -125.306 Base-Backbone interact. energy: -0.647 local terms energy: -123.398238 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -16.134 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -40.568 Dist. restrs. and SS energy: 3.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -445.617139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.617139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.162058 (E_RNA) where: Base-Base interactions energy: -330.006 where: short stacking energy: -113.412 Base-Backbone interact. energy: -0.587 local terms energy: -121.569271 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -26.341 Dist. restrs. and SS energy: 6.545 (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: 9 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -388.296847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.296847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.996618 (E_RNA) where: Base-Base interactions energy: -290.818 where: short stacking energy: -108.616 Base-Backbone interact. energy: -0.180 local terms energy: -110.999588 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -16.955 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -28.598 Dist. restrs. and SS energy: 13.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -392.449317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.449317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.136087 (E_RNA) where: Base-Base interactions energy: -291.846 where: short stacking energy: -98.096 Base-Backbone interact. energy: -0.200 local terms energy: -110.090014 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -26.039 Dist. restrs. and SS energy: 9.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -557.459399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.459399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.958550 (E_RNA) where: Base-Base interactions energy: -410.753 where: short stacking energy: -158.101 Base-Backbone interact. energy: 0.804 local terms energy: -152.009333 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -38.686 Dist. restrs. and SS energy: 4.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -539.459505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.459505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.365708 (E_RNA) where: Base-Base interactions energy: -397.789 where: short stacking energy: -147.501 Base-Backbone interact. energy: 0.351 local terms energy: -149.928429 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -40.323 Dist. restrs. and SS energy: 7.906 (S_DIST_RNA) chem. 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: -527.899707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.899707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.377540 (E_RNA) where: Base-Base interactions energy: -392.314 where: short stacking energy: -144.174 Base-Backbone interact. energy: -0.056 local terms energy: -138.007670 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -38.514 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -530.055318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.055318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.583880 (E_RNA) where: Base-Base interactions energy: -388.446 where: short stacking energy: -146.295 Base-Backbone interact. energy: -0.322 local terms energy: -147.814934 where: bonds (distance) C4'-P energy: -31.049 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -39.538 Dist. restrs. and SS energy: 6.529 (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: 8 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -519.289163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.289163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.015713 (E_RNA) where: Base-Base interactions energy: -386.829 where: short stacking energy: -143.662 Base-Backbone interact. energy: -0.082 local terms energy: -134.104769 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -38.121 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -496.595277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.595277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.030948 (E_RNA) where: Base-Base interactions energy: -361.569 where: short stacking energy: -136.914 Base-Backbone interact. energy: -0.479 local terms energy: -141.982831 where: bonds (distance) C4'-P energy: -29.313 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -39.522 Dist. restrs. and SS energy: 7.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -488.088805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.088805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.534048 (E_RNA) where: Base-Base interactions energy: -357.943 where: short stacking energy: -138.898 Base-Backbone interact. energy: -1.382 local terms energy: -135.208431 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -40.562 Dist. restrs. and SS energy: 6.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -445.002510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.002510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.528281 (E_RNA) where: Base-Base interactions energy: -337.847 where: short stacking energy: -119.181 Base-Backbone interact. energy: -0.414 local terms energy: -116.267078 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -29.544 Dist. restrs. and SS energy: 9.526 (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: 2 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -423.072675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.072675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.346643 (E_RNA) where: Base-Base interactions energy: -322.725 where: short stacking energy: -114.542 Base-Backbone interact. energy: 1.331 local terms energy: -110.953246 where: bonds (distance) C4'-P energy: -15.711 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -29.038 Dist. restrs. and SS energy: 9.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -389.089003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.089003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.113055 (E_RNA) where: Base-Base interactions energy: -297.634 where: short stacking energy: -107.205 Base-Backbone interact. energy: -0.353 local terms energy: -102.126024 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -19.032 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -25.882 Dist. restrs. and SS energy: 11.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -554.875221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.875221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.013113 (E_RNA) where: Base-Base interactions energy: -408.098 where: short stacking energy: -148.464 Base-Backbone interact. energy: 1.244 local terms energy: -151.159310 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -31.787 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -38.461 Dist. restrs. and SS energy: 3.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -541.481469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.481469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.065539 (E_RNA) where: Base-Base interactions energy: -402.311 where: short stacking energy: -154.798 Base-Backbone interact. energy: 3.958 local terms energy: -146.711892 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -40.691 Dist. restrs. and SS energy: 3.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -536.746278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.746278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.743954 (E_RNA) where: Base-Base interactions energy: -394.112 where: short stacking energy: -149.731 Base-Backbone interact. energy: -0.359 local terms energy: -148.272863 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -40.686 Dist. restrs. and SS energy: 5.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -544.040112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.040112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.124658 (E_RNA) where: Base-Base interactions energy: -388.746 where: short stacking energy: -148.012 Base-Backbone interact. energy: -0.819 local terms energy: -155.560092 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -30.951 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -43.466 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -527.954607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.954607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.988879 (E_RNA) where: Base-Base interactions energy: -387.049 where: short stacking energy: -143.749 Base-Backbone interact. energy: -0.179 local terms energy: -148.761027 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -32.757 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -38.414 Dist. restrs. and SS energy: 8.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -484.731011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.731011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.538143 (E_RNA) where: Base-Base interactions energy: -358.734 where: short stacking energy: -135.140 Base-Backbone interact. energy: -1.416 local terms energy: -128.387818 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -37.310 Dist. restrs. and SS energy: 3.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -500.315626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.315626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.534194 (E_RNA) where: Base-Base interactions energy: -374.389 where: short stacking energy: -141.230 Base-Backbone interact. energy: -0.241 local terms energy: -128.904167 where: bonds (distance) C4'-P energy: -15.856 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -42.131 Dist. restrs. and SS energy: 3.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -429.984271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.984271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.663263 (E_RNA) where: Base-Base interactions energy: -318.537 where: short stacking energy: -109.371 Base-Backbone interact. energy: -0.068 local terms energy: -118.057632 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -30.401 Dist. restrs. and SS energy: 6.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -412.484918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.484918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.022716 (E_RNA) where: Base-Base interactions energy: -304.390 where: short stacking energy: -119.834 Base-Backbone interact. energy: -0.749 local terms energy: -118.883692 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -30.090 Dist. restrs. and SS energy: 11.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -392.585955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.585955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.639678 (E_RNA) where: Base-Base interactions energy: -310.247 where: short stacking energy: -120.113 Base-Backbone interact. energy: 1.389 local terms energy: -99.781959 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -19.007 flat angles C4'-P-C4' energy: -22.435 flat angles P-C4'-P energy: -8.965 tors. eta vs tors. theta energy: -29.003 Dist. restrs. and SS energy: 16.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -542.761530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.761530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.379578 (E_RNA) where: Base-Base interactions energy: -390.772 where: short stacking energy: -147.080 Base-Backbone interact. energy: 2.414 local terms energy: -156.020674 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -32.423 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -38.745 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: 2, replica: 6 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -549.956501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.956501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.788317 (E_RNA) where: Base-Base interactions energy: -400.763 where: short stacking energy: -149.582 Base-Backbone interact. energy: 2.562 local terms energy: -154.587077 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -38.867 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: 3, replica: 8 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -550.182999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.182999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.820961 (E_RNA) where: Base-Base interactions energy: -402.515 where: short stacking energy: -149.066 Base-Backbone interact. energy: -0.721 local terms energy: -147.585182 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -41.495 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -535.762099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.762099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.824577 (E_RNA) where: Base-Base interactions energy: -400.231 where: short stacking energy: -153.740 Base-Backbone interact. energy: -0.607 local terms energy: -140.987521 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -40.395 Dist. restrs. and SS energy: 6.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -512.712857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.712857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.327342 (E_RNA) where: Base-Base interactions energy: -382.811 where: short stacking energy: -143.892 Base-Backbone interact. energy: -0.621 local terms energy: -138.895215 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -38.592 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: 6, replica: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -485.437925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.437925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.258214 (E_RNA) where: Base-Base interactions energy: -356.883 where: short stacking energy: -134.137 Base-Backbone interact. energy: -0.895 local terms energy: -130.480078 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -38.917 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -504.582544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.582544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.735265 (E_RNA) where: Base-Base interactions energy: -382.628 where: short stacking energy: -135.785 Base-Backbone interact. energy: 0.004 local terms energy: -124.111064 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -20.178 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -34.206 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -411.172869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.172869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.222468 (E_RNA) where: Base-Base interactions energy: -302.587 where: short stacking energy: -109.344 Base-Backbone interact. energy: -0.067 local terms energy: -119.568806 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -32.761 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -12.873 tors. eta vs tors. theta energy: -27.887 Dist. restrs. and SS energy: 11.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -399.985789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.985789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.224340 (E_RNA) where: Base-Base interactions energy: -299.961 where: short stacking energy: -110.116 Base-Backbone interact. energy: -0.414 local terms energy: -108.848972 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -20.318 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -27.870 Dist. restrs. and SS energy: 9.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -402.182440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.182440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.691010 (E_RNA) where: Base-Base interactions energy: -307.272 where: short stacking energy: -108.683 Base-Backbone interact. energy: 0.406 local terms energy: -110.825238 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -25.586 Dist. restrs. and SS energy: 15.509 (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: 4 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -544.969301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.969301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.729197 (E_RNA) where: Base-Base interactions energy: -383.936 where: short stacking energy: -142.891 Base-Backbone interact. energy: -0.158 local terms energy: -162.635619 where: bonds (distance) C4'-P energy: -33.314 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -36.978 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -553.809450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.809450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.999426 (E_RNA) where: Base-Base interactions energy: -403.440 where: short stacking energy: -147.891 Base-Backbone interact. energy: -0.178 local terms energy: -150.381516 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -41.073 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -543.474366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.474366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.713058 (E_RNA) where: Base-Base interactions energy: -402.993 where: short stacking energy: -144.634 Base-Backbone interact. energy: -1.690 local terms energy: -142.029859 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -37.536 Dist. restrs. and SS energy: 3.239 (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: 10 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -537.331156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.331156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.870723 (E_RNA) where: Base-Base interactions energy: -405.099 where: short stacking energy: -152.220 Base-Backbone interact. energy: -0.535 local terms energy: -139.236463 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -40.591 Dist. restrs. and SS energy: 7.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -520.808662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.808662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.130555 (E_RNA) where: Base-Base interactions energy: -394.997 where: short stacking energy: -141.288 Base-Backbone interact. energy: -0.093 local terms energy: -131.040734 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -36.012 Dist. restrs. and SS energy: 5.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -502.730384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.730384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.186606 (E_RNA) where: Base-Base interactions energy: -379.585 where: short stacking energy: -137.957 Base-Backbone interact. energy: -0.785 local terms energy: -126.066519 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -36.950 Dist. restrs. and SS energy: 3.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -493.112106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.112106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.765961 (E_RNA) where: Base-Base interactions energy: -362.247 where: short stacking energy: -140.122 Base-Backbone interact. energy: -0.509 local terms energy: -135.010132 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -23.418 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -41.155 Dist. restrs. and SS energy: 4.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -425.712525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.712525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.194155 (E_RNA) where: Base-Base interactions energy: -317.226 where: short stacking energy: -112.293 Base-Backbone interact. energy: -0.150 local terms energy: -119.818483 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -29.058 Dist. restrs. and SS energy: 11.482 (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: 5 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -395.132570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.132570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.162930 (E_RNA) where: Base-Base interactions energy: -289.693 where: short stacking energy: -97.199 Base-Backbone interact. energy: -1.556 local terms energy: -112.914056 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -20.591 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -26.004 Dist. restrs. and SS energy: 9.030 (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: 2 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -414.536403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.536403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.259640 (E_RNA) where: Base-Base interactions energy: -302.060 where: short stacking energy: -103.672 Base-Backbone interact. energy: 2.062 local terms energy: -124.261059 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -27.650 Dist. restrs. and SS energy: 9.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -567.930193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.930193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.033273 (E_RNA) where: Base-Base interactions energy: -420.583 where: short stacking energy: -154.279 Base-Backbone interact. energy: -0.642 local terms energy: -146.808293 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -40.847 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: 4 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -538.103387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.103387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.811690 (E_RNA) where: Base-Base interactions energy: -393.013 where: short stacking energy: -142.827 Base-Backbone interact. energy: -1.859 local terms energy: -143.939131 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -37.302 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: 38 Temperature: 1.000000 Total energy: -538.712786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.712786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.292589 (E_RNA) where: Base-Base interactions energy: -404.274 where: short stacking energy: -151.595 Base-Backbone interact. energy: 3.004 local terms energy: -140.022671 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -36.533 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -526.047508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.047508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.024013 (E_RNA) where: Base-Base interactions energy: -385.423 where: short stacking energy: -146.509 Base-Backbone interact. energy: 0.381 local terms energy: -146.981696 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -38.388 Dist. restrs. and SS energy: 5.977 (S_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: 38 Temperature: 1.100000 Total energy: -512.098675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.098675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.088460 (E_RNA) where: Base-Base interactions energy: -368.630 where: short stacking energy: -140.964 Base-Backbone interact. energy: -0.496 local terms energy: -149.962189 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -38.590 Dist. restrs. and SS energy: 6.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -508.961220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.961220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.222907 (E_RNA) where: Base-Base interactions energy: -385.101 where: short stacking energy: -146.956 Base-Backbone interact. energy: 0.784 local terms energy: -132.905306 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -39.966 Dist. restrs. and SS energy: 8.262 (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: 3 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -498.445819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.445819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.276628 (E_RNA) where: Base-Base interactions energy: -381.536 where: short stacking energy: -145.810 Base-Backbone interact. energy: -0.319 local terms energy: -119.421544 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -39.696 Dist. restrs. and SS energy: 2.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -410.544322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.544322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.660586 (E_RNA) where: Base-Base interactions energy: -290.369 where: short stacking energy: -100.840 Base-Backbone interact. energy: -0.121 local terms energy: -129.170374 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -34.877 Dist. restrs. and SS energy: 9.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -402.515688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.515688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.476067 (E_RNA) where: Base-Base interactions energy: -293.883 where: short stacking energy: -97.745 Base-Backbone interact. energy: -0.233 local terms energy: -117.359461 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -27.826 Dist. restrs. and SS energy: 8.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -390.336968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.336968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.226236 (E_RNA) where: Base-Base interactions energy: -285.315 where: short stacking energy: -96.483 Base-Backbone interact. energy: -0.150 local terms energy: -116.760790 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -31.596 flat angles C4'-P-C4' energy: -16.775 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -32.276 Dist. restrs. and SS energy: 11.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -581.842618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.842618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.169633 (E_RNA) where: Base-Base interactions energy: -422.701 where: short stacking energy: -159.597 Base-Backbone interact. energy: -0.790 local terms energy: -158.678455 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -46.382 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -544.689518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.689518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.300991 (E_RNA) where: Base-Base interactions energy: -403.096 where: short stacking energy: -148.541 Base-Backbone interact. energy: -0.851 local terms energy: -143.353663 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -38.691 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -539.533679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.533679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.450736 (E_RNA) where: Base-Base interactions energy: -399.986 where: short stacking energy: -147.615 Base-Backbone interact. energy: -0.377 local terms energy: -140.087991 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -39.746 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -533.557695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.557695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.669752 (E_RNA) where: Base-Base interactions energy: -396.273 where: short stacking energy: -153.808 Base-Backbone interact. energy: 1.010 local terms energy: -143.407044 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -39.564 Dist. restrs. and SS energy: 5.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -506.837929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.837929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.613123 (E_RNA) where: Base-Base interactions energy: -375.556 where: short stacking energy: -134.008 Base-Backbone interact. energy: -1.863 local terms energy: -135.195054 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -39.728 Dist. restrs. and SS energy: 5.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -517.575213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.575213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.489652 (E_RNA) where: Base-Base interactions energy: -371.864 where: short stacking energy: -140.916 Base-Backbone interact. energy: -0.443 local terms energy: -148.182605 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -41.042 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: 7, replica: 7 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -487.741839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.741839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.175704 (E_RNA) where: Base-Base interactions energy: -379.114 where: short stacking energy: -136.606 Base-Backbone interact. energy: -0.392 local terms energy: -115.669346 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -8.859 tors. eta vs tors. theta energy: -36.882 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: 8, replica: 2 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -403.504867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.504867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.028147 (E_RNA) where: Base-Base interactions energy: -294.131 where: short stacking energy: -107.226 Base-Backbone interact. energy: -0.826 local terms energy: -124.071138 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -32.629 Dist. restrs. and SS energy: 15.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -385.518891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.518891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.529629 (E_RNA) where: Base-Base interactions energy: -295.676 where: short stacking energy: -110.095 Base-Backbone interact. energy: -0.373 local terms energy: -102.481463 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: -30.205 Dist. restrs. and SS energy: 13.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -397.930339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.930339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.868715 (E_RNA) where: Base-Base interactions energy: -294.081 where: short stacking energy: -94.279 Base-Backbone interact. energy: -0.285 local terms energy: -110.502449 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -26.966 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: 8 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -575.783704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.783704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.973817 (E_RNA) where: Base-Base interactions energy: -416.233 where: short stacking energy: -155.586 Base-Backbone interact. energy: -1.124 local terms energy: -158.616263 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -45.033 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: 6 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -529.581013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.581013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.903466 (E_RNA) where: Base-Base interactions energy: -396.355 where: short stacking energy: -149.040 Base-Backbone interact. energy: 1.638 local terms energy: -138.187189 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -37.981 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: 3, replica: 10 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -526.621626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.621626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.389843 (E_RNA) where: Base-Base interactions energy: -390.315 where: short stacking energy: -144.403 Base-Backbone interact. energy: -0.083 local terms energy: -139.992684 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -40.878 Dist. restrs. and SS energy: 3.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -520.233659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.233659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.182249 (E_RNA) where: Base-Base interactions energy: -387.273 where: short stacking energy: -142.161 Base-Backbone interact. energy: 0.050 local terms energy: -134.959474 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -38.042 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: 5, replica: 3 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -520.893437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.893437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.892831 (E_RNA) where: Base-Base interactions energy: -390.889 where: short stacking energy: -147.881 Base-Backbone interact. energy: -0.524 local terms energy: -130.480170 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -32.138 flat angles C4'-P-C4' energy: -15.596 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -41.944 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: 1 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -515.171818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.171818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.775091 (E_RNA) where: Base-Base interactions energy: -370.196 where: short stacking energy: -146.982 Base-Backbone interact. energy: -0.375 local terms energy: -150.203627 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -41.038 Dist. restrs. and SS energy: 5.603 (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: 7 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -484.207374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.207374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.970479 (E_RNA) where: Base-Base interactions energy: -366.276 where: short stacking energy: -129.564 Base-Backbone interact. energy: 0.852 local terms energy: -125.546916 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -36.100 Dist. restrs. and SS energy: 6.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -418.398427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.398427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.564493 (E_RNA) where: Base-Base interactions energy: -310.919 where: short stacking energy: -103.860 Base-Backbone interact. energy: -0.619 local terms energy: -118.026968 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -28.733 Dist. restrs. and SS energy: 11.166 (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: 9 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -411.380160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.380160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.298892 (E_RNA) where: Base-Base interactions energy: -301.362 where: short stacking energy: -110.840 Base-Backbone interact. energy: 0.600 local terms energy: -119.536729 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -30.266 Dist. restrs. and SS energy: 8.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -400.075932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.075932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.654530 (E_RNA) where: Base-Base interactions energy: -292.664 where: short stacking energy: -98.431 Base-Backbone interact. energy: -0.394 local terms energy: -113.596540 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -17.557 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -27.796 Dist. restrs. and SS energy: 6.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -576.557224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.557224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.850004 (E_RNA) where: Base-Base interactions energy: -423.538 where: short stacking energy: -160.447 Base-Backbone interact. energy: -0.912 local terms energy: -152.400204 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -44.655 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -540.601540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.601540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.034335 (E_RNA) where: Base-Base interactions energy: -400.679 where: short stacking energy: -144.881 Base-Backbone interact. energy: 1.990 local terms energy: -142.345957 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -37.540 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: 3, replica: 10 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -524.741711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.741711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.542476 (E_RNA) where: Base-Base interactions energy: -384.668 where: short stacking energy: -149.253 Base-Backbone interact. energy: -0.880 local terms energy: -143.995167 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -37.810 Dist. restrs. and SS energy: 4.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -521.927714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.927714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.482687 (E_RNA) where: Base-Base interactions energy: -395.038 where: short stacking energy: -145.687 Base-Backbone interact. energy: 0.386 local terms energy: -127.831470 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -38.441 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -524.107060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.107060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.568916 (E_RNA) where: Base-Base interactions energy: -378.511 where: short stacking energy: -145.739 Base-Backbone interact. energy: 0.724 local terms energy: -148.781747 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -28.038 tors. eta vs tors. theta energy: -39.963 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -513.986868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.986868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.667417 (E_RNA) where: Base-Base interactions energy: -372.672 where: short stacking energy: -136.548 Base-Backbone interact. energy: -0.308 local terms energy: -142.647801 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -38.821 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -476.084098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.084098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.271954 (E_RNA) where: Base-Base interactions energy: -345.214 where: short stacking energy: -126.863 Base-Backbone interact. energy: -0.466 local terms energy: -136.592635 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -36.031 Dist. restrs. and SS energy: 6.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -414.443461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.443461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.604829 (E_RNA) where: Base-Base interactions energy: -306.211 where: short stacking energy: -115.951 Base-Backbone interact. energy: -0.775 local terms energy: -117.618978 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -31.225 Dist. restrs. and SS energy: 10.161 (S_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: 41 Temperature: 1.300000 Total energy: -417.612748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.612748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.613002 (E_RNA) where: Base-Base interactions energy: -306.371 where: short stacking energy: -112.521 Base-Backbone interact. energy: 1.157 local terms energy: -123.399106 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -21.598 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -33.871 Dist. restrs. and SS energy: 11.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -393.181344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.181344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.701567 (E_RNA) where: Base-Base interactions energy: -295.781 where: short stacking energy: -99.388 Base-Backbone interact. energy: -0.082 local terms energy: -105.839017 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -20.853 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -30.292 Dist. restrs. and SS energy: 8.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -586.274146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.274146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.462329 (E_RNA) where: Base-Base interactions energy: -422.768 where: short stacking energy: -161.171 Base-Backbone interact. energy: -0.443 local terms energy: -163.251151 where: bonds (distance) C4'-P energy: -32.015 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -45.870 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -537.709699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.709699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.429486 (E_RNA) where: Base-Base interactions energy: -392.315 where: short stacking energy: -147.576 Base-Backbone interact. energy: 1.253 local terms energy: -149.367519 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -41.660 Dist. restrs. and SS energy: 2.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -536.300083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.300083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.912938 (E_RNA) where: Base-Base interactions energy: -397.708 where: short stacking energy: -147.941 Base-Backbone interact. energy: -0.813 local terms energy: -138.392073 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -22.434 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -40.685 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: 4, replica: 10 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -521.832683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.832683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.889424 (E_RNA) where: Base-Base interactions energy: -384.113 where: short stacking energy: -137.168 Base-Backbone interact. energy: 0.055 local terms energy: -140.830607 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -37.615 Dist. restrs. and SS energy: 3.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -513.621038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.621038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.875453 (E_RNA) where: Base-Base interactions energy: -377.177 where: short stacking energy: -147.370 Base-Backbone interact. energy: -0.380 local terms energy: -138.317702 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -35.688 Dist. restrs. and SS energy: 2.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -502.329717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.329717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.693815 (E_RNA) where: Base-Base interactions energy: -365.026 where: short stacking energy: -135.304 Base-Backbone interact. energy: -0.162 local terms energy: -141.463609 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -40.833 Dist. restrs. and SS energy: 3.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.958 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -495.309972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.309972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.439168 (E_RNA) where: Base-Base interactions energy: -369.756 where: short stacking energy: -130.183 Base-Backbone interact. energy: -0.003 local terms energy: -127.680430 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -34.214 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -407.231946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.231946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.840444 (E_RNA) where: Base-Base interactions energy: -305.195 where: short stacking energy: -113.131 Base-Backbone interact. energy: -1.040 local terms energy: -111.605407 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -19.600 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -30.684 Dist. restrs. and SS energy: 10.608 (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: 5 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -406.041476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.041476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.079411 (E_RNA) where: Base-Base interactions energy: -312.163 where: short stacking energy: -102.355 Base-Backbone interact. energy: 0.037 local terms energy: -104.953086 where: bonds (distance) C4'-P energy: -15.099 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: -29.270 Dist. restrs. and SS energy: 11.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -388.454835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.454835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.920399 (E_RNA) where: Base-Base interactions energy: -302.660 where: short stacking energy: -107.074 Base-Backbone interact. energy: 0.599 local terms energy: -97.859191 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -16.641 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -7.563 tors. eta vs tors. theta energy: -25.190 Dist. restrs. and SS energy: 11.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -585.443529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.443529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.610926 (E_RNA) where: Base-Base interactions energy: -425.989 where: short stacking energy: -159.780 Base-Backbone interact. energy: -0.595 local terms energy: -159.026686 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -45.510 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: 3 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -549.727039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.727039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.049329 (E_RNA) where: Base-Base interactions energy: -402.583 where: short stacking energy: -150.149 Base-Backbone interact. energy: -0.483 local terms energy: -146.983396 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -41.354 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: 6 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -536.449591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.449591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.972311 (E_RNA) where: Base-Base interactions energy: -403.155 where: short stacking energy: -147.194 Base-Backbone interact. energy: 1.604 local terms energy: -138.420355 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -38.775 Dist. restrs. and SS energy: 3.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -516.830868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.830868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.828672 (E_RNA) where: Base-Base interactions energy: -394.887 where: short stacking energy: -148.392 Base-Backbone interact. energy: 1.093 local terms energy: -135.034348 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -37.610 Dist. restrs. and SS energy: 11.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -516.521187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.521187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.467949 (E_RNA) where: Base-Base interactions energy: -381.645 where: short stacking energy: -138.229 Base-Backbone interact. energy: 0.728 local terms energy: -137.550482 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -37.373 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -497.214252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.214252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.511422 (E_RNA) where: Base-Base interactions energy: -384.985 where: short stacking energy: -133.400 Base-Backbone interact. energy: 3.092 local terms energy: -118.618438 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -33.029 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: 7, replica: 1 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -506.166299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.166299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.045465 (E_RNA) where: Base-Base interactions energy: -379.626 where: short stacking energy: -136.697 Base-Backbone interact. energy: -0.351 local terms energy: -130.322132 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -41.325 Dist. restrs. and SS energy: 3.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -415.645713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.645713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.691004 (E_RNA) where: Base-Base interactions energy: -311.752 where: short stacking energy: -102.680 Base-Backbone interact. energy: -0.204 local terms energy: -112.734538 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -10.602 tors. eta vs tors. theta energy: -32.912 Dist. restrs. and SS energy: 9.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -417.019779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.019779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.661554 (E_RNA) where: Base-Base interactions energy: -307.819 where: short stacking energy: -103.197 Base-Backbone interact. energy: -0.714 local terms energy: -117.128647 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -22.051 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -29.011 Dist. restrs. and SS energy: 8.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -375.443854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.443854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.129535 (E_RNA) where: Base-Base interactions energy: -285.596 where: short stacking energy: -89.304 Base-Backbone interact. energy: 0.090 local terms energy: -102.623126 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -16.262 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -25.248 Dist. restrs. and SS energy: 12.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -583.296365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.296365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.581359 (E_RNA) where: Base-Base interactions energy: -426.771 where: short stacking energy: -160.794 Base-Backbone interact. energy: -1.365 local terms energy: -155.444907 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -45.518 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: 3 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -559.518198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.518198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.108286 (E_RNA) where: Base-Base interactions energy: -407.532 where: short stacking energy: -153.117 Base-Backbone interact. energy: -0.425 local terms energy: -152.150606 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -43.569 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: 3, replica: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -537.640355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.640355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.334552 (E_RNA) where: Base-Base interactions energy: -392.308 where: short stacking energy: -139.590 Base-Backbone interact. energy: 2.237 local terms energy: -149.262866 where: bonds (distance) C4'-P energy: -30.815 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -38.878 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -519.101983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.101983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.540281 (E_RNA) where: Base-Base interactions energy: -381.459 where: short stacking energy: -139.673 Base-Backbone interact. energy: -0.594 local terms energy: -142.486735 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -36.705 Dist. restrs. and SS energy: 5.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -510.369649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.369649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.875323 (E_RNA) where: Base-Base interactions energy: -376.047 where: short stacking energy: -132.018 Base-Backbone interact. energy: -0.603 local terms energy: -135.225285 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -35.250 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -473.405276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.405276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.282584 (E_RNA) where: Base-Base interactions energy: -348.324 where: short stacking energy: -119.751 Base-Backbone interact. energy: -0.390 local terms energy: -127.568411 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -31.772 Dist. restrs. and SS energy: 2.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -498.989667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.989667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.923750 (E_RNA) where: Base-Base interactions energy: -381.049 where: short stacking energy: -138.600 Base-Backbone interact. energy: -0.220 local terms energy: -129.430068 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -24.435 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -39.051 Dist. restrs. and SS energy: 6.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.775 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -436.900305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.900305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.765259 (E_RNA) where: Base-Base interactions energy: -317.021 where: short stacking energy: -110.882 Base-Backbone interact. energy: -0.402 local terms energy: -123.342251 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -30.864 Dist. restrs. and SS energy: 3.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -415.174437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.174437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.332245 (E_RNA) where: Base-Base interactions energy: -294.624 where: short stacking energy: -111.471 Base-Backbone interact. energy: -0.378 local terms energy: -128.330702 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -34.867 Dist. restrs. and SS energy: 8.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -385.623976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.623976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.420812 (E_RNA) where: Base-Base interactions energy: -298.086 where: short stacking energy: -100.735 Base-Backbone interact. energy: -0.930 local terms energy: -91.405052 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -16.934 flat angles P-C4'-P energy: -8.217 tors. eta vs tors. theta energy: -23.484 Dist. restrs. and SS energy: 4.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -581.064423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.064423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.549204 (E_RNA) where: Base-Base interactions energy: -422.371 where: short stacking energy: -160.838 Base-Backbone interact. energy: -0.652 local terms energy: -158.526377 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -47.254 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -556.318683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.318683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.200484 (E_RNA) where: Base-Base interactions energy: -402.953 where: short stacking energy: -145.424 Base-Backbone interact. energy: -0.396 local terms energy: -153.851366 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -45.021 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: 3, replica: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -523.925132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.925132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.960365 (E_RNA) where: Base-Base interactions energy: -385.029 where: short stacking energy: -139.609 Base-Backbone interact. energy: 0.596 local terms energy: -141.527414 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -36.794 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: 4, replica: 4 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -524.860217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.860217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.202259 (E_RNA) where: Base-Base interactions energy: -384.612 where: short stacking energy: -146.657 Base-Backbone interact. energy: -1.249 local terms energy: -141.341590 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -38.440 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -511.662064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.662064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.517657 (E_RNA) where: Base-Base interactions energy: -382.596 where: short stacking energy: -137.893 Base-Backbone interact. energy: -0.078 local terms energy: -130.843746 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -20.973 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -38.347 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: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -509.471791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.471791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.217125 (E_RNA) where: Base-Base interactions energy: -380.340 where: short stacking energy: -148.057 Base-Backbone interact. energy: -0.361 local terms energy: -133.599740 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -41.454 Dist. restrs. and SS energy: 3.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.084 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -479.418859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.418859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.555952 (E_RNA) where: Base-Base interactions energy: -354.438 where: short stacking energy: -120.728 Base-Backbone interact. energy: -0.048 local terms energy: -128.070119 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -30.443 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: 8, replica: 5 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -422.706769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.706769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.048824 (E_RNA) where: Base-Base interactions energy: -318.869 where: short stacking energy: -103.551 Base-Backbone interact. energy: -0.254 local terms energy: -112.925314 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -26.586 Dist. restrs. and SS energy: 9.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -423.013735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.013735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.431224 (E_RNA) where: Base-Base interactions energy: -316.263 where: short stacking energy: -119.811 Base-Backbone interact. energy: 2.188 local terms energy: -117.355857 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -17.506 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -31.198 Dist. restrs. and SS energy: 8.417 (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: 2 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -356.539306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.539306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.232719 (E_RNA) where: Base-Base interactions energy: -290.431 where: short stacking energy: -96.465 Base-Backbone interact. energy: -1.223 local terms energy: -76.579470 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -3.954 flat angles C4'-P-C4' energy: -17.364 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -17.501 Dist. restrs. and SS energy: 11.693 (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: 8 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -571.270078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.270078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.727430 (E_RNA) where: Base-Base interactions energy: -418.515 where: short stacking energy: -157.197 Base-Backbone interact. energy: -0.621 local terms energy: -152.591765 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -45.360 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: 2, replica: 3 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -560.654802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.654802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.934871 (E_RNA) where: Base-Base interactions energy: -406.210 where: short stacking energy: -147.316 Base-Backbone interact. energy: -0.663 local terms energy: -154.061204 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -43.034 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -542.219485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.219485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.248633 (E_RNA) where: Base-Base interactions energy: -401.205 where: short stacking energy: -146.025 Base-Backbone interact. energy: -0.735 local terms energy: -145.308528 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -40.113 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: 4, replica: 6 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -528.231801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.231801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.466894 (E_RNA) where: Base-Base interactions energy: -383.915 where: short stacking energy: -147.599 Base-Backbone interact. energy: 0.049 local terms energy: -146.601214 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -40.058 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -516.036910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.036910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.444664 (E_RNA) where: Base-Base interactions energy: -393.873 where: short stacking energy: -145.576 Base-Backbone interact. energy: -0.194 local terms energy: -128.703252 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -39.940 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.326 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -493.321737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.321737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.651916 (E_RNA) where: Base-Base interactions energy: -382.335 where: short stacking energy: -136.357 Base-Backbone interact. energy: 0.124 local terms energy: -113.440349 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -13.423 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -34.318 Dist. restrs. and SS energy: 2.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -453.594092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.594092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.464017 (E_RNA) where: Base-Base interactions energy: -337.092 where: short stacking energy: -109.050 Base-Backbone interact. energy: -0.003 local terms energy: -120.451085 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -31.966 Dist. restrs. and SS energy: 3.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -472.961157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.961157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.333034 (E_RNA) where: Base-Base interactions energy: -357.710 where: short stacking energy: -123.099 Base-Backbone interact. energy: -0.220 local terms energy: -119.403505 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -31.367 Dist. restrs. and SS energy: 4.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -416.146012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.146012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.985761 (E_RNA) where: Base-Base interactions energy: -301.901 where: short stacking energy: -108.687 Base-Backbone interact. energy: 0.988 local terms energy: -126.072599 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -31.406 Dist. restrs. and SS energy: 10.840 (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: 2 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -402.654489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.654489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.908868 (E_RNA) where: Base-Base interactions energy: -299.204 where: short stacking energy: -96.287 Base-Backbone interact. energy: -0.856 local terms energy: -113.410449 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -27.534 Dist. restrs. and SS energy: 10.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -568.727210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.727210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.434551 (E_RNA) where: Base-Base interactions energy: -416.496 where: short stacking energy: -161.001 Base-Backbone interact. energy: -0.403 local terms energy: -153.842274 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -45.093 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.306 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -580.164120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.164120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.331148 (E_RNA) where: Base-Base interactions energy: -420.776 where: short stacking energy: -157.507 Base-Backbone interact. energy: -1.509 local terms energy: -158.045488 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -33.549 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -45.886 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: 4 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -534.843985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.843985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.936379 (E_RNA) where: Base-Base interactions energy: -392.608 where: short stacking energy: -142.630 Base-Backbone interact. energy: 0.834 local terms energy: -144.163340 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -40.102 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -524.826229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.826229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.999437 (E_RNA) where: Base-Base interactions energy: -376.193 where: short stacking energy: -130.372 Base-Backbone interact. energy: -0.321 local terms energy: -150.693931 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -44.337 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -516.199325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.199325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.978059 (E_RNA) where: Base-Base interactions energy: -380.601 where: short stacking energy: -147.141 Base-Backbone interact. energy: 0.998 local terms energy: -142.374854 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -40.532 Dist. restrs. and SS energy: 5.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -507.475416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.475416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.871728 (E_RNA) where: Base-Base interactions energy: -380.524 where: short stacking energy: -129.512 Base-Backbone interact. energy: 1.702 local terms energy: -133.048914 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -30.730 Dist. restrs. and SS energy: 4.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -421.751129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.751129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.247612 (E_RNA) where: Base-Base interactions energy: -314.136 where: short stacking energy: -109.536 Base-Backbone interact. energy: 1.547 local terms energy: -116.658494 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -27.374 Dist. restrs. and SS energy: 7.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -470.912333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.912333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.365888 (E_RNA) where: Base-Base interactions energy: -369.289 where: short stacking energy: -128.988 Base-Backbone interact. energy: 1.227 local terms energy: -111.304211 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -33.699 Dist. restrs. and SS energy: 8.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -406.755318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.755318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.854859 (E_RNA) where: Base-Base interactions energy: -304.795 where: short stacking energy: -116.027 Base-Backbone interact. energy: 1.409 local terms energy: -115.468287 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -16.517 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -31.186 Dist. restrs. and SS energy: 12.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -393.146509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.146509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.056320 (E_RNA) where: Base-Base interactions energy: -304.843 where: short stacking energy: -90.871 Base-Backbone interact. energy: -0.381 local terms energy: -96.816529 where: bonds (distance) C4'-P energy: -15.798 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -7.719 tors. eta vs tors. theta energy: -27.901 Dist. restrs. and SS energy: 7.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -575.581017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.581017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.805640 (E_RNA) where: Base-Base interactions energy: -422.541 where: short stacking energy: -158.931 Base-Backbone interact. energy: -0.882 local terms energy: -152.382058 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -45.596 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: 8 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -567.831039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.831039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.004487 (E_RNA) where: Base-Base interactions energy: -417.225 where: short stacking energy: -159.541 Base-Backbone interact. energy: -0.278 local terms energy: -150.501191 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -44.737 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: 4 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -533.902418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.902418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.854111 (E_RNA) where: Base-Base interactions energy: -397.153 where: short stacking energy: -142.386 Base-Backbone interact. energy: -1.421 local terms energy: -137.280801 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -37.837 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -517.928871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.928871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.316491 (E_RNA) where: Base-Base interactions energy: -383.198 where: short stacking energy: -140.843 Base-Backbone interact. energy: -0.176 local terms energy: -138.628196 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -41.158 Dist. restrs. and SS energy: 3.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -514.762398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.762398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.927906 (E_RNA) where: Base-Base interactions energy: -388.341 where: short stacking energy: -134.398 Base-Backbone interact. energy: 1.627 local terms energy: -130.214441 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -33.456 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: 6, replica: 6 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -510.474901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.474901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.985609 (E_RNA) where: Base-Base interactions energy: -385.451 where: short stacking energy: -137.723 Base-Backbone interact. energy: 0.555 local terms energy: -130.089237 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -38.204 Dist. restrs. and SS energy: 4.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -475.137549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.137549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.463721 (E_RNA) where: Base-Base interactions energy: -354.350 where: short stacking energy: -130.804 Base-Backbone interact. energy: -0.351 local terms energy: -127.762415 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -34.033 Dist. restrs. and SS energy: 7.326 (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: 5 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -409.814496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.814496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.155863 (E_RNA) where: Base-Base interactions energy: -290.179 where: short stacking energy: -100.753 Base-Backbone interact. energy: 0.134 local terms energy: -128.111099 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -33.444 Dist. restrs. and SS energy: 8.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -401.794589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.794589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.218209 (E_RNA) where: Base-Base interactions energy: -305.987 where: short stacking energy: -84.671 Base-Backbone interact. energy: -0.153 local terms energy: -102.078529 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -27.267 Dist. restrs. and SS energy: 6.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -364.238391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.238391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.977569 (E_RNA) where: Base-Base interactions energy: -261.955 where: short stacking energy: -90.874 Base-Backbone interact. energy: -0.245 local terms energy: -112.777904 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -21.855 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -27.502 Dist. restrs. and SS energy: 10.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -572.347515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.347515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.533667 (E_RNA) where: Base-Base interactions energy: -431.119 where: short stacking energy: -159.481 Base-Backbone interact. energy: -0.349 local terms energy: -142.065942 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -43.941 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: 2, replica: 8 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -571.591504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.591504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.984026 (E_RNA) where: Base-Base interactions energy: -416.548 where: short stacking energy: -154.421 Base-Backbone interact. energy: -0.686 local terms energy: -154.749260 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -47.405 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: 4 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -529.570314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.570314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.261748 (E_RNA) where: Base-Base interactions energy: -392.989 where: short stacking energy: -140.982 Base-Backbone interact. energy: -0.432 local terms energy: -137.841089 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -37.154 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: 10 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -524.056852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.056852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.113003 (E_RNA) where: Base-Base interactions energy: -388.163 where: short stacking energy: -142.903 Base-Backbone interact. energy: -0.156 local terms energy: -140.979998 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -33.669 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -36.089 Dist. restrs. and SS energy: 5.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -513.633359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.633359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.249973 (E_RNA) where: Base-Base interactions energy: -380.877 where: short stacking energy: -143.362 Base-Backbone interact. energy: -0.242 local terms energy: -136.348569 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -38.829 Dist. restrs. and SS energy: 2.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.218 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -501.185360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.185360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.377287 (E_RNA) where: Base-Base interactions energy: -368.284 where: short stacking energy: -132.276 Base-Backbone interact. energy: 0.358 local terms energy: -137.451077 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -36.912 Dist. restrs. and SS energy: 4.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -470.162802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.162802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.197872 (E_RNA) where: Base-Base interactions energy: -353.152 where: short stacking energy: -117.410 Base-Backbone interact. energy: 0.733 local terms energy: -122.779371 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -29.775 Dist. restrs. and SS energy: 5.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -433.387077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.387077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.082278 (E_RNA) where: Base-Base interactions energy: -318.292 where: short stacking energy: -112.106 Base-Backbone interact. energy: -0.280 local terms energy: -127.509972 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -32.384 Dist. restrs. and SS energy: 12.695 (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: 2 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -389.054078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.054078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.590430 (E_RNA) where: Base-Base interactions energy: -284.335 where: short stacking energy: -98.504 Base-Backbone interact. energy: -0.400 local terms energy: -108.855660 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -19.334 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -25.321 Dist. restrs. and SS energy: 4.536 (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: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -375.658826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.658826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.159021 (E_RNA) where: Base-Base interactions energy: -275.346 where: short stacking energy: -98.837 Base-Backbone interact. energy: -0.880 local terms energy: -109.932969 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -16.378 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -27.053 Dist. restrs. and SS energy: 10.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -580.050525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.050525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.266061 (E_RNA) where: Base-Base interactions energy: -426.597 where: short stacking energy: -159.460 Base-Backbone interact. energy: -0.122 local terms energy: -153.552987 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -45.248 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -568.467164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.467164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.943830 (E_RNA) where: Base-Base interactions energy: -419.386 where: short stacking energy: -155.492 Base-Backbone interact. energy: -1.119 local terms energy: -148.438526 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -43.542 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: 10 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -538.351013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.351013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.637704 (E_RNA) where: Base-Base interactions energy: -387.828 where: short stacking energy: -140.159 Base-Backbone interact. energy: -0.284 local terms energy: -153.526170 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -38.859 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: 4, replica: 4 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -520.830845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.830845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.314410 (E_RNA) where: Base-Base interactions energy: -376.508 where: short stacking energy: -139.349 Base-Backbone interact. energy: -0.046 local terms energy: -146.760625 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -39.737 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: 5, replica: 6 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -521.114765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.114765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.037809 (E_RNA) where: Base-Base interactions energy: -389.275 where: short stacking energy: -142.250 Base-Backbone interact. energy: 1.487 local terms energy: -135.248849 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -35.470 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -511.660886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.660886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.604437 (E_RNA) where: Base-Base interactions energy: -376.762 where: short stacking energy: -146.260 Base-Backbone interact. energy: -0.472 local terms energy: -140.276703 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -41.126 Dist. restrs. and SS energy: 4.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -472.551060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.551060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.854814 (E_RNA) where: Base-Base interactions energy: -336.684 where: short stacking energy: -124.720 Base-Backbone interact. energy: 2.294 local terms energy: -144.465230 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -32.505 Dist. restrs. and SS energy: 6.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -420.346335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.346335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.617627 (E_RNA) where: Base-Base interactions energy: -311.317 where: short stacking energy: -98.826 Base-Backbone interact. energy: 0.985 local terms energy: -117.286082 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -32.110 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -26.912 Dist. restrs. and SS energy: 7.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -415.589772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.589772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.115482 (E_RNA) where: Base-Base interactions energy: -304.149 where: short stacking energy: -106.374 Base-Backbone interact. energy: -0.766 local terms energy: -119.200558 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -29.270 Dist. restrs. and SS energy: 8.526 (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: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -398.861901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.861901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.287929 (E_RNA) where: Base-Base interactions energy: -300.604 where: short stacking energy: -99.076 Base-Backbone interact. energy: -1.227 local terms energy: -105.456559 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -20.324 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -23.882 Dist. restrs. and SS energy: 8.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -577.655510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.655510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.896885 (E_RNA) where: Base-Base interactions energy: -416.792 where: short stacking energy: -158.017 Base-Backbone interact. energy: -0.459 local terms energy: -160.645545 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -46.360 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: 51 Temperature: 0.950000 Total energy: -564.465302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.465302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.296670 (E_RNA) where: Base-Base interactions energy: -418.090 where: short stacking energy: -157.809 Base-Backbone interact. energy: -0.598 local terms energy: -146.608759 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -44.050 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: 3, replica: 10 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -548.017297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.017297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.818035 (E_RNA) where: Base-Base interactions energy: -403.033 where: short stacking energy: -147.631 Base-Backbone interact. energy: -0.402 local terms energy: -145.383337 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -39.580 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: 4, replica: 4 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -519.769509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.769509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.234138 (E_RNA) where: Base-Base interactions energy: -381.240 where: short stacking energy: -135.028 Base-Backbone interact. energy: 0.423 local terms energy: -140.416845 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -35.424 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -511.370411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.370411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.076177 (E_RNA) where: Base-Base interactions energy: -376.811 where: short stacking energy: -138.083 Base-Backbone interact. energy: 0.852 local terms energy: -141.116682 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -34.349 Dist. restrs. and SS energy: 5.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -519.336534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.336534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.486486 (E_RNA) where: Base-Base interactions energy: -388.745 where: short stacking energy: -146.031 Base-Backbone interact. energy: 0.275 local terms energy: -132.016841 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -37.998 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: 7 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -473.567998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.567998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.963927 (E_RNA) where: Base-Base interactions energy: -360.860 where: short stacking energy: -129.470 Base-Backbone interact. energy: 0.349 local terms energy: -126.452065 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -31.601 Dist. restrs. and SS energy: 13.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -406.039132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.039132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.962613 (E_RNA) where: Base-Base interactions energy: -310.884 where: short stacking energy: -105.545 Base-Backbone interact. energy: 1.490 local terms energy: -103.568669 where: bonds (distance) C4'-P energy: -12.674 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -24.708 Dist. restrs. and SS energy: 6.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -411.266337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.266337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.721622 (E_RNA) where: Base-Base interactions energy: -302.701 where: short stacking energy: -113.457 Base-Backbone interact. energy: -0.691 local terms energy: -118.329376 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -9.027 tors. eta vs tors. theta energy: -31.867 Dist. restrs. and SS energy: 10.455 (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: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -399.048800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.048800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.633358 (E_RNA) where: Base-Base interactions energy: -304.303 where: short stacking energy: -108.383 Base-Backbone interact. energy: -1.158 local terms energy: -101.172913 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -17.706 flat angles P-C4'-P energy: -10.177 tors. eta vs tors. theta energy: -31.136 Dist. restrs. and SS energy: 7.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -585.662121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.662121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.071477 (E_RNA) where: Base-Base interactions energy: -424.443 where: short stacking energy: -157.891 Base-Backbone interact. energy: -0.225 local terms energy: -161.403030 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -45.095 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: 2, replica: 3 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -569.357907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.357907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.484369 (E_RNA) where: Base-Base interactions energy: -427.167 where: short stacking energy: -163.884 Base-Backbone interact. energy: -0.310 local terms energy: -142.007244 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -44.677 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -542.900026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.900026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.131788 (E_RNA) where: Base-Base interactions energy: -397.788 where: short stacking energy: -155.054 Base-Backbone interact. energy: -0.369 local terms energy: -146.974771 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -40.788 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: 4, replica: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -522.565437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.565437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.065636 (E_RNA) where: Base-Base interactions energy: -396.901 where: short stacking energy: -146.069 Base-Backbone interact. energy: -0.053 local terms energy: -126.111909 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -14.949 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -37.994 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -509.425390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.425390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.382828 (E_RNA) where: Base-Base interactions energy: -378.086 where: short stacking energy: -137.846 Base-Backbone interact. energy: -0.687 local terms energy: -135.919044 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -40.115 Dist. restrs. and SS energy: 4.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -506.964653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.964653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.388257 (E_RNA) where: Base-Base interactions energy: -383.751 where: short stacking energy: -145.568 Base-Backbone interact. energy: 2.880 local terms energy: -128.516795 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -17.276 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -37.556 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -475.770572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.770572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.292835 (E_RNA) where: Base-Base interactions energy: -355.435 where: short stacking energy: -131.689 Base-Backbone interact. energy: 0.177 local terms energy: -132.034724 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -34.546 Dist. restrs. and SS energy: 11.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -420.631617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.631617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.426442 (E_RNA) where: Base-Base interactions energy: -308.794 where: short stacking energy: -117.096 Base-Backbone interact. energy: -0.563 local terms energy: -120.069573 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -27.155 Dist. restrs. and SS energy: 8.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -407.488630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.488630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.038883 (E_RNA) where: Base-Base interactions energy: -291.671 where: short stacking energy: -116.152 Base-Backbone interact. energy: -0.697 local terms energy: -126.670952 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -32.762 Dist. restrs. and SS energy: 11.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -408.590931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.590931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.872963 (E_RNA) where: Base-Base interactions energy: -297.268 where: short stacking energy: -108.662 Base-Backbone interact. energy: -1.245 local terms energy: -119.360084 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -13.390 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -35.676 Dist. restrs. and SS energy: 9.282 (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: 8 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -578.755257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.755257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.049380 (E_RNA) where: Base-Base interactions energy: -417.597 where: short stacking energy: -157.161 Base-Backbone interact. energy: -0.880 local terms energy: -160.572837 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -45.449 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: 3 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -570.334931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.334931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.631986 (E_RNA) where: Base-Base interactions energy: -416.198 where: short stacking energy: -159.027 Base-Backbone interact. energy: -1.017 local terms energy: -153.416964 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -46.413 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -541.605671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.605671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.091166 (E_RNA) where: Base-Base interactions energy: -396.547 where: short stacking energy: -149.963 Base-Backbone interact. energy: 5.560 local terms energy: -152.104180 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -40.743 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: 4, replica: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -529.181177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.181177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.850915 (E_RNA) where: Base-Base interactions energy: -399.186 where: short stacking energy: -147.826 Base-Backbone interact. energy: 1.917 local terms energy: -134.581210 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -41.739 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -508.403136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.403136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.027770 (E_RNA) where: Base-Base interactions energy: -370.769 where: short stacking energy: -128.028 Base-Backbone interact. energy: -0.928 local terms energy: -142.330927 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -41.295 Dist. restrs. and SS energy: 5.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -521.077701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.077701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.966791 (E_RNA) where: Base-Base interactions energy: -390.971 where: short stacking energy: -142.909 Base-Backbone interact. energy: 1.434 local terms energy: -132.430306 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -36.950 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -447.281801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.281801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.124453 (E_RNA) where: Base-Base interactions energy: -339.092 where: short stacking energy: -120.936 Base-Backbone interact. energy: 0.939 local terms energy: -111.971856 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -25.937 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: 8, replica: 9 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -419.101165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.101165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.263520 (E_RNA) where: Base-Base interactions energy: -308.274 where: short stacking energy: -119.504 Base-Backbone interact. energy: -0.561 local terms energy: -119.428684 where: bonds (distance) C4'-P energy: -12.980 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -30.759 Dist. restrs. and SS energy: 9.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -412.992816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.992816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.194114 (E_RNA) where: Base-Base interactions energy: -310.589 where: short stacking energy: -107.386 Base-Backbone interact. energy: 1.802 local terms energy: -113.407124 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -21.027 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -27.924 Dist. restrs. and SS energy: 9.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -371.321221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.321221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.641996 (E_RNA) where: Base-Base interactions energy: -282.203 where: short stacking energy: -93.901 Base-Backbone interact. energy: 2.155 local terms energy: -101.593986 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -22.628 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -26.743 Dist. restrs. and SS energy: 10.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -574.877606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.877606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.132972 (E_RNA) where: Base-Base interactions energy: -429.254 where: short stacking energy: -163.468 Base-Backbone interact. energy: -0.698 local terms energy: -145.180573 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -42.140 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: 8 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -575.339149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.339149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.913015 (E_RNA) where: Base-Base interactions energy: -413.324 where: short stacking energy: -156.486 Base-Backbone interact. energy: -0.483 local terms energy: -163.326304 where: bonds (distance) C4'-P energy: -30.966 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -46.614 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.220 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -533.917966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.917966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.440979 (E_RNA) where: Base-Base interactions energy: -397.929 where: short stacking energy: -143.560 Base-Backbone interact. energy: 0.163 local terms energy: -136.674739 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -36.933 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: 10 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -538.245677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.245677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.075368 (E_RNA) where: Base-Base interactions energy: -404.254 where: short stacking energy: -146.238 Base-Backbone interact. energy: 0.166 local terms energy: -134.987947 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -34.104 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: 5, replica: 6 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -521.682356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.682356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.578228 (E_RNA) where: Base-Base interactions energy: -393.520 where: short stacking energy: -144.316 Base-Backbone interact. energy: 1.854 local terms energy: -131.912156 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -37.827 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -493.276237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.276237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.047889 (E_RNA) where: Base-Base interactions energy: -366.022 where: short stacking energy: -141.370 Base-Backbone interact. energy: -0.636 local terms energy: -134.389077 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -39.378 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: 7, replica: 9 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -430.002749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.002749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.046227 (E_RNA) where: Base-Base interactions energy: -311.379 where: short stacking energy: -120.421 Base-Backbone interact. energy: -0.366 local terms energy: -130.301370 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -37.101 Dist. restrs. and SS energy: 12.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -445.261949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.261949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.589156 (E_RNA) where: Base-Base interactions energy: -338.583 where: short stacking energy: -123.685 Base-Backbone interact. energy: 0.066 local terms energy: -113.072733 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -26.216 Dist. restrs. and SS energy: 6.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -386.050521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.050521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.785751 (E_RNA) where: Base-Base interactions energy: -292.487 where: short stacking energy: -106.410 Base-Backbone interact. energy: -0.379 local terms energy: -103.918908 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -13.598 flat angles C4'-P-C4' energy: -19.590 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -29.775 Dist. restrs. and SS energy: 10.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -348.290822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.290822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.539951 (E_RNA) where: Base-Base interactions energy: -261.905 where: short stacking energy: -94.623 Base-Backbone interact. energy: 0.867 local terms energy: -97.501628 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -19.372 flat angles P-C4'-P energy: -2.973 tors. eta vs tors. theta energy: -25.195 Dist. restrs. and SS energy: 10.249 (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: 3 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -577.362648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.362648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.588559 (E_RNA) where: Base-Base interactions energy: -423.116 where: short stacking energy: -160.558 Base-Backbone interact. energy: -0.506 local terms energy: -153.966942 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -42.022 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -572.079374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.079374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.420577 (E_RNA) where: Base-Base interactions energy: -409.969 where: short stacking energy: -155.711 Base-Backbone interact. energy: -0.303 local terms energy: -162.715843 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -32.038 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -45.358 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -526.529160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.529160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.308594 (E_RNA) where: Base-Base interactions energy: -382.587 where: short stacking energy: -145.557 Base-Backbone interact. energy: -0.178 local terms energy: -145.542769 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -32.785 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -37.750 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -531.087527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.087527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.767552 (E_RNA) where: Base-Base interactions energy: -392.683 where: short stacking energy: -141.212 Base-Backbone interact. energy: 0.178 local terms energy: -142.261728 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -34.025 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: 5, replica: 6 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -520.983003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.983003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.476631 (E_RNA) where: Base-Base interactions energy: -385.330 where: short stacking energy: -142.995 Base-Backbone interact. energy: 2.685 local terms energy: -138.832221 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -37.298 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -461.602715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.602715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.561288 (E_RNA) where: Base-Base interactions energy: -341.336 where: short stacking energy: -130.689 Base-Backbone interact. energy: 6.461 local terms energy: -135.686260 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -36.804 Dist. restrs. and SS energy: 8.959 (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: 55 Temperature: 1.200000 Total energy: -491.390954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.390954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.841364 (E_RNA) where: Base-Base interactions energy: -366.185 where: short stacking energy: -135.261 Base-Backbone interact. energy: -0.669 local terms energy: -128.986952 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: -41.317 Dist. restrs. and SS energy: 4.450 (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: 7 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -453.484757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.484757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.275953 (E_RNA) where: Base-Base interactions energy: -332.629 where: short stacking energy: -116.987 Base-Backbone interact. energy: 1.994 local terms energy: -124.640598 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -32.385 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: 9, replica: 5 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -387.599417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.599417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.976598 (E_RNA) where: Base-Base interactions energy: -302.039 where: short stacking energy: -106.642 Base-Backbone interact. energy: 2.946 local terms energy: -102.883176 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -3.465 tors. eta vs tors. theta energy: -28.363 Dist. restrs. and SS energy: 14.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -365.451572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.451572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.556810 (E_RNA) where: Base-Base interactions energy: -266.322 where: short stacking energy: -99.876 Base-Backbone interact. energy: 0.048 local terms energy: -113.282777 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -21.688 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -24.443 Dist. restrs. and SS energy: 14.105 (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: 3 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -570.848890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.848890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.772021 (E_RNA) where: Base-Base interactions energy: -415.289 where: short stacking energy: -153.585 Base-Backbone interact. energy: -0.598 local terms energy: -155.885123 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -45.809 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -568.038368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.038368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.247835 (E_RNA) where: Base-Base interactions energy: -419.495 where: short stacking energy: -158.801 Base-Backbone interact. energy: -0.632 local terms energy: -148.120833 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -45.285 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: 56 Temperature: 1.000000 Total energy: -539.026602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.026602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.093888 (E_RNA) where: Base-Base interactions energy: -399.896 where: short stacking energy: -144.290 Base-Backbone interact. energy: 2.170 local terms energy: -145.368130 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -37.556 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: 4, replica: 4 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -542.787396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.787396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.220564 (E_RNA) where: Base-Base interactions energy: -411.485 where: short stacking energy: -151.469 Base-Backbone interact. energy: 0.033 local terms energy: -132.032320 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -40.529 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -483.603583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.603583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.950571 (E_RNA) where: Base-Base interactions energy: -353.691 where: short stacking energy: -130.388 Base-Backbone interact. energy: -1.461 local terms energy: -136.798987 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -33.072 Dist. restrs. and SS energy: 8.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -447.218706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.218706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.434207 (E_RNA) where: Base-Base interactions energy: -327.071 where: short stacking energy: -123.476 Base-Backbone interact. energy: -0.466 local terms energy: -130.896800 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -32.285 Dist. restrs. and SS energy: 11.216 (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: 1 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -497.787942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.787942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.155045 (E_RNA) where: Base-Base interactions energy: -352.386 where: short stacking energy: -128.003 Base-Backbone interact. energy: -1.655 local terms energy: -147.114291 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -38.235 Dist. restrs. and SS energy: 3.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -443.232696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.232696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.076188 (E_RNA) where: Base-Base interactions energy: -320.814 where: short stacking energy: -108.260 Base-Backbone interact. energy: 0.023 local terms energy: -129.285151 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -30.526 Dist. restrs. and SS energy: 6.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -359.958637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.958637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.409261 (E_RNA) where: Base-Base interactions energy: -266.581 where: short stacking energy: -100.436 Base-Backbone interact. energy: -0.294 local terms energy: -103.533619 where: bonds (distance) C4'-P energy: -13.610 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -21.372 flat angles P-C4'-P energy: -11.615 tors. eta vs tors. theta energy: -29.871 Dist. restrs. and SS energy: 10.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -375.145732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.145732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.504994 (E_RNA) where: Base-Base interactions energy: -288.241 where: short stacking energy: -111.743 Base-Backbone interact. energy: 1.271 local terms energy: -105.535474 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -27.462 Dist. restrs. and SS energy: 17.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -581.808865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.808865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.454287 (E_RNA) where: Base-Base interactions energy: -424.784 where: short stacking energy: -159.858 Base-Backbone interact. energy: -0.259 local terms energy: -157.411054 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -47.941 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: 2, replica: 8 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -575.452394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.452394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.716373 (E_RNA) where: Base-Base interactions energy: -415.702 where: short stacking energy: -156.392 Base-Backbone interact. energy: -0.623 local terms energy: -159.391431 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -47.613 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: 10 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -543.398856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.398856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.674114 (E_RNA) where: Base-Base interactions energy: -403.979 where: short stacking energy: -153.801 Base-Backbone interact. energy: -0.536 local terms energy: -140.159080 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -16.566 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -39.107 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -543.015418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.015418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.828218 (E_RNA) where: Base-Base interactions energy: -399.371 where: short stacking energy: -140.018 Base-Backbone interact. energy: 1.985 local terms energy: -146.442250 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -34.274 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -39.285 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: 6 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -503.705690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.705690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.458174 (E_RNA) where: Base-Base interactions energy: -372.889 where: short stacking energy: -137.125 Base-Backbone interact. energy: -0.128 local terms energy: -134.441106 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -31.364 Dist. restrs. and SS energy: 3.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -490.263961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.263961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.524633 (E_RNA) where: Base-Base interactions energy: -376.868 where: short stacking energy: -141.011 Base-Backbone interact. energy: -0.689 local terms energy: -116.967779 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -19.191 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -41.683 Dist. restrs. and SS energy: 4.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -432.369211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.369211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.647788 (E_RNA) where: Base-Base interactions energy: -314.274 where: short stacking energy: -120.870 Base-Backbone interact. energy: -0.686 local terms energy: -125.688146 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -35.547 Dist. restrs. and SS energy: 8.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -447.845579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.845579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.774776 (E_RNA) where: Base-Base interactions energy: -333.280 where: short stacking energy: -119.067 Base-Backbone interact. energy: 5.142 local terms energy: -122.636058 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -31.129 Dist. restrs. and SS energy: 2.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -376.750418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.750418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.008155 (E_RNA) where: Base-Base interactions energy: -269.628 where: short stacking energy: -85.660 Base-Backbone interact. energy: -0.971 local terms energy: -114.409364 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -17.232 Dist. restrs. and SS energy: 8.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -360.129972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.129972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.350497 (E_RNA) where: Base-Base interactions energy: -266.007 where: short stacking energy: -95.324 Base-Backbone interact. energy: -0.662 local terms energy: -115.682031 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -21.310 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -22.510 Dist. restrs. and SS energy: 22.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -581.895839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.895839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.348959 (E_RNA) where: Base-Base interactions energy: -425.705 where: short stacking energy: -162.475 Base-Backbone interact. energy: -0.235 local terms energy: -158.614318 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -45.330 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.205 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -569.568290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.568290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.118443 (E_RNA) where: Base-Base interactions energy: -416.812 where: short stacking energy: -157.818 Base-Backbone interact. energy: -0.580 local terms energy: -153.883919 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -44.450 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.158 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -547.602664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.602664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.129575 (E_RNA) where: Base-Base interactions energy: -402.873 where: short stacking energy: -137.130 Base-Backbone interact. energy: 0.727 local terms energy: -147.392593 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -38.238 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.409 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -540.042314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.042314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.761227 (E_RNA) where: Base-Base interactions energy: -394.027 where: short stacking energy: -141.071 Base-Backbone interact. energy: -1.264 local terms energy: -146.470484 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -31.938 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -39.245 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: 5, replica: 1 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -501.576711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.576711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.993068 (E_RNA) where: Base-Base interactions energy: -366.090 where: short stacking energy: -135.042 Base-Backbone interact. energy: -0.835 local terms energy: -141.068224 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -40.498 Dist. restrs. and SS energy: 6.416 (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: 6 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -495.545003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.545003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.463586 (E_RNA) where: Base-Base interactions energy: -373.115 where: short stacking energy: -137.744 Base-Backbone interact. energy: -0.014 local terms energy: -125.334973 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -35.408 Dist. restrs. and SS energy: 2.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -439.186266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.186266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.876288 (E_RNA) where: Base-Base interactions energy: -334.878 where: short stacking energy: -110.252 Base-Backbone interact. energy: 3.355 local terms energy: -116.353216 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -31.738 Dist. restrs. and SS energy: 8.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -419.582307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.582307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.068222 (E_RNA) where: Base-Base interactions energy: -299.128 where: short stacking energy: -118.785 Base-Backbone interact. energy: 0.068 local terms energy: -132.008902 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -33.679 Dist. restrs. and SS energy: 11.486 (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: 5 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -371.078496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.078496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.220671 (E_RNA) where: Base-Base interactions energy: -279.168 where: short stacking energy: -96.349 Base-Backbone interact. energy: -1.126 local terms energy: -103.926790 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -22.328 Dist. restrs. and SS energy: 13.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -323.500339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.500339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.920742 (E_RNA) where: Base-Base interactions energy: -233.179 where: short stacking energy: -66.888 Base-Backbone interact. energy: -0.286 local terms energy: -99.456208 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -17.623 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -17.904 Dist. restrs. and SS energy: 9.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -580.229074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.229074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.502670 (E_RNA) where: Base-Base interactions energy: -425.103 where: short stacking energy: -162.555 Base-Backbone interact. energy: -0.476 local terms energy: -155.233054 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -47.135 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -547.066116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.066116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.628164 (E_RNA) where: Base-Base interactions energy: -407.681 where: short stacking energy: -142.514 Base-Backbone interact. energy: -0.814 local terms energy: -139.132825 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -36.777 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: 3, replica: 3 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -565.719414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.719414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.036804 (E_RNA) where: Base-Base interactions energy: -416.208 where: short stacking energy: -155.120 Base-Backbone interact. energy: -0.380 local terms energy: -149.449535 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -44.250 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: 4, replica: 1 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -519.387614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.387614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.905757 (E_RNA) where: Base-Base interactions energy: -388.362 where: short stacking energy: -143.203 Base-Backbone interact. energy: -0.148 local terms energy: -139.396036 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -43.230 Dist. restrs. and SS energy: 8.518 (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: 10 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -536.645727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.645727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.397099 (E_RNA) where: Base-Base interactions energy: -398.433 where: short stacking energy: -145.825 Base-Backbone interact. energy: 4.800 local terms energy: -143.764260 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -33.352 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -39.704 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -503.315366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.315366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.625188 (E_RNA) where: Base-Base interactions energy: -382.862 where: short stacking energy: -140.348 Base-Backbone interact. energy: -0.181 local terms energy: -125.582012 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -34.665 Dist. restrs. and SS energy: 5.310 (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: 59 Temperature: 1.200000 Total energy: -448.684697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.684697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.117350 (E_RNA) where: Base-Base interactions energy: -329.260 where: short stacking energy: -116.251 Base-Backbone interact. energy: 0.378 local terms energy: -128.236011 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -34.591 Dist. restrs. and SS energy: 8.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -421.171119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.171119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.444688 (E_RNA) where: Base-Base interactions energy: -319.201 where: short stacking energy: -124.867 Base-Backbone interact. energy: -0.710 local terms energy: -111.533972 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -31.898 Dist. restrs. and SS energy: 10.274 (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: 59 Temperature: 1.300000 Total energy: -363.206521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.206521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.456236 (E_RNA) where: Base-Base interactions energy: -271.916 where: short stacking energy: -110.607 Base-Backbone interact. energy: 0.348 local terms energy: -109.888188 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -23.952 Dist. restrs. and SS energy: 18.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -322.331519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.331519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.771160 (E_RNA) where: Base-Base interactions energy: -234.720 where: short stacking energy: -76.621 Base-Backbone interact. energy: 0.239 local terms energy: -101.290626 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -33.678 flat angles C4'-P-C4' energy: -17.233 flat angles P-C4'-P energy: -9.550 tors. eta vs tors. theta energy: -16.792 Dist. restrs. and SS energy: 13.440 (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: 8 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -577.011182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.011182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.101258 (E_RNA) where: Base-Base interactions energy: -424.287 where: short stacking energy: -157.161 Base-Backbone interact. energy: -0.153 local terms energy: -153.213541 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -45.501 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -542.163941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.163941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.810458 (E_RNA) where: Base-Base interactions energy: -386.863 where: short stacking energy: -136.842 Base-Backbone interact. energy: -1.092 local terms energy: -156.208001 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -39.803 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.353 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -564.941011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.941011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.212519 (E_RNA) where: Base-Base interactions energy: -420.171 where: short stacking energy: -153.872 Base-Backbone interact. energy: -0.265 local terms energy: -144.777102 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -43.906 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -512.078834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.078834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.724183 (E_RNA) where: Base-Base interactions energy: -379.062 where: short stacking energy: -136.198 Base-Backbone interact. energy: -1.283 local terms energy: -136.379705 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -35.495 Dist. restrs. and SS energy: 4.645 (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: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -521.905392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.905392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.230299 (E_RNA) where: Base-Base interactions energy: -375.604 where: short stacking energy: -138.352 Base-Backbone interact. energy: -1.312 local terms energy: -146.314202 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -38.262 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -521.693530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.693530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.003332 (E_RNA) where: Base-Base interactions energy: -385.745 where: short stacking energy: -137.540 Base-Backbone interact. energy: 2.935 local terms energy: -140.193297 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -40.332 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -459.459816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.459816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.887030 (E_RNA) where: Base-Base interactions energy: -349.126 where: short stacking energy: -126.920 Base-Backbone interact. energy: 0.642 local terms energy: -121.402724 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -32.839 Dist. restrs. and SS energy: 10.427 (S_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: 60 Temperature: 1.250000 Total energy: -418.139534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.139534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.932305 (E_RNA) where: Base-Base interactions energy: -304.971 where: short stacking energy: -113.735 Base-Backbone interact. energy: 0.000 local terms energy: -127.961402 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -35.584 Dist. restrs. and SS energy: 14.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -333.408481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.408481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.712384 (E_RNA) where: Base-Base interactions energy: -239.013 where: short stacking energy: -74.269 Base-Backbone interact. energy: 0.278 local terms energy: -104.977160 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -16.143 Dist. restrs. and SS energy: 10.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -365.581889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.581889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.070586 (E_RNA) where: Base-Base interactions energy: -264.463 where: short stacking energy: -98.179 Base-Backbone interact. energy: -0.544 local terms energy: -113.063590 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -14.076 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -25.817 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: 1, replica: 8 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -581.929456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.929456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.154570 (E_RNA) where: Base-Base interactions energy: -422.267 where: short stacking energy: -160.324 Base-Backbone interact. energy: -0.186 local terms energy: -160.170244 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -45.235 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -560.361349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.361349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.103189 (E_RNA) where: Base-Base interactions energy: -414.191 where: short stacking energy: -150.757 Base-Backbone interact. energy: -0.648 local terms energy: -146.264124 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -47.414 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -538.834821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.834821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.501508 (E_RNA) where: Base-Base interactions energy: -398.883 where: short stacking energy: -146.683 Base-Backbone interact. energy: 3.338 local terms energy: -145.004994 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -32.638 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -41.717 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.048 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -528.299252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.299252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.312287 (E_RNA) where: Base-Base interactions energy: -390.364 where: short stacking energy: -139.868 Base-Backbone interact. energy: 1.943 local terms energy: -140.891591 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -39.383 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -512.981833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.981833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.468020 (E_RNA) where: Base-Base interactions energy: -380.077 where: short stacking energy: -139.475 Base-Backbone interact. energy: 0.317 local terms energy: -136.707643 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -40.082 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: 6, replica: 6 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -522.805560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.805560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.119083 (E_RNA) where: Base-Base interactions energy: -392.543 where: short stacking energy: -142.492 Base-Backbone interact. energy: 0.730 local terms energy: -131.305910 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -34.416 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: 7 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -453.099459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.099459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.837992 (E_RNA) where: Base-Base interactions energy: -345.434 where: short stacking energy: -124.622 Base-Backbone interact. energy: 3.091 local terms energy: -121.494809 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -30.011 Dist. restrs. and SS energy: 10.739 (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: 9 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -432.463245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.463245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.378867 (E_RNA) where: Base-Base interactions energy: -328.583 where: short stacking energy: -124.887 Base-Backbone interact. energy: -1.147 local terms energy: -115.649488 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -17.025 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -31.242 Dist. restrs. and SS energy: 12.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -365.307269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.307269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.364938 (E_RNA) where: Base-Base interactions energy: -271.410 where: short stacking energy: -86.084 Base-Backbone interact. energy: -0.973 local terms energy: -101.981737 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -20.953 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -18.001 Dist. restrs. and SS energy: 9.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -344.967258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.967258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.581439 (E_RNA) where: Base-Base interactions energy: -256.121 where: short stacking energy: -93.560 Base-Backbone interact. energy: 5.812 local terms energy: -105.271999 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -22.109 flat angles P-C4'-P energy: -7.388 tors. eta vs tors. theta energy: -26.094 Dist. restrs. and SS energy: 10.614 (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: 8 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -578.758400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.758400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.088321 (E_RNA) where: Base-Base interactions energy: -427.058 where: short stacking energy: -159.600 Base-Backbone interact. energy: -0.284 local terms energy: -152.039523 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -44.502 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -571.142641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.142641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.291396 (E_RNA) where: Base-Base interactions energy: -419.409 where: short stacking energy: -152.050 Base-Backbone interact. energy: -0.467 local terms energy: -151.639468 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -47.206 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -535.775761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.775761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.356842 (E_RNA) where: Base-Base interactions energy: -391.025 where: short stacking energy: -144.494 Base-Backbone interact. energy: 0.618 local terms energy: -146.949719 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -40.325 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -534.948500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.948500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.738743 (E_RNA) where: Base-Base interactions energy: -395.682 where: short stacking energy: -143.985 Base-Backbone interact. energy: 0.180 local terms energy: -140.236940 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -41.309 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: 5, replica: 6 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -513.794148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.794148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.745795 (E_RNA) where: Base-Base interactions energy: -381.969 where: short stacking energy: -135.939 Base-Backbone interact. energy: -1.189 local terms energy: -132.587940 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -39.433 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -502.048741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.048741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.109109 (E_RNA) where: Base-Base interactions energy: -378.882 where: short stacking energy: -146.181 Base-Backbone interact. energy: -0.992 local terms energy: -125.733020 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -39.003 Dist. restrs. and SS energy: 3.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -465.702187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.702187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.240885 (E_RNA) where: Base-Base interactions energy: -364.644 where: short stacking energy: -128.818 Base-Backbone interact. energy: 0.258 local terms energy: -107.854329 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -5.028 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -29.385 Dist. restrs. and SS energy: 6.539 (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: 9 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -424.928789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.928789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.248616 (E_RNA) where: Base-Base interactions energy: -311.954 where: short stacking energy: -115.321 Base-Backbone interact. energy: -1.004 local terms energy: -124.290809 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -32.653 Dist. restrs. and SS energy: 12.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -374.525835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.525835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.377453 (E_RNA) where: Base-Base interactions energy: -285.274 where: short stacking energy: -110.087 Base-Backbone interact. energy: 0.306 local terms energy: -103.409037 where: bonds (distance) C4'-P energy: -14.178 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -21.659 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -27.255 Dist. restrs. and SS energy: 13.852 (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: 2 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -313.141015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.141015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.104862 (E_RNA) where: Base-Base interactions energy: -228.043 where: short stacking energy: -68.588 Base-Backbone interact. energy: -0.644 local terms energy: -92.417776 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -16.630 flat angles P-C4'-P energy: -9.576 tors. eta vs tors. theta energy: -16.452 Dist. restrs. and SS energy: 7.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -578.181881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.181881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.038152 (E_RNA) where: Base-Base interactions energy: -426.931 where: short stacking energy: -164.858 Base-Backbone interact. energy: 0.713 local terms energy: -153.342132 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -44.134 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -575.542834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.542834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.087707 (E_RNA) where: Base-Base interactions energy: -423.954 where: short stacking energy: -162.259 Base-Backbone interact. energy: -0.343 local terms energy: -151.905610 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -45.416 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -546.596807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.596807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.818421 (E_RNA) where: Base-Base interactions energy: -401.618 where: short stacking energy: -147.852 Base-Backbone interact. energy: -0.750 local terms energy: -145.450109 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -38.700 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -539.147720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.147720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.284935 (E_RNA) where: Base-Base interactions energy: -399.038 where: short stacking energy: -147.737 Base-Backbone interact. energy: -0.140 local terms energy: -140.107125 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -38.801 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: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -542.009123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.009123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.548603 (E_RNA) where: Base-Base interactions energy: -399.974 where: short stacking energy: -145.042 Base-Backbone interact. energy: 2.038 local terms energy: -144.612553 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -32.756 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -40.907 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: 1 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -503.438232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.438232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.508751 (E_RNA) where: Base-Base interactions energy: -373.783 where: short stacking energy: -143.973 Base-Backbone interact. energy: 0.477 local terms energy: -133.202785 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -21.048 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -41.870 Dist. restrs. and SS energy: 3.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -430.108397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.108397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.777100 (E_RNA) where: Base-Base interactions energy: -316.613 where: short stacking energy: -103.231 Base-Backbone interact. energy: -1.856 local terms energy: -120.308402 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -26.380 Dist. restrs. and SS energy: 8.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -402.081294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.081294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.381702 (E_RNA) where: Base-Base interactions energy: -301.684 where: short stacking energy: -108.019 Base-Backbone interact. energy: -2.210 local terms energy: -107.487414 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -26.012 Dist. restrs. and SS energy: 9.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -417.355553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.355553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.221530 (E_RNA) where: Base-Base interactions energy: -296.761 where: short stacking energy: -105.681 Base-Backbone interact. energy: -1.047 local terms energy: -128.413597 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -30.358 Dist. restrs. and SS energy: 8.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -308.519345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.519345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.519158 (E_RNA) where: Base-Base interactions energy: -226.500 where: short stacking energy: -72.010 Base-Backbone interact. energy: -0.690 local terms energy: -90.329984 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -20.315 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -13.230 Dist. restrs. and SS energy: 9.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -580.147545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.147545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.729077 (E_RNA) where: Base-Base interactions energy: -428.718 where: short stacking energy: -161.934 Base-Backbone interact. energy: -0.988 local terms energy: -151.084628 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -46.232 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -571.318144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.318144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.641549 (E_RNA) where: Base-Base interactions energy: -414.913 where: short stacking energy: -156.766 Base-Backbone interact. energy: -0.762 local terms energy: -155.965887 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -44.831 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -533.841134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.841134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.398234 (E_RNA) where: Base-Base interactions energy: -388.846 where: short stacking energy: -140.490 Base-Backbone interact. energy: -0.186 local terms energy: -146.366447 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -41.312 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -530.284255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.284255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.738766 (E_RNA) where: Base-Base interactions energy: -385.443 where: short stacking energy: -141.158 Base-Backbone interact. energy: -0.286 local terms energy: -145.010548 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -40.154 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: 1 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -519.954659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.954659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.477086 (E_RNA) where: Base-Base interactions energy: -378.491 where: short stacking energy: -141.019 Base-Backbone interact. energy: -1.764 local terms energy: -146.222953 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -39.309 Dist. restrs. and SS energy: 6.522 (S_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: 64 Temperature: 1.150000 Total energy: -525.480704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.480704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.517496 (E_RNA) where: Base-Base interactions energy: -391.624 where: short stacking energy: -142.857 Base-Backbone interact. energy: 1.388 local terms energy: -137.280843 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -35.941 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -438.602313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.602313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.469431 (E_RNA) where: Base-Base interactions energy: -329.028 where: short stacking energy: -110.829 Base-Backbone interact. energy: -0.346 local terms energy: -116.095387 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -23.513 Dist. restrs. and SS energy: 6.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -402.785167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.785167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.815634 (E_RNA) where: Base-Base interactions energy: -290.739 where: short stacking energy: -96.826 Base-Backbone interact. energy: -1.165 local terms energy: -117.911374 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -27.368 Dist. restrs. and SS energy: 7.030 (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: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -404.157569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.157569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.180818 (E_RNA) where: Base-Base interactions energy: -300.303 where: short stacking energy: -104.093 Base-Backbone interact. energy: -1.029 local terms energy: -114.848881 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -23.656 flat angles P-C4'-P energy: -8.699 tors. eta vs tors. theta energy: -32.059 Dist. restrs. and SS energy: 12.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -297.480500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.480500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.078300 (E_RNA) where: Base-Base interactions energy: -217.933 where: short stacking energy: -77.496 Base-Backbone interact. energy: 7.689 local terms energy: -101.834372 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -22.401 Dist. restrs. and SS energy: 14.598 (S_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: 65 Temperature: 0.900000 Total energy: -582.067902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.067902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.170597 (E_RNA) where: Base-Base interactions energy: -430.166 where: short stacking energy: -159.923 Base-Backbone interact. energy: -0.256 local terms energy: -151.748472 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -44.207 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: 10 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -553.970543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.970543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.481628 (E_RNA) where: Base-Base interactions energy: -406.092 where: short stacking energy: -151.401 Base-Backbone interact. energy: 1.840 local terms energy: -151.229555 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -42.184 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -566.980761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.980761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.014455 (E_RNA) where: Base-Base interactions energy: -421.230 where: short stacking energy: -156.083 Base-Backbone interact. energy: -0.844 local terms energy: -145.089877 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -46.554 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -537.803020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.803020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.339120 (E_RNA) where: Base-Base interactions energy: -403.846 where: short stacking energy: -144.783 Base-Backbone interact. energy: -0.904 local terms energy: -134.589093 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -39.027 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: 5, replica: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -518.340565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.340565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.707175 (E_RNA) where: Base-Base interactions energy: -386.042 where: short stacking energy: -145.178 Base-Backbone interact. energy: -0.700 local terms energy: -136.965234 where: bonds (distance) C4'-P energy: -15.980 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -41.837 Dist. restrs. and SS energy: 5.367 (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: 4 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -515.460941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.460941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.024111 (E_RNA) where: Base-Base interactions energy: -387.047 where: short stacking energy: -147.787 Base-Backbone interact. energy: 1.619 local terms energy: -130.595788 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -37.722 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -449.349918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.349918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.732972 (E_RNA) where: Base-Base interactions energy: -332.059 where: short stacking energy: -110.053 Base-Backbone interact. energy: -0.796 local terms energy: -122.878344 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -25.997 Dist. restrs. and SS energy: 6.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -433.578455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.578455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.188729 (E_RNA) where: Base-Base interactions energy: -313.618 where: short stacking energy: -109.861 Base-Backbone interact. energy: -0.726 local terms energy: -122.844660 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -22.596 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -31.028 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: 9, replica: 5 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -379.072247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.072247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.653055 (E_RNA) where: Base-Base interactions energy: -288.946 where: short stacking energy: -96.051 Base-Backbone interact. energy: -0.750 local terms energy: -102.957410 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -19.043 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -26.298 Dist. restrs. and SS energy: 13.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -314.574538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.574538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.826994 (E_RNA) where: Base-Base interactions energy: -234.739 where: short stacking energy: -84.286 Base-Backbone interact. energy: -1.330 local terms energy: -92.757520 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -18.296 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -11.934 tors. eta vs tors. theta energy: -17.306 Dist. restrs. and SS energy: 14.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -578.203565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.203565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.496839 (E_RNA) where: Base-Base interactions energy: -422.986 where: short stacking energy: -156.776 Base-Backbone interact. energy: -1.041 local terms energy: -154.469280 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -46.402 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -561.419900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.419900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.997748 (E_RNA) where: Base-Base interactions energy: -412.893 where: short stacking energy: -153.224 Base-Backbone interact. energy: 4.293 local terms energy: -153.397681 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -40.707 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: 6 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -544.743604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.743604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.265518 (E_RNA) where: Base-Base interactions energy: -397.424 where: short stacking energy: -144.844 Base-Backbone interact. energy: -1.650 local terms energy: -148.191427 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -39.255 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: 4, replica: 8 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -561.466071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.466071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.855552 (E_RNA) where: Base-Base interactions energy: -408.989 where: short stacking energy: -153.320 Base-Backbone interact. energy: -1.875 local terms energy: -152.091513 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -31.863 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -45.939 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -543.411217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.411217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.217066 (E_RNA) where: Base-Base interactions energy: -400.933 where: short stacking energy: -150.204 Base-Backbone interact. energy: 0.117 local terms energy: -143.938323 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -41.586 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -516.855013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.855013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.337021 (E_RNA) where: Base-Base interactions energy: -380.994 where: short stacking energy: -140.691 Base-Backbone interact. energy: -1.145 local terms energy: -136.197646 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -39.776 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -425.104573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.104573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.234603 (E_RNA) where: Base-Base interactions energy: -307.989 where: short stacking energy: -113.317 Base-Backbone interact. energy: 0.888 local terms energy: -121.132988 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -29.235 Dist. restrs. and SS energy: 3.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -439.545920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.545920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.120314 (E_RNA) where: Base-Base interactions energy: -327.860 where: short stacking energy: -118.151 Base-Backbone interact. energy: -2.251 local terms energy: -115.009221 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -34.605 Dist. restrs. and SS energy: 5.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -384.528592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.528592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.046735 (E_RNA) where: Base-Base interactions energy: -287.819 where: short stacking energy: -94.451 Base-Backbone interact. energy: -0.404 local terms energy: -106.823288 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -24.475 Dist. restrs. and SS energy: 10.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -341.485655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.485655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.840522 (E_RNA) where: Base-Base interactions energy: -262.729 where: short stacking energy: -93.077 Base-Backbone interact. energy: 0.804 local terms energy: -92.916230 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -16.666 flat angles C4'-P-C4' energy: -21.513 flat angles P-C4'-P energy: -7.478 tors. eta vs tors. theta energy: -22.818 Dist. restrs. and SS energy: 13.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -583.060143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.060143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.218944 (E_RNA) where: Base-Base interactions energy: -425.354 where: short stacking energy: -160.709 Base-Backbone interact. energy: 0.004 local terms energy: -157.869106 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -45.293 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: 10 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -555.065989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.065989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.965739 (E_RNA) where: Base-Base interactions energy: -400.647 where: short stacking energy: -148.989 Base-Backbone interact. energy: 0.801 local terms energy: -156.120632 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -41.763 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: 3, replica: 6 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -549.987988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.987988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.009982 (E_RNA) where: Base-Base interactions energy: -393.842 where: short stacking energy: -146.410 Base-Backbone interact. energy: -1.886 local terms energy: -157.281401 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -33.037 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -43.963 Dist. restrs. and SS energy: 3.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -547.567319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.567319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.366686 (E_RNA) where: Base-Base interactions energy: -400.817 where: short stacking energy: -148.639 Base-Backbone interact. energy: -0.262 local terms energy: -148.772578 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -45.413 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.485 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -540.099571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.099571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.680158 (E_RNA) where: Base-Base interactions energy: -395.147 where: short stacking energy: -156.096 Base-Backbone interact. energy: 0.485 local terms energy: -146.018632 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -39.693 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -531.769069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.769069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.908661 (E_RNA) where: Base-Base interactions energy: -395.601 where: short stacking energy: -144.957 Base-Backbone interact. energy: -0.251 local terms energy: -138.591880 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -38.540 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -420.812192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.812192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.076964 (E_RNA) where: Base-Base interactions energy: -315.849 where: short stacking energy: -104.202 Base-Backbone interact. energy: 0.039 local terms energy: -111.267217 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -29.602 Dist. restrs. and SS energy: 6.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -439.654064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.654064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.313897 (E_RNA) where: Base-Base interactions energy: -318.711 where: short stacking energy: -115.323 Base-Backbone interact. energy: -0.611 local terms energy: -129.992316 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -35.896 Dist. restrs. and SS energy: 9.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -366.666732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.666732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.169510 (E_RNA) where: Base-Base interactions energy: -272.569 where: short stacking energy: -98.866 Base-Backbone interact. energy: -1.203 local terms energy: -104.397933 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -26.239 Dist. restrs. and SS energy: 11.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -292.772915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.772915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.947058 (E_RNA) where: Base-Base interactions energy: -218.086 where: short stacking energy: -63.679 Base-Backbone interact. energy: -0.161 local terms energy: -87.699226 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -3.292 tors. eta vs tors. theta energy: -14.994 Dist. restrs. and SS energy: 13.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -580.306541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.306541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.853228 (E_RNA) where: Base-Base interactions energy: -425.451 where: short stacking energy: -160.218 Base-Backbone interact. energy: -0.556 local terms energy: -154.847051 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -46.822 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -557.007971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.007971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.310647 (E_RNA) where: Base-Base interactions energy: -400.435 where: short stacking energy: -152.066 Base-Backbone interact. energy: -1.618 local terms energy: -155.257606 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -31.318 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -41.277 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: 8 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -564.233411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.233411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.418539 (E_RNA) where: Base-Base interactions energy: -420.744 where: short stacking energy: -161.914 Base-Backbone interact. energy: -0.586 local terms energy: -143.708291 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -43.857 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -546.446853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.446853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.241180 (E_RNA) where: Base-Base interactions energy: -404.596 where: short stacking energy: -146.998 Base-Backbone interact. energy: -1.610 local terms energy: -141.035395 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -42.673 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: 5, replica: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -538.132380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.132380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.398720 (E_RNA) where: Base-Base interactions energy: -400.896 where: short stacking energy: -156.756 Base-Backbone interact. energy: -0.583 local terms energy: -137.919518 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -44.895 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -521.558050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.558050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.415273 (E_RNA) where: Base-Base interactions energy: -389.096 where: short stacking energy: -142.987 Base-Backbone interact. energy: 0.237 local terms energy: -134.513909 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -38.158 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -447.708608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.708608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.659796 (E_RNA) where: Base-Base interactions energy: -318.223 where: short stacking energy: -121.025 Base-Backbone interact. energy: -1.239 local terms energy: -137.198087 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -33.675 Dist. restrs. and SS energy: 8.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -419.788364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.788364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.106569 (E_RNA) where: Base-Base interactions energy: -323.406 where: short stacking energy: -104.610 Base-Backbone interact. energy: -0.493 local terms energy: -113.207025 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -25.998 Dist. restrs. and SS energy: 17.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -388.451094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.451094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.171031 (E_RNA) where: Base-Base interactions energy: -284.371 where: short stacking energy: -100.139 Base-Backbone interact. energy: -0.403 local terms energy: -114.396500 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -26.226 Dist. restrs. and SS energy: 10.720 (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: 2 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -307.213956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.213956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.909093 (E_RNA) where: Base-Base interactions energy: -232.674 where: short stacking energy: -75.710 Base-Backbone interact. energy: -0.437 local terms energy: -92.798279 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -17.030 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -18.725 Dist. restrs. and SS energy: 18.695 (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: 69 Temperature: 0.900000 Total energy: -568.281874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.281874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.159507 (E_RNA) where: Base-Base interactions energy: -421.071 where: short stacking energy: -153.817 Base-Backbone interact. energy: -0.328 local terms energy: -147.760146 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -47.463 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: 2, replica: 8 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -571.122564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.122564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.505637 (E_RNA) where: Base-Base interactions energy: -414.032 where: short stacking energy: -156.305 Base-Backbone interact. energy: -0.649 local terms energy: -156.824062 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -44.733 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -546.740971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.740971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.420293 (E_RNA) where: Base-Base interactions energy: -393.321 where: short stacking energy: -146.853 Base-Backbone interact. energy: -0.454 local terms energy: -153.645318 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -33.138 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -39.970 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: 4, replica: 1 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -562.890353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.890353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.751063 (E_RNA) where: Base-Base interactions energy: -413.091 where: short stacking energy: -156.268 Base-Backbone interact. energy: -0.373 local terms energy: -151.503637 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -46.359 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.217 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -531.554925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.554925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.442685 (E_RNA) where: Base-Base interactions energy: -391.263 where: short stacking energy: -145.210 Base-Backbone interact. energy: -1.092 local terms energy: -140.087480 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -41.169 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -539.130634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.130634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.527601 (E_RNA) where: Base-Base interactions energy: -390.871 where: short stacking energy: -147.054 Base-Backbone interact. energy: 0.171 local terms energy: -148.827511 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -448.632209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.632209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.619778 (E_RNA) where: Base-Base interactions energy: -326.054 where: short stacking energy: -128.240 Base-Backbone interact. energy: 1.881 local terms energy: -135.446719 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -35.203 Dist. restrs. and SS energy: 10.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -399.142711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.142711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.686346 (E_RNA) where: Base-Base interactions energy: -297.929 where: short stacking energy: -95.419 Base-Backbone interact. energy: 0.217 local terms energy: -108.975134 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -17.941 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -26.416 Dist. restrs. and SS energy: 7.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -404.939394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.939394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.676479 (E_RNA) where: Base-Base interactions energy: -308.206 where: short stacking energy: -107.113 Base-Backbone interact. energy: -0.291 local terms energy: -110.179020 where: bonds (distance) C4'-P energy: -13.773 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -12.147 tors. eta vs tors. theta energy: -30.773 Dist. restrs. and SS energy: 13.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -315.489037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.489037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.671556 (E_RNA) where: Base-Base interactions energy: -240.080 where: short stacking energy: -80.691 Base-Backbone interact. energy: -0.024 local terms energy: -94.567312 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -19.091 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -22.834 Dist. restrs. and SS energy: 19.183 (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: 8 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -572.653104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.653104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.961245 (E_RNA) where: Base-Base interactions energy: -423.078 where: short stacking energy: -163.840 Base-Backbone interact. energy: -0.943 local terms energy: -148.940597 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -45.338 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -568.138304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.138304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.369079 (E_RNA) where: Base-Base interactions energy: -415.905 where: short stacking energy: -156.497 Base-Backbone interact. energy: -0.740 local terms energy: -151.723569 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -45.315 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -568.616125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.616125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.724655 (E_RNA) where: Base-Base interactions energy: -423.177 where: short stacking energy: -158.535 Base-Backbone interact. energy: -0.260 local terms energy: -146.014853 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -40.392 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -539.258627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.258627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.163184 (E_RNA) where: Base-Base interactions energy: -396.876 where: short stacking energy: -151.838 Base-Backbone interact. energy: 0.921 local terms energy: -144.208702 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -41.627 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -534.838971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.838971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.305224 (E_RNA) where: Base-Base interactions energy: -393.377 where: short stacking energy: -145.736 Base-Backbone interact. energy: 0.588 local terms energy: -142.516374 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -39.059 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: 6 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -509.865231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.865231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.120550 (E_RNA) where: Base-Base interactions energy: -374.503 where: short stacking energy: -144.601 Base-Backbone interact. energy: -2.362 local terms energy: -136.256049 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -40.998 Dist. restrs. and SS energy: 3.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -450.128983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.128983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.798948 (E_RNA) where: Base-Base interactions energy: -343.642 where: short stacking energy: -127.682 Base-Backbone interact. energy: -0.539 local terms energy: -108.617724 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -34.735 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -401.616010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.616010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.144021 (E_RNA) where: Base-Base interactions energy: -297.615 where: short stacking energy: -103.301 Base-Backbone interact. energy: 0.168 local terms energy: -108.696797 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -26.356 Dist. restrs. and SS energy: 4.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -399.710410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.710410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.880669 (E_RNA) where: Base-Base interactions energy: -309.514 where: short stacking energy: -106.953 Base-Backbone interact. energy: -0.881 local terms energy: -96.485595 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -15.330 flat angles C4'-P-C4' energy: -18.709 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -28.340 Dist. restrs. and SS energy: 7.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -363.489937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.489937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.142862 (E_RNA) where: Base-Base interactions energy: -283.832 where: short stacking energy: -98.030 Base-Backbone interact. energy: -1.157 local terms energy: -94.153791 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -3.767 tors. eta vs tors. theta energy: -28.690 Dist. restrs. and SS energy: 15.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -572.564352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.564352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.963498 (E_RNA) where: Base-Base interactions energy: -424.143 where: short stacking energy: -160.945 Base-Backbone interact. energy: 0.408 local terms energy: -149.228766 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -44.849 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: 2, replica: 3 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -567.038016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.038016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.471322 (E_RNA) where: Base-Base interactions energy: -425.087 where: short stacking energy: -156.600 Base-Backbone interact. energy: 2.812 local terms energy: -145.196659 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -44.899 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: 3, replica: 1 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -569.987575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.987575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.081502 (E_RNA) where: Base-Base interactions energy: -416.288 where: short stacking energy: -161.348 Base-Backbone interact. energy: -0.619 local terms energy: -153.174986 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -46.571 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -547.593125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.593125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.929160 (E_RNA) where: Base-Base interactions energy: -405.946 where: short stacking energy: -147.714 Base-Backbone interact. energy: -0.409 local terms energy: -141.574234 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -42.650 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -524.598264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.598264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.162138 (E_RNA) where: Base-Base interactions energy: -380.895 where: short stacking energy: -139.916 Base-Backbone interact. energy: 0.321 local terms energy: -144.587933 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -31.927 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -39.210 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: 6, replica: 6 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -512.801512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.801512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.089531 (E_RNA) where: Base-Base interactions energy: -392.891 where: short stacking energy: -144.343 Base-Backbone interact. energy: 0.534 local terms energy: -120.732975 where: bonds (distance) C4'-P energy: -15.172 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -20.187 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -40.216 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -441.643487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.643487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.458413 (E_RNA) where: Base-Base interactions energy: -333.123 where: short stacking energy: -116.277 Base-Backbone interact. energy: -0.898 local terms energy: -112.437332 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -32.647 Dist. restrs. and SS energy: 4.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -431.294354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.294354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.370084 (E_RNA) where: Base-Base interactions energy: -324.833 where: short stacking energy: -120.683 Base-Backbone interact. energy: -0.195 local terms energy: -117.342635 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -32.292 Dist. restrs. and SS energy: 11.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -388.697352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.697352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.523915 (E_RNA) where: Base-Base interactions energy: -274.647 where: short stacking energy: -93.420 Base-Backbone interact. energy: 2.093 local terms energy: -123.969718 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -27.670 Dist. restrs. and SS energy: 7.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -378.438987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.438987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.226711 (E_RNA) where: Base-Base interactions energy: -290.752 where: short stacking energy: -96.116 Base-Backbone interact. energy: 1.686 local terms energy: -92.160391 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -18.168 flat angles P-C4'-P energy: -7.955 tors. eta vs tors. theta energy: -21.791 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: 1, replica: 8 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -578.643948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.643948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.061660 (E_RNA) where: Base-Base interactions energy: -419.997 where: short stacking energy: -158.034 Base-Backbone interact. energy: -0.326 local terms energy: -158.739117 where: bonds (distance) C4'-P energy: -32.170 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -45.667 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: 3 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -570.148974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.148974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.539545 (E_RNA) where: Base-Base interactions energy: -423.477 where: short stacking energy: -156.394 Base-Backbone interact. energy: -0.514 local terms energy: -146.548764 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -31.378 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -42.781 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -579.350607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.350607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.065347 (E_RNA) where: Base-Base interactions energy: -413.566 where: short stacking energy: -159.194 Base-Backbone interact. energy: -0.317 local terms energy: -166.182079 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -46.030 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -529.353723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.353723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.836603 (E_RNA) where: Base-Base interactions energy: -401.337 where: short stacking energy: -147.812 Base-Backbone interact. energy: 2.689 local terms energy: -131.188952 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -37.609 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: 6 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -525.245685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.245685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.842226 (E_RNA) where: Base-Base interactions energy: -387.531 where: short stacking energy: -142.094 Base-Backbone interact. energy: -1.156 local terms energy: -137.155372 where: bonds (distance) C4'-P energy: -32.335 bonds (distance) P-C4' energy: -19.988 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -39.309 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: 6, replica: 4 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -513.670228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.670228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.047253 (E_RNA) where: Base-Base interactions energy: -383.030 where: short stacking energy: -142.651 Base-Backbone interact. energy: 2.552 local terms energy: -133.568637 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -37.956 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -439.115765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.115765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.885558 (E_RNA) where: Base-Base interactions energy: -313.813 where: short stacking energy: -112.201 Base-Backbone interact. energy: -0.090 local terms energy: -135.983040 where: bonds (distance) C4'-P energy: -27.984 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -30.188 Dist. restrs. and SS energy: 10.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -441.959554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.959554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.097699 (E_RNA) where: Base-Base interactions energy: -325.685 where: short stacking energy: -113.265 Base-Backbone interact. energy: -1.217 local terms energy: -124.195695 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -34.432 Dist. restrs. and SS energy: 9.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -393.992333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.992333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.461630 (E_RNA) where: Base-Base interactions energy: -288.605 where: short stacking energy: -96.391 Base-Backbone interact. energy: -0.521 local terms energy: -110.336422 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -18.798 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: 10, replica: 7 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -365.496236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.496236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.839764 (E_RNA) where: Base-Base interactions energy: -271.568 where: short stacking energy: -91.407 Base-Backbone interact. energy: 1.118 local terms energy: -104.389988 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -8.737 tors. eta vs tors. theta energy: -20.441 Dist. restrs. and SS energy: 9.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -577.226454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.226454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.349340 (E_RNA) where: Base-Base interactions energy: -427.637 where: short stacking energy: -158.606 Base-Backbone interact. energy: -0.594 local terms energy: -149.118034 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -44.893 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: 1 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -577.647338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.647338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.427069 (E_RNA) where: Base-Base interactions energy: -428.117 where: short stacking energy: -164.884 Base-Backbone interact. energy: -0.146 local terms energy: -150.164261 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -34.274 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -47.299 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: 3, replica: 3 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -573.723667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.723667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.164388 (E_RNA) where: Base-Base interactions energy: -411.335 where: short stacking energy: -154.721 Base-Backbone interact. energy: -0.993 local terms energy: -161.836116 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -32.690 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -45.886 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: 10 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -531.750442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.750442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.766390 (E_RNA) where: Base-Base interactions energy: -384.864 where: short stacking energy: -144.026 Base-Backbone interact. energy: 0.119 local terms energy: -148.021667 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -37.045 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -529.568105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.568105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.651531 (E_RNA) where: Base-Base interactions energy: -387.513 where: short stacking energy: -143.251 Base-Backbone interact. energy: -0.347 local terms energy: -142.791932 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -40.470 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -512.345036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.345036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.317144 (E_RNA) where: Base-Base interactions energy: -381.941 where: short stacking energy: -142.755 Base-Backbone interact. energy: -0.932 local terms energy: -131.444550 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -13.755 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -41.615 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -436.927202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.927202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.493118 (E_RNA) where: Base-Base interactions energy: -321.103 where: short stacking energy: -116.136 Base-Backbone interact. energy: 5.648 local terms energy: -130.038120 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -31.874 Dist. restrs. and SS energy: 8.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -393.265100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.265100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.646610 (E_RNA) where: Base-Base interactions energy: -282.374 where: short stacking energy: -92.277 Base-Backbone interact. energy: -1.074 local terms energy: -114.198510 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -20.299 Dist. restrs. and SS energy: 4.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -446.339164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.339164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.293893 (E_RNA) where: Base-Base interactions energy: -330.157 where: short stacking energy: -124.204 Base-Backbone interact. energy: -0.119 local terms energy: -124.017684 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -33.982 Dist. restrs. and SS energy: 7.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -382.327884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.327884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.135459 (E_RNA) where: Base-Base interactions energy: -301.341 where: short stacking energy: -89.677 Base-Backbone interact. energy: 6.098 local terms energy: -95.893147 where: bonds (distance) C4'-P energy: -16.945 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -21.460 Dist. restrs. and SS energy: 8.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -582.683576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.683576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.836565 (E_RNA) where: Base-Base interactions energy: -425.004 where: short stacking energy: -163.714 Base-Backbone interact. energy: -0.218 local terms energy: -157.614600 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -44.815 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: 8 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -579.583572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.583572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.909330 (E_RNA) where: Base-Base interactions energy: -421.416 where: short stacking energy: -156.936 Base-Backbone interact. energy: -0.871 local terms energy: -157.622545 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -45.371 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -562.893160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.893160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.051236 (E_RNA) where: Base-Base interactions energy: -411.190 where: short stacking energy: -147.106 Base-Backbone interact. energy: -0.031 local terms energy: -151.830051 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -42.368 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: 10 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -526.353955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.353955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.220304 (E_RNA) where: Base-Base interactions energy: -396.709 where: short stacking energy: -144.152 Base-Backbone interact. energy: 0.258 local terms energy: -133.769394 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -42.283 Dist. restrs. and SS energy: 3.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -533.409619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.409619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.818384 (E_RNA) where: Base-Base interactions energy: -399.418 where: short stacking energy: -151.462 Base-Backbone interact. energy: -0.869 local terms energy: -135.531014 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -39.909 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: 6, replica: 4 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -514.390917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.390917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.122546 (E_RNA) where: Base-Base interactions energy: -386.401 where: short stacking energy: -144.227 Base-Backbone interact. energy: -0.010 local terms energy: -128.712436 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -36.334 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: 7, replica: 5 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -461.185644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.185644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.010585 (E_RNA) where: Base-Base interactions energy: -341.037 where: short stacking energy: -117.503 Base-Backbone interact. energy: -1.038 local terms energy: -122.935974 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -30.899 flat angles C4'-P-C4' energy: -16.564 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -35.732 Dist. restrs. and SS energy: 3.825 (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: 2 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -435.414108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.414108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.004855 (E_RNA) where: Base-Base interactions energy: -329.556 where: short stacking energy: -111.914 Base-Backbone interact. energy: 0.483 local terms energy: -108.931670 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -21.898 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: 9, replica: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -432.476962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.476962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.213134 (E_RNA) where: Base-Base interactions energy: -320.377 where: short stacking energy: -117.562 Base-Backbone interact. energy: 0.212 local terms energy: -126.048552 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -40.224 Dist. restrs. and SS energy: 13.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -402.526513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.526513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.491696 (E_RNA) where: Base-Base interactions energy: -300.952 where: short stacking energy: -105.163 Base-Backbone interact. energy: 6.634 local terms energy: -115.174330 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -22.117 Dist. restrs. and SS energy: 6.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -583.181616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.181616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.753897 (E_RNA) where: Base-Base interactions energy: -430.784 where: short stacking energy: -159.141 Base-Backbone interact. energy: -0.301 local terms energy: -152.668842 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -33.142 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -46.113 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: 3 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -569.103504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.103504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.292857 (E_RNA) where: Base-Base interactions energy: -412.405 where: short stacking energy: -155.286 Base-Backbone interact. energy: -0.818 local terms energy: -156.069537 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -44.151 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -558.064908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.064908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.318825 (E_RNA) where: Base-Base interactions energy: -408.406 where: short stacking energy: -151.173 Base-Backbone interact. energy: -0.411 local terms energy: -149.651124 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -45.318 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -544.948023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.948023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.254556 (E_RNA) where: Base-Base interactions energy: -408.166 where: short stacking energy: -150.469 Base-Backbone interact. energy: 1.128 local terms energy: -138.216129 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -39.199 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -533.263168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.263168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.164704 (E_RNA) where: Base-Base interactions energy: -392.006 where: short stacking energy: -147.748 Base-Backbone interact. energy: -0.231 local terms energy: -141.928281 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -38.022 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -511.800002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.800002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.540184 (E_RNA) where: Base-Base interactions energy: -368.024 where: short stacking energy: -133.731 Base-Backbone interact. energy: -0.233 local terms energy: -145.283985 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -35.533 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -35.933 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -432.141187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.141187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.953766 (E_RNA) where: Base-Base interactions energy: -322.083 where: short stacking energy: -124.774 Base-Backbone interact. energy: -1.715 local terms energy: -115.155998 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -27.703 Dist. restrs. and SS energy: 6.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -419.309135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.309135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.180416 (E_RNA) where: Base-Base interactions energy: -309.165 where: short stacking energy: -104.880 Base-Backbone interact. energy: -1.008 local terms energy: -113.007658 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -21.846 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -24.146 Dist. restrs. and SS energy: 3.871 (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: 9 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -434.652587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.652587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.972596 (E_RNA) where: Base-Base interactions energy: -318.269 where: short stacking energy: -125.424 Base-Backbone interact. energy: -0.203 local terms energy: -123.501056 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -33.373 Dist. restrs. and SS energy: 7.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -367.897080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.897080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.083596 (E_RNA) where: Base-Base interactions energy: -273.496 where: short stacking energy: -98.501 Base-Backbone interact. energy: 0.588 local terms energy: -108.174926 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -21.040 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -25.063 Dist. restrs. and SS energy: 13.187 (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: 76 Temperature: 0.900000 Total energy: -585.340116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.340116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.485689 (E_RNA) where: Base-Base interactions energy: -428.584 where: short stacking energy: -158.620 Base-Backbone interact. energy: -0.376 local terms energy: -156.525887 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -46.894 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: 3 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -569.259950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.259950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.889347 (E_RNA) where: Base-Base interactions energy: -423.271 where: short stacking energy: -159.733 Base-Backbone interact. energy: -0.145 local terms energy: -146.473513 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -47.522 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -547.007841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.007841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.541499 (E_RNA) where: Base-Base interactions energy: -396.336 where: short stacking energy: -140.277 Base-Backbone interact. energy: -0.956 local terms energy: -150.249577 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -39.582 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: 8 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -547.101488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.101488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.462840 (E_RNA) where: Base-Base interactions energy: -407.135 where: short stacking energy: -149.315 Base-Backbone interact. energy: -0.084 local terms energy: -141.244019 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -41.926 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -512.512961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.512961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.546241 (E_RNA) where: Base-Base interactions energy: -382.537 where: short stacking energy: -139.936 Base-Backbone interact. energy: 0.227 local terms energy: -131.964283 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -35.699 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -504.161184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.161184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.908878 (E_RNA) where: Base-Base interactions energy: -389.594 where: short stacking energy: -145.570 Base-Backbone interact. energy: 0.815 local terms energy: -120.129306 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -38.663 Dist. restrs. and SS energy: 4.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -442.195125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.195125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.415655 (E_RNA) where: Base-Base interactions energy: -318.992 where: short stacking energy: -112.762 Base-Backbone interact. energy: -0.912 local terms energy: -129.511442 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -31.257 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: 8, replica: 2 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -406.590346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.590346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.728972 (E_RNA) where: Base-Base interactions energy: -306.531 where: short stacking energy: -113.894 Base-Backbone interact. energy: -1.228 local terms energy: -104.969317 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -16.204 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -23.973 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: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -443.757154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.757154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.924420 (E_RNA) where: Base-Base interactions energy: -337.202 where: short stacking energy: -124.785 Base-Backbone interact. energy: -1.714 local terms energy: -114.008019 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -34.036 Dist. restrs. and SS energy: 9.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -361.810288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.810288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.731334 (E_RNA) where: Base-Base interactions energy: -272.143 where: short stacking energy: -93.801 Base-Backbone interact. energy: 2.220 local terms energy: -111.808125 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -24.817 Dist. restrs. and SS energy: 19.921 (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: 1 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -584.106507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.106507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.178683 (E_RNA) where: Base-Base interactions energy: -429.782 where: short stacking energy: -160.007 Base-Backbone interact. energy: -0.343 local terms energy: -154.053548 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -46.701 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -573.196812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.196812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.391607 (E_RNA) where: Base-Base interactions energy: -420.055 where: short stacking energy: -155.407 Base-Backbone interact. energy: -0.248 local terms energy: -153.101661 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -45.514 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -553.956816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.956816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.767591 (E_RNA) where: Base-Base interactions energy: -414.394 where: short stacking energy: -153.183 Base-Backbone interact. energy: 2.516 local terms energy: -142.889669 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -40.742 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -518.298981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.298981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.720354 (E_RNA) where: Base-Base interactions energy: -379.204 where: short stacking energy: -138.368 Base-Backbone interact. energy: -1.449 local terms energy: -139.067681 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -40.004 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: 5, replica: 8 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -532.764532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.764532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.394017 (E_RNA) where: Base-Base interactions energy: -399.405 where: short stacking energy: -152.230 Base-Backbone interact. energy: -0.128 local terms energy: -133.860647 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -42.419 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -520.671175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.671175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.935338 (E_RNA) where: Base-Base interactions energy: -383.729 where: short stacking energy: -139.387 Base-Backbone interact. energy: 3.427 local terms energy: -142.633193 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -36.952 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -430.343743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.343743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.428144 (E_RNA) where: Base-Base interactions energy: -326.991 where: short stacking energy: -117.594 Base-Backbone interact. energy: -1.794 local terms energy: -109.643239 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -20.965 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -26.338 Dist. restrs. and SS energy: 8.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -455.347845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.347845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.820521 (E_RNA) where: Base-Base interactions energy: -334.824 where: short stacking energy: -120.170 Base-Backbone interact. energy: -1.353 local terms energy: -126.642708 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -17.677 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -35.925 Dist. restrs. and SS energy: 7.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -375.907365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.907365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.780381 (E_RNA) where: Base-Base interactions energy: -291.062 where: short stacking energy: -96.554 Base-Backbone interact. energy: 0.221 local terms energy: -92.939408 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -17.973 Dist. restrs. and SS energy: 7.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -365.281851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.281851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.455512 (E_RNA) where: Base-Base interactions energy: -283.019 where: short stacking energy: -88.819 Base-Backbone interact. energy: -0.634 local terms energy: -99.964318 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -14.329 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -20.809 Dist. restrs. and SS energy: 18.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -580.286683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.286683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.966735 (E_RNA) where: Base-Base interactions energy: -427.717 where: short stacking energy: -161.071 Base-Backbone interact. energy: -0.673 local terms energy: -152.577173 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -45.654 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: 2, replica: 3 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -571.413007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.413007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.238104 (E_RNA) where: Base-Base interactions energy: -421.226 where: short stacking energy: -155.482 Base-Backbone interact. energy: -0.219 local terms energy: -150.792733 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -45.843 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -552.731336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.731336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.074675 (E_RNA) where: Base-Base interactions energy: -409.312 where: short stacking energy: -151.200 Base-Backbone interact. energy: 5.387 local terms energy: -149.149775 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -35.482 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -42.890 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -521.604041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.604041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.501911 (E_RNA) where: Base-Base interactions energy: -385.825 where: short stacking energy: -146.440 Base-Backbone interact. energy: 0.013 local terms energy: -136.689902 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -39.865 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -542.830391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.830391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.624687 (E_RNA) where: Base-Base interactions energy: -403.968 where: short stacking energy: -141.243 Base-Backbone interact. energy: 0.320 local terms energy: -139.976238 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -40.207 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: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -520.836084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.836084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.907557 (E_RNA) where: Base-Base interactions energy: -390.463 where: short stacking energy: -146.126 Base-Backbone interact. energy: 0.424 local terms energy: -134.868643 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -42.000 Dist. restrs. and SS energy: 4.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -471.528668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.528668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.192078 (E_RNA) where: Base-Base interactions energy: -338.829 where: short stacking energy: -135.403 Base-Backbone interact. energy: -1.950 local terms energy: -135.412931 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -36.831 Dist. restrs. and SS energy: 4.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -428.166149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.166149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.319284 (E_RNA) where: Base-Base interactions energy: -313.917 where: short stacking energy: -112.859 Base-Backbone interact. energy: -0.802 local terms energy: -118.600171 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -30.605 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: 9, replica: 7 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -388.322047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.322047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.115855 (E_RNA) where: Base-Base interactions energy: -288.814 where: short stacking energy: -97.897 Base-Backbone interact. energy: 0.609 local terms energy: -110.910433 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -22.034 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -25.430 Dist. restrs. and SS energy: 10.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -383.272999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.272999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.287451 (E_RNA) where: Base-Base interactions energy: -285.521 where: short stacking energy: -100.809 Base-Backbone interact. energy: 1.814 local terms energy: -102.580307 where: bonds (distance) C4'-P energy: -16.953 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -19.887 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -22.036 Dist. restrs. and SS energy: 3.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -581.851672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.851672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.123731 (E_RNA) where: Base-Base interactions energy: -422.483 where: short stacking energy: -162.819 Base-Backbone interact. energy: -0.221 local terms energy: -159.420116 where: bonds (distance) C4'-P energy: -29.657 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -46.752 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: 3 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -581.823676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.823676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.025985 (E_RNA) where: Base-Base interactions energy: -422.526 where: short stacking energy: -159.331 Base-Backbone interact. energy: -0.223 local terms energy: -159.276888 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -555.867954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.867954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.644520 (E_RNA) where: Base-Base interactions energy: -407.317 where: short stacking energy: -152.635 Base-Backbone interact. energy: -1.542 local terms energy: -147.785742 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -41.800 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: 4, replica: 10 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -542.676455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.676455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.054738 (E_RNA) where: Base-Base interactions energy: -401.067 where: short stacking energy: -140.066 Base-Backbone interact. energy: -0.872 local terms energy: -142.116043 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -41.157 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -524.577685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.577685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.593770 (E_RNA) where: Base-Base interactions energy: -382.806 where: short stacking energy: -134.894 Base-Backbone interact. energy: 1.591 local terms energy: -146.378798 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -39.217 Dist. restrs. and SS energy: 3.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -495.341838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.341838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.851880 (E_RNA) where: Base-Base interactions energy: -351.550 where: short stacking energy: -131.532 Base-Backbone interact. energy: -1.665 local terms energy: -148.637506 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -38.325 Dist. restrs. and SS energy: 6.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -520.848154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.848154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.733714 (E_RNA) where: Base-Base interactions energy: -383.037 where: short stacking energy: -136.908 Base-Backbone interact. energy: -0.062 local terms energy: -140.634872 where: bonds (distance) C4'-P energy: -30.190 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -42.867 Dist. restrs. and SS energy: 2.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -402.247124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.247124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.990189 (E_RNA) where: Base-Base interactions energy: -301.861 where: short stacking energy: -94.112 Base-Backbone interact. energy: 3.627 local terms energy: -106.928582 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -20.261 Dist. restrs. and SS energy: 2.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -428.072985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.072985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.969847 (E_RNA) where: Base-Base interactions energy: -321.807 where: short stacking energy: -115.252 Base-Backbone interact. energy: -1.413 local terms energy: -111.749496 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -18.442 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -26.699 Dist. restrs. and SS energy: 6.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -358.529724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.529724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.107937 (E_RNA) where: Base-Base interactions energy: -272.090 where: short stacking energy: -93.017 Base-Backbone interact. energy: 5.598 local terms energy: -100.615714 where: bonds (distance) C4'-P energy: -12.976 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -23.567 Dist. restrs. and SS energy: 8.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -581.999412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.999412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.146388 (E_RNA) where: Base-Base interactions energy: -423.352 where: short stacking energy: -156.467 Base-Backbone interact. energy: 0.329 local terms energy: -159.123715 where: bonds (distance) C4'-P energy: -30.829 bonds (distance) P-C4' energy: -30.672 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -45.617 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: 2, replica: 1 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -586.615073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.615073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.985688 (E_RNA) where: Base-Base interactions energy: -427.544 where: short stacking energy: -160.496 Base-Backbone interact. energy: -0.632 local terms energy: -158.809951 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -46.764 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -549.207371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.207371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.165475 (E_RNA) where: Base-Base interactions energy: -404.404 where: short stacking energy: -151.766 Base-Backbone interact. energy: 0.462 local terms energy: -146.223742 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -39.086 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -547.015764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.015764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.729485 (E_RNA) where: Base-Base interactions energy: -404.882 where: short stacking energy: -149.568 Base-Backbone interact. energy: -0.696 local terms energy: -142.151331 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -40.053 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: 5, replica: 4 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -524.610076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.610076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.016287 (E_RNA) where: Base-Base interactions energy: -381.110 where: short stacking energy: -137.971 Base-Backbone interact. energy: -0.883 local terms energy: -145.024172 where: bonds (distance) C4'-P energy: -31.745 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -38.216 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -472.811854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.811854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.545923 (E_RNA) where: Base-Base interactions energy: -360.484 where: short stacking energy: -134.006 Base-Backbone interact. energy: -1.028 local terms energy: -125.033655 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -38.723 Dist. restrs. and SS energy: 13.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -516.356203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.356203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.764452 (E_RNA) where: Base-Base interactions energy: -386.747 where: short stacking energy: -143.846 Base-Backbone interact. energy: -0.933 local terms energy: -135.084975 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -40.386 Dist. restrs. and SS energy: 6.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -404.427331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.427331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.637248 (E_RNA) where: Base-Base interactions energy: -314.574 where: short stacking energy: -106.915 Base-Backbone interact. energy: -0.251 local terms energy: -105.812256 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -17.117 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -27.197 Dist. restrs. and SS energy: 16.210 (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: 2 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -348.266399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.266399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.285423 (E_RNA) where: Base-Base interactions energy: -258.442 where: short stacking energy: -97.342 Base-Backbone interact. energy: -0.154 local terms energy: -104.688773 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -22.974 Dist. restrs. and SS energy: 15.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -415.474577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.474577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.107554 (E_RNA) where: Base-Base interactions energy: -315.024 where: short stacking energy: -110.006 Base-Backbone interact. energy: -0.477 local terms energy: -104.606952 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -19.888 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -28.269 Dist. restrs. and SS energy: 4.633 (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: 3 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -575.682409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.682409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.873866 (E_RNA) where: Base-Base interactions energy: -421.931 where: short stacking energy: -154.644 Base-Backbone interact. energy: 0.792 local terms energy: -154.734096 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -43.691 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -544.901357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.901357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.254521 (E_RNA) where: Base-Base interactions energy: -394.461 where: short stacking energy: -145.974 Base-Backbone interact. energy: 0.341 local terms energy: -155.134424 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -40.106 Dist. restrs. and SS energy: 4.353 (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: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -571.846142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.846142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.004561 (E_RNA) where: Base-Base interactions energy: -420.679 where: short stacking energy: -161.456 Base-Backbone interact. energy: -0.185 local terms energy: -151.141355 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -44.207 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: 6 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -554.892394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.892394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.083577 (E_RNA) where: Base-Base interactions energy: -411.015 where: short stacking energy: -155.541 Base-Backbone interact. energy: 3.564 local terms energy: -147.632805 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -40.066 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -515.252750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.252750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.100655 (E_RNA) where: Base-Base interactions energy: -380.136 where: short stacking energy: -148.281 Base-Backbone interact. energy: 3.009 local terms energy: -138.974128 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -38.527 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: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -547.403610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.403610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.963247 (E_RNA) where: Base-Base interactions energy: -398.487 where: short stacking energy: -151.355 Base-Backbone interact. energy: -0.445 local terms energy: -153.031721 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -44.421 Dist. restrs. and SS energy: 4.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -475.846963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.846963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.370304 (E_RNA) where: Base-Base interactions energy: -359.591 where: short stacking energy: -133.061 Base-Backbone interact. energy: 0.079 local terms energy: -124.858511 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -40.659 Dist. restrs. and SS energy: 8.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -383.308044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.308044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.501796 (E_RNA) where: Base-Base interactions energy: -294.862 where: short stacking energy: -100.550 Base-Backbone interact. energy: 0.141 local terms energy: -101.781256 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -18.798 Dist. restrs. and SS energy: 13.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -390.590637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.590637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.621159 (E_RNA) where: Base-Base interactions energy: -298.145 where: short stacking energy: -102.064 Base-Backbone interact. energy: 2.128 local terms energy: -102.603966 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -12.493 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -24.090 Dist. restrs. and SS energy: 8.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -395.212274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.212274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.381220 (E_RNA) where: Base-Base interactions energy: -279.530 where: short stacking energy: -98.043 Base-Backbone interact. energy: -0.110 local terms energy: -123.740985 where: bonds (distance) C4'-P energy: -32.675 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: -24.386 Dist. restrs. and SS energy: 8.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -558.890518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.890518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.413763 (E_RNA) where: Base-Base interactions energy: -399.300 where: short stacking energy: -150.846 Base-Backbone interact. energy: -0.894 local terms energy: -163.219628 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -43.888 Dist. restrs. and SS energy: 4.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -572.031024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.031024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.684015 (E_RNA) where: Base-Base interactions energy: -415.624 where: short stacking energy: -156.877 Base-Backbone interact. energy: -0.002 local terms energy: -157.201099 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -45.576 Dist. restrs. and SS energy: 0.653 (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: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -566.856363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.856363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.959708 (E_RNA) where: Base-Base interactions energy: -419.579 where: short stacking energy: -162.865 Base-Backbone interact. energy: -0.759 local terms energy: -146.621406 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -45.987 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -546.516533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.516533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.900207 (E_RNA) where: Base-Base interactions energy: -401.833 where: short stacking energy: -148.356 Base-Backbone interact. energy: 1.811 local terms energy: -146.878046 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -41.120 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: 8 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -555.225887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.225887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.010857 (E_RNA) where: Base-Base interactions energy: -419.237 where: short stacking energy: -159.691 Base-Backbone interact. energy: -0.945 local terms energy: -135.829433 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -44.999 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -509.429934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.429934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.124690 (E_RNA) where: Base-Base interactions energy: -377.881 where: short stacking energy: -133.735 Base-Backbone interact. energy: 1.101 local terms energy: -133.344733 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -39.257 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: 7, replica: 9 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -475.665823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.665823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.695553 (E_RNA) where: Base-Base interactions energy: -349.426 where: short stacking energy: -129.579 Base-Backbone interact. energy: 0.436 local terms energy: -134.705677 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -37.470 Dist. restrs. and SS energy: 8.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -385.374643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.374643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.425923 (E_RNA) where: Base-Base interactions energy: -278.738 where: short stacking energy: -97.332 Base-Backbone interact. energy: 0.070 local terms energy: -113.757408 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -21.508 Dist. restrs. and SS energy: 7.051 (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: 5 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -428.190697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.190697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.229094 (E_RNA) where: Base-Base interactions energy: -313.135 where: short stacking energy: -118.639 Base-Backbone interact. energy: -0.673 local terms energy: -123.421223 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -32.802 Dist. restrs. and SS energy: 9.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -369.158461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.158461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.947440 (E_RNA) where: Base-Base interactions energy: -277.407 where: short stacking energy: -93.718 Base-Backbone interact. energy: 1.101 local terms energy: -106.641383 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -17.899 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -22.504 Dist. restrs. and SS energy: 13.789 (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: 10 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -558.222099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.222099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.151640 (E_RNA) where: Base-Base interactions energy: -398.741 where: short stacking energy: -146.833 Base-Backbone interact. energy: -0.992 local terms energy: -159.418576 where: bonds (distance) C4'-P energy: -31.678 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -40.224 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -580.907858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.907858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.208943 (E_RNA) where: Base-Base interactions energy: -426.174 where: short stacking energy: -160.134 Base-Backbone interact. energy: -1.631 local terms energy: -154.350535 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -44.638 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -571.908650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.908650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.179722 (E_RNA) where: Base-Base interactions energy: -413.882 where: short stacking energy: -153.541 Base-Backbone interact. energy: -0.766 local terms energy: -157.531787 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -30.923 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -45.679 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -560.736301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.736301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.188195 (E_RNA) where: Base-Base interactions energy: -414.459 where: short stacking energy: -157.510 Base-Backbone interact. energy: -0.486 local terms energy: -146.242999 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -46.497 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -528.738506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.738506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.512468 (E_RNA) where: Base-Base interactions energy: -391.588 where: short stacking energy: -135.462 Base-Backbone interact. energy: 1.784 local terms energy: -139.708214 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -40.291 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: 6, replica: 4 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -519.724023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.724023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.993241 (E_RNA) where: Base-Base interactions energy: -389.247 where: short stacking energy: -141.019 Base-Backbone interact. energy: -0.634 local terms energy: -131.112305 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -35.550 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -468.568176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.568176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.416735 (E_RNA) where: Base-Base interactions energy: -349.078 where: short stacking energy: -132.920 Base-Backbone interact. energy: -0.893 local terms energy: -128.445765 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -37.174 Dist. restrs. and SS energy: 9.849 (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: 5 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -434.919142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.919142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.575751 (E_RNA) where: Base-Base interactions energy: -316.063 where: short stacking energy: -114.712 Base-Backbone interact. energy: -0.805 local terms energy: -125.708684 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -11.182 tors. eta vs tors. theta energy: -32.529 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: 7 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -344.211257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.211257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.920394 (E_RNA) where: Base-Base interactions energy: -263.316 where: short stacking energy: -95.700 Base-Backbone interact. energy: 0.538 local terms energy: -103.142752 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -19.159 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -19.654 Dist. restrs. and SS energy: 21.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -373.501747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.501747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.282075 (E_RNA) where: Base-Base interactions energy: -282.164 where: short stacking energy: -94.450 Base-Backbone interact. energy: -1.330 local terms energy: -100.787670 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -17.855 Dist. restrs. and SS energy: 10.780 (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: 3 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -578.290730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.290730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.574895 (E_RNA) where: Base-Base interactions energy: -417.878 where: short stacking energy: -161.771 Base-Backbone interact. energy: -0.449 local terms energy: -160.270942 where: bonds (distance) C4'-P energy: -33.501 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -46.824 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -555.224189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.224189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.403839 (E_RNA) where: Base-Base interactions energy: -416.267 where: short stacking energy: -149.126 Base-Backbone interact. energy: 4.059 local terms energy: -143.196320 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -40.722 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -566.591648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.591648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.820353 (E_RNA) where: Base-Base interactions energy: -413.949 where: short stacking energy: -154.180 Base-Backbone interact. energy: -0.209 local terms energy: -152.662823 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -46.204 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -562.216895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.216895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.604017 (E_RNA) where: Base-Base interactions energy: -417.113 where: short stacking energy: -155.431 Base-Backbone interact. energy: -1.122 local terms energy: -144.368230 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -46.173 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -530.390382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.390382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.934480 (E_RNA) where: Base-Base interactions energy: -396.318 where: short stacking energy: -147.319 Base-Backbone interact. energy: 1.453 local terms energy: -137.069726 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -34.326 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -512.481365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.481365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.283556 (E_RNA) where: Base-Base interactions energy: -371.552 where: short stacking energy: -142.137 Base-Backbone interact. energy: -0.652 local terms energy: -141.079636 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -40.194 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: 7, replica: 9 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -466.072028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.072028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.977362 (E_RNA) where: Base-Base interactions energy: -343.807 where: short stacking energy: -132.823 Base-Backbone interact. energy: -1.442 local terms energy: -129.728008 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -37.422 Dist. restrs. and SS energy: 8.905 (S_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: -432.695984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.695984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.459601 (E_RNA) where: Base-Base interactions energy: -319.747 where: short stacking energy: -105.700 Base-Backbone interact. energy: 1.750 local terms energy: -119.462487 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -28.169 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: 2 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -427.403020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.403020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.603326 (E_RNA) where: Base-Base interactions energy: -316.217 where: short stacking energy: -112.567 Base-Backbone interact. energy: 1.763 local terms energy: -115.150156 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -20.528 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -27.515 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -347.651451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.651451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.181565 (E_RNA) where: Base-Base interactions energy: -262.232 where: short stacking energy: -90.962 Base-Backbone interact. energy: -0.561 local terms energy: -99.388210 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -17.220 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -23.609 Dist. restrs. and SS energy: 14.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -578.685823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.685823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.065582 (E_RNA) where: Base-Base interactions energy: -418.397 where: short stacking energy: -159.622 Base-Backbone interact. energy: -0.420 local terms energy: -160.248407 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -47.459 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: 1 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -570.559708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.559708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.725980 (E_RNA) where: Base-Base interactions energy: -414.742 where: short stacking energy: -157.123 Base-Backbone interact. energy: -0.233 local terms energy: -155.751519 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -46.414 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -549.636753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.636753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.879321 (E_RNA) where: Base-Base interactions energy: -399.188 where: short stacking energy: -148.947 Base-Backbone interact. energy: -0.114 local terms energy: -150.576935 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -40.226 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: 6 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -533.374989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.374989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.153703 (E_RNA) where: Base-Base interactions energy: -396.830 where: short stacking energy: -143.995 Base-Backbone interact. energy: -0.260 local terms energy: -138.063832 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -41.368 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -550.060755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.060755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.663259 (E_RNA) where: Base-Base interactions energy: -404.809 where: short stacking energy: -151.056 Base-Backbone interact. energy: -0.226 local terms energy: -147.628217 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -45.189 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -516.632068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.632068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.039874 (E_RNA) where: Base-Base interactions energy: -382.302 where: short stacking energy: -135.972 Base-Backbone interact. energy: -0.070 local terms energy: -136.294725 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -13.648 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -38.568 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.627 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -487.317100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.317100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.415530 (E_RNA) where: Base-Base interactions energy: -363.979 where: short stacking energy: -137.296 Base-Backbone interact. energy: -1.760 local terms energy: -125.677029 where: bonds (distance) C4'-P energy: -15.557 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -38.753 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: 8, replica: 5 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -446.104809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.104809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.189464 (E_RNA) where: Base-Base interactions energy: -336.389 where: short stacking energy: -117.561 Base-Backbone interact. energy: 1.223 local terms energy: -118.023828 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -31.542 Dist. restrs. and SS energy: 7.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -428.721745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.721745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.690210 (E_RNA) where: Base-Base interactions energy: -331.642 where: short stacking energy: -121.992 Base-Backbone interact. energy: 1.144 local terms energy: -103.192629 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -21.181 flat angles P-C4'-P energy: -10.965 tors. eta vs tors. theta energy: -28.797 Dist. restrs. and SS energy: 4.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -345.711030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.711030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.663114 (E_RNA) where: Base-Base interactions energy: -256.972 where: short stacking energy: -99.347 Base-Backbone interact. energy: -0.497 local terms energy: -105.194542 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -22.878 Dist. restrs. and SS energy: 16.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -579.954673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.954673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.455206 (E_RNA) where: Base-Base interactions energy: -429.985 where: short stacking energy: -163.274 Base-Backbone interact. energy: -0.623 local terms energy: -149.847599 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -45.290 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: 2, replica: 1 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -570.597179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.597179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.844106 (E_RNA) where: Base-Base interactions energy: -420.196 where: short stacking energy: -158.421 Base-Backbone interact. energy: -0.364 local terms energy: -150.283925 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -46.159 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -542.488107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.488107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.983624 (E_RNA) where: Base-Base interactions energy: -393.528 where: short stacking energy: -141.154 Base-Backbone interact. energy: -0.979 local terms energy: -148.476869 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -31.561 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -39.117 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -535.037168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.037168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.324083 (E_RNA) where: Base-Base interactions energy: -390.561 where: short stacking energy: -145.614 Base-Backbone interact. energy: 2.178 local terms energy: -147.940797 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -37.164 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -548.178606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.178606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.372104 (E_RNA) where: Base-Base interactions energy: -402.794 where: short stacking energy: -143.437 Base-Backbone interact. energy: -0.499 local terms energy: -145.078644 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -42.956 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -525.561558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.561558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.433470 (E_RNA) where: Base-Base interactions energy: -382.447 where: short stacking energy: -139.964 Base-Backbone interact. energy: -1.713 local terms energy: -143.273104 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -39.125 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -484.370596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.370596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.143331 (E_RNA) where: Base-Base interactions energy: -362.151 where: short stacking energy: -135.730 Base-Backbone interact. energy: 0.413 local terms energy: -127.404627 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -20.239 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -38.667 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: 8, replica: 5 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -435.926905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.926905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.263749 (E_RNA) where: Base-Base interactions energy: -330.155 where: short stacking energy: -117.263 Base-Backbone interact. energy: -0.339 local terms energy: -109.769215 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -26.765 Dist. restrs. and SS energy: 4.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -451.021982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.021982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.286062 (E_RNA) where: Base-Base interactions energy: -340.917 where: short stacking energy: -121.122 Base-Backbone interact. energy: 0.336 local terms energy: -113.705600 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -29.853 Dist. restrs. and SS energy: 3.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -305.976183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.976183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.546986 (E_RNA) where: Base-Base interactions energy: -222.259 where: short stacking energy: -78.784 Base-Backbone interact. energy: -1.553 local terms energy: -100.734831 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -21.899 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -19.160 Dist. restrs. and SS energy: 18.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -582.700574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.700574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.980776 (E_RNA) where: Base-Base interactions energy: -418.924 where: short stacking energy: -159.896 Base-Backbone interact. energy: -0.630 local terms energy: -163.427221 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -47.739 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: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -568.555098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.555098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.800543 (E_RNA) where: Base-Base interactions energy: -415.823 where: short stacking energy: -162.335 Base-Backbone interact. energy: -0.052 local terms energy: -153.925465 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -43.563 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -547.661020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.661020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.065252 (E_RNA) where: Base-Base interactions energy: -391.727 where: short stacking energy: -141.885 Base-Backbone interact. energy: -0.475 local terms energy: -155.863728 where: bonds (distance) C4'-P energy: -29.333 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -35.662 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -43.152 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -568.080748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.080748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.408661 (E_RNA) where: Base-Base interactions energy: -416.315 where: short stacking energy: -159.027 Base-Backbone interact. energy: -0.782 local terms energy: -151.311686 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -48.626 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: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -534.859141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.859141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.370244 (E_RNA) where: Base-Base interactions energy: -395.894 where: short stacking energy: -144.676 Base-Backbone interact. energy: -1.028 local terms energy: -141.448259 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -40.093 Dist. restrs. and SS energy: 3.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -484.826707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.826707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.845708 (E_RNA) where: Base-Base interactions energy: -357.967 where: short stacking energy: -135.171 Base-Backbone interact. energy: -0.138 local terms energy: -133.740084 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -42.122 Dist. restrs. and SS energy: 7.019 (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: 4 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -509.152016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.152016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.910082 (E_RNA) where: Base-Base interactions energy: -383.929 where: short stacking energy: -136.879 Base-Backbone interact. energy: 2.652 local terms energy: -128.670590 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -41.678 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -462.646365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.646365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.643156 (E_RNA) where: Base-Base interactions energy: -352.885 where: short stacking energy: -130.875 Base-Backbone interact. energy: 0.121 local terms energy: -111.879074 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -31.870 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -412.314467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.314467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.642940 (E_RNA) where: Base-Base interactions energy: -318.596 where: short stacking energy: -108.924 Base-Backbone interact. energy: 3.614 local terms energy: -103.660940 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -23.162 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -24.324 Dist. restrs. and SS energy: 6.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -333.038559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.038559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.245953 (E_RNA) where: Base-Base interactions energy: -233.545 where: short stacking energy: -70.984 Base-Backbone interact. energy: -0.678 local terms energy: -113.022636 where: bonds (distance) C4'-P energy: -29.499 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -16.350 Dist. restrs. and SS energy: 14.207 (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: 3 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -586.199859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.199859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.319312 (E_RNA) where: Base-Base interactions energy: -433.748 where: short stacking energy: -161.093 Base-Backbone interact. energy: -0.219 local terms energy: -152.352273 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -46.098 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: 1 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -576.762083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.762083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.929209 (E_RNA) where: Base-Base interactions energy: -422.779 where: short stacking energy: -158.563 Base-Backbone interact. energy: -0.445 local terms energy: -153.704803 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -43.995 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: 10 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -549.058228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.058228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.342632 (E_RNA) where: Base-Base interactions energy: -396.039 where: short stacking energy: -147.113 Base-Backbone interact. energy: -0.655 local terms energy: -154.648557 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -41.575 Dist. restrs. and SS energy: 2.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -544.061076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.061076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.664832 (E_RNA) where: Base-Base interactions energy: -399.023 where: short stacking energy: -143.567 Base-Backbone interact. energy: -0.489 local terms energy: -147.152566 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -44.915 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: 5, replica: 6 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -540.692320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.692320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.344329 (E_RNA) where: Base-Base interactions energy: -388.700 where: short stacking energy: -143.314 Base-Backbone interact. energy: -0.766 local terms energy: -152.878046 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -37.325 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -482.681974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.681974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.018658 (E_RNA) where: Base-Base interactions energy: -358.644 where: short stacking energy: -136.051 Base-Backbone interact. energy: -1.541 local terms energy: -129.834162 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -35.234 Dist. restrs. and SS energy: 7.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -503.473156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.473156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.832445 (E_RNA) where: Base-Base interactions energy: -371.156 where: short stacking energy: -134.028 Base-Backbone interact. energy: -0.568 local terms energy: -135.664480 where: bonds (distance) C4'-P energy: -12.981 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -42.445 Dist. restrs. and SS energy: 3.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -453.443019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.443019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.362698 (E_RNA) where: Base-Base interactions energy: -331.994 where: short stacking energy: -113.379 Base-Backbone interact. energy: 1.053 local terms energy: -126.421998 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -34.975 Dist. restrs. and SS energy: 3.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -435.780495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.780495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.578242 (E_RNA) where: Base-Base interactions energy: -334.658 where: short stacking energy: -117.531 Base-Backbone interact. energy: -0.854 local terms energy: -106.066061 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -25.558 Dist. restrs. and SS energy: 5.798 (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: 7 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -317.665337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.665337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.283115 (E_RNA) where: Base-Base interactions energy: -242.009 where: short stacking energy: -79.265 Base-Backbone interact. energy: -0.264 local terms energy: -92.009489 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -15.195 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -19.618 Dist. restrs. and SS energy: 16.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -601.965058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.965058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.152500 (E_RNA) where: Base-Base interactions energy: -436.908 where: short stacking energy: -168.509 Base-Backbone interact. energy: -0.001 local terms energy: -165.986579 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -578.437280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.437280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.861431 (E_RNA) where: Base-Base interactions energy: -413.728 where: short stacking energy: -158.412 Base-Backbone interact. energy: -0.507 local terms energy: -164.626526 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -47.456 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -556.423823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.423823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.893130 (E_RNA) where: Base-Base interactions energy: -406.839 where: short stacking energy: -146.937 Base-Backbone interact. energy: -0.266 local terms energy: -149.788486 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -41.301 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: 4, replica: 6 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -537.410726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.410726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.154235 (E_RNA) where: Base-Base interactions energy: -403.457 where: short stacking energy: -154.427 Base-Backbone interact. energy: 0.014 local terms energy: -134.711260 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -37.322 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: 5, replica: 8 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -550.553647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.553647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.817272 (E_RNA) where: Base-Base interactions energy: -408.394 where: short stacking energy: -151.896 Base-Backbone interact. energy: -1.679 local terms energy: -140.743990 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -43.995 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -534.047139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.047139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.350932 (E_RNA) where: Base-Base interactions energy: -385.915 where: short stacking energy: -145.545 Base-Backbone interact. energy: -0.958 local terms energy: -150.118885 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -37.694 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -476.219229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.219229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.625142 (E_RNA) where: Base-Base interactions energy: -357.773 where: short stacking energy: -128.204 Base-Backbone interact. energy: -1.645 local terms energy: -123.207194 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -16.843 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -39.355 Dist. restrs. and SS energy: 6.406 (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: 2 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -457.672242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.672242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.148354 (E_RNA) where: Base-Base interactions energy: -332.258 where: short stacking energy: -123.313 Base-Backbone interact. energy: 0.256 local terms energy: -129.146360 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -30.437 Dist. restrs. and SS energy: 3.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -445.679423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.679423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.829860 (E_RNA) where: Base-Base interactions energy: -335.401 where: short stacking energy: -110.187 Base-Backbone interact. energy: -0.749 local terms energy: -112.679563 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -24.063 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: 7 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -323.924154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.924154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.141452 (E_RNA) where: Base-Base interactions energy: -239.390 where: short stacking energy: -83.404 Base-Backbone interact. energy: 0.119 local terms energy: -100.869652 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -12.860 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -19.659 Dist. restrs. and SS energy: 16.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -590.978352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.978352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.076363 (E_RNA) where: Base-Base interactions energy: -429.682 where: short stacking energy: -167.900 Base-Backbone interact. energy: -0.237 local terms energy: -161.157405 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -44.356 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -587.331770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.331770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.563737 (E_RNA) where: Base-Base interactions energy: -431.333 where: short stacking energy: -167.042 Base-Backbone interact. energy: -0.006 local terms energy: -156.320638 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -545.320587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.320587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.898346 (E_RNA) where: Base-Base interactions energy: -403.531 where: short stacking energy: -143.921 Base-Backbone interact. energy: 1.171 local terms energy: -143.538615 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -39.000 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: 6 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -547.985478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.985478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.026478 (E_RNA) where: Base-Base interactions energy: -400.581 where: short stacking energy: -147.420 Base-Backbone interact. energy: -1.356 local terms energy: -148.089611 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -41.461 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -545.757511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.757511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.782663 (E_RNA) where: Base-Base interactions energy: -403.669 where: short stacking energy: -150.430 Base-Backbone interact. energy: 0.395 local terms energy: -143.508752 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -45.031 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -517.837624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.837624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.222980 (E_RNA) where: Base-Base interactions energy: -384.923 where: short stacking energy: -138.805 Base-Backbone interact. energy: 0.385 local terms energy: -133.684877 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -36.750 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: 7, replica: 2 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -465.571724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.571724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.143134 (E_RNA) where: Base-Base interactions energy: -357.636 where: short stacking energy: -130.568 Base-Backbone interact. energy: 4.886 local terms energy: -115.393479 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -30.939 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: 8, replica: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -469.042688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.042688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.947004 (E_RNA) where: Base-Base interactions energy: -345.223 where: short stacking energy: -131.311 Base-Backbone interact. energy: 0.549 local terms energy: -128.273044 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -35.945 Dist. restrs. and SS energy: 3.904 (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: 7 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -339.871466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.871466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.611640 (E_RNA) where: Base-Base interactions energy: -250.998 where: short stacking energy: -80.860 Base-Backbone interact. energy: -0.815 local terms energy: -104.799257 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -22.228 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -17.191 Dist. restrs. and SS energy: 16.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -432.606329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.606329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.329988 (E_RNA) where: Base-Base interactions energy: -320.553 where: short stacking energy: -105.247 Base-Backbone interact. energy: 1.619 local terms energy: -118.396629 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -29.958 Dist. restrs. and SS energy: 4.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -587.871079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.871079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.025593 (E_RNA) where: Base-Base interactions energy: -431.386 where: short stacking energy: -160.392 Base-Backbone interact. energy: -0.274 local terms energy: -156.365447 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -46.275 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -580.785132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.785132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.151438 (E_RNA) where: Base-Base interactions energy: -426.069 where: short stacking energy: -164.233 Base-Backbone interact. energy: -0.054 local terms energy: -155.027587 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -33.896 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -537.092400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.092400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.338961 (E_RNA) where: Base-Base interactions energy: -402.212 where: short stacking energy: -147.030 Base-Backbone interact. energy: -0.106 local terms energy: -135.021086 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -36.864 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: 8 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -555.019771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.019771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.357673 (E_RNA) where: Base-Base interactions energy: -413.820 where: short stacking energy: -147.483 Base-Backbone interact. energy: -0.835 local terms energy: -140.702544 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -45.203 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -534.702531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.702531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.320723 (E_RNA) where: Base-Base interactions energy: -397.264 where: short stacking energy: -146.464 Base-Backbone interact. energy: 1.604 local terms energy: -140.660943 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -42.223 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: 91 Temperature: 1.150000 Total energy: -520.461131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.461131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.543795 (E_RNA) where: Base-Base interactions energy: -379.815 where: short stacking energy: -142.567 Base-Backbone interact. energy: -0.344 local terms energy: -141.384756 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -40.896 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -435.170127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.170127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.266942 (E_RNA) where: Base-Base interactions energy: -325.834 where: short stacking energy: -107.124 Base-Backbone interact. energy: -0.550 local terms energy: -111.882856 where: bonds (distance) C4'-P energy: -30.149 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -20.822 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: -28.187 Dist. restrs. and SS energy: 3.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -460.540326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.540326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.480704 (E_RNA) where: Base-Base interactions energy: -339.723 where: short stacking energy: -129.909 Base-Backbone interact. energy: -0.421 local terms energy: -124.336857 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -35.841 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: 9, replica: 7 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -318.971533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.971533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.422774 (E_RNA) where: Base-Base interactions energy: -237.417 where: short stacking energy: -80.565 Base-Backbone interact. energy: -1.440 local terms energy: -95.565594 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -11.664 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -21.207 Dist. restrs. and SS energy: 15.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -424.448825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.448825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.776758 (E_RNA) where: Base-Base interactions energy: -307.065 where: short stacking energy: -114.037 Base-Backbone interact. energy: -0.589 local terms energy: -126.122189 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -27.060 Dist. restrs. and SS energy: 9.328 (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: 3 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -595.641867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.641867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.188289 (E_RNA) where: Base-Base interactions energy: -431.724 where: short stacking energy: -168.733 Base-Backbone interact. energy: -0.156 local terms energy: -164.307689 where: bonds (distance) C4'-P energy: -31.968 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -48.839 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: 2, replica: 1 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -577.405090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.405090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.504274 (E_RNA) where: Base-Base interactions energy: -425.178 where: short stacking energy: -158.834 Base-Backbone interact. energy: -0.703 local terms energy: -152.132995 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -45.370 Dist. restrs. and SS energy: 0.099 (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: 8 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -564.498307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.498307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.043302 (E_RNA) where: Base-Base interactions energy: -423.678 where: short stacking energy: -154.454 Base-Backbone interact. energy: -0.808 local terms energy: -140.557705 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -17.898 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -44.916 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: 10 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -541.743571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.743571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.073141 (E_RNA) where: Base-Base interactions energy: -398.857 where: short stacking energy: -145.509 Base-Backbone interact. energy: -0.415 local terms energy: -142.800967 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -37.178 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -546.955752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.955752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.796069 (E_RNA) where: Base-Base interactions energy: -390.444 where: short stacking energy: -147.090 Base-Backbone interact. energy: 0.398 local terms energy: -157.750619 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -43.624 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -533.020703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.020703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.807971 (E_RNA) where: Base-Base interactions energy: -394.744 where: short stacking energy: -142.150 Base-Backbone interact. energy: -0.831 local terms energy: -138.233156 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -37.695 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -484.669752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.669752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.069479 (E_RNA) where: Base-Base interactions energy: -365.527 where: short stacking energy: -140.337 Base-Backbone interact. energy: 1.385 local terms energy: -126.927484 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -37.714 Dist. restrs. and SS energy: 6.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -455.913859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.913859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.619440 (E_RNA) where: Base-Base interactions energy: -337.841 where: short stacking energy: -120.669 Base-Backbone interact. energy: 2.343 local terms energy: -124.121368 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -27.308 Dist. restrs. and SS energy: 3.706 (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: 5 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -408.653562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.653562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.257393 (E_RNA) where: Base-Base interactions energy: -323.826 where: short stacking energy: -112.484 Base-Backbone interact. energy: 2.941 local terms energy: -102.372762 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -14.584 flat angles C4'-P-C4' energy: -23.218 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -24.300 Dist. restrs. and SS energy: 14.604 (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: 7 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -315.009889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.009889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.428837 (E_RNA) where: Base-Base interactions energy: -232.318 where: short stacking energy: -74.176 Base-Backbone interact. energy: 3.226 local terms energy: -97.336926 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -17.461 Dist. restrs. and SS energy: 11.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -592.639025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.639025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.717094 (E_RNA) where: Base-Base interactions energy: -437.207 where: short stacking energy: -169.350 Base-Backbone interact. energy: -0.127 local terms energy: -155.383457 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -572.852621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.852621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.977582 (E_RNA) where: Base-Base interactions energy: -423.562 where: short stacking energy: -156.432 Base-Backbone interact. energy: -0.942 local terms energy: -148.474018 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -46.084 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: 1 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -572.828943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.828943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.094980 (E_RNA) where: Base-Base interactions energy: -421.878 where: short stacking energy: -160.156 Base-Backbone interact. energy: -0.211 local terms energy: -151.005473 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -46.730 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: 10 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -537.029338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.029338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.565224 (E_RNA) where: Base-Base interactions energy: -406.831 where: short stacking energy: -154.684 Base-Backbone interact. energy: 0.059 local terms energy: -130.793942 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -38.020 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: 5, replica: 4 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -530.129177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.129177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.080350 (E_RNA) where: Base-Base interactions energy: -388.019 where: short stacking energy: -146.628 Base-Backbone interact. energy: 0.345 local terms energy: -146.406129 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -42.422 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: 6, replica: 6 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -529.496166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.496166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.238852 (E_RNA) where: Base-Base interactions energy: -395.396 where: short stacking energy: -146.978 Base-Backbone interact. energy: -0.288 local terms energy: -139.555155 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -39.388 Dist. restrs. and SS energy: 5.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -496.118857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.118857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.261579 (E_RNA) where: Base-Base interactions energy: -371.568 where: short stacking energy: -132.623 Base-Backbone interact. energy: -0.388 local terms energy: -127.305775 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -22.984 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -38.535 Dist. restrs. and SS energy: 3.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -453.588613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.588613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.063184 (E_RNA) where: Base-Base interactions energy: -337.252 where: short stacking energy: -121.096 Base-Backbone interact. energy: 2.075 local terms energy: -119.886183 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -31.879 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -416.562504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.562504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.343853 (E_RNA) where: Base-Base interactions energy: -319.117 where: short stacking energy: -115.895 Base-Backbone interact. energy: -0.093 local terms energy: -103.134416 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -21.648 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -27.368 Dist. restrs. and SS energy: 5.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -319.568902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.568902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.678110 (E_RNA) where: Base-Base interactions energy: -235.527 where: short stacking energy: -87.415 Base-Backbone interact. energy: 1.155 local terms energy: -108.305871 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -22.690 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -19.502 Dist. restrs. and SS energy: 23.109 (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: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -587.795861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.795861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.208258 (E_RNA) where: Base-Base interactions energy: -431.743 where: short stacking energy: -162.711 Base-Backbone interact. energy: -0.275 local terms energy: -156.190546 where: bonds (distance) C4'-P energy: -30.955 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -45.310 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: 3 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -589.886845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.886845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.025183 (E_RNA) where: Base-Base interactions energy: -434.255 where: short stacking energy: -166.843 Base-Backbone interact. energy: -0.004 local terms energy: -155.766588 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -567.483024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.483024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.811377 (E_RNA) where: Base-Base interactions energy: -421.257 where: short stacking energy: -158.492 Base-Backbone interact. energy: -0.273 local terms energy: -146.281446 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -43.579 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: 10 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -539.937303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.937303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.774023 (E_RNA) where: Base-Base interactions energy: -404.338 where: short stacking energy: -147.388 Base-Backbone interact. energy: 0.155 local terms energy: -136.590221 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -38.685 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -525.975803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.975803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.553948 (E_RNA) where: Base-Base interactions energy: -386.754 where: short stacking energy: -132.125 Base-Backbone interact. energy: 0.412 local terms energy: -143.212599 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -37.552 Dist. restrs. and SS energy: 3.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -531.024627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.024627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.811860 (E_RNA) where: Base-Base interactions energy: -389.832 where: short stacking energy: -139.086 Base-Backbone interact. energy: -1.269 local terms energy: -141.711055 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -40.087 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: 7, replica: 9 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -491.164132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.164132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.235985 (E_RNA) where: Base-Base interactions energy: -372.385 where: short stacking energy: -136.520 Base-Backbone interact. energy: -0.768 local terms energy: -121.083168 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -37.360 Dist. restrs. and SS energy: 3.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -483.423908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.423908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.688877 (E_RNA) where: Base-Base interactions energy: -366.566 where: short stacking energy: -120.518 Base-Backbone interact. energy: -0.167 local terms energy: -120.955623 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -32.249 Dist. restrs. and SS energy: 4.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -402.271876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.271876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.366139 (E_RNA) where: Base-Base interactions energy: -297.217 where: short stacking energy: -97.130 Base-Backbone interact. energy: 0.563 local terms energy: -107.712085 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -22.462 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -22.227 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -309.088307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.088307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.872406 (E_RNA) where: Base-Base interactions energy: -243.379 where: short stacking energy: -74.993 Base-Backbone interact. energy: -0.996 local terms energy: -75.497758 where: bonds (distance) C4'-P energy: -8.648 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -22.524 flat angles P-C4'-P energy: -10.117 tors. eta vs tors. theta energy: -16.636 Dist. restrs. and SS energy: 10.784 (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: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -581.578981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.578981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.857490 (E_RNA) where: Base-Base interactions energy: -427.351 where: short stacking energy: -162.540 Base-Backbone interact. energy: -0.527 local terms energy: -153.979260 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -45.527 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: 95 Temperature: 0.950000 Total energy: -585.179620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.179620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.324454 (E_RNA) where: Base-Base interactions energy: -428.914 where: short stacking energy: -163.471 Base-Backbone interact. energy: -0.126 local terms energy: -157.243494 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -46.330 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.958 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -572.531079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.531079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.728706 (E_RNA) where: Base-Base interactions energy: -419.375 where: short stacking energy: -152.268 Base-Backbone interact. energy: -0.438 local terms energy: -152.915759 where: bonds (distance) C4'-P energy: -29.871 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -43.053 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: 4, replica: 10 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -542.581844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.581844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.312782 (E_RNA) where: Base-Base interactions energy: -392.469 where: short stacking energy: -146.147 Base-Backbone interact. energy: -0.994 local terms energy: -149.849897 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -35.233 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -43.339 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: 95 Temperature: 1.100000 Total energy: -528.950828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.950828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.269274 (E_RNA) where: Base-Base interactions energy: -396.627 where: short stacking energy: -146.612 Base-Backbone interact. energy: 0.486 local terms energy: -133.128001 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -40.992 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: 95 Temperature: 1.150000 Total energy: -490.093834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.093834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.380692 (E_RNA) where: Base-Base interactions energy: -377.070 where: short stacking energy: -133.603 Base-Backbone interact. energy: -0.825 local terms energy: -116.485395 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -35.972 Dist. restrs. and SS energy: 4.287 (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: 6 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -521.602404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.602404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.354365 (E_RNA) where: Base-Base interactions energy: -390.680 where: short stacking energy: -142.400 Base-Backbone interact. energy: -0.145 local terms energy: -131.528879 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -10.393 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -41.197 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: 2 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -458.047591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.047591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.496714 (E_RNA) where: Base-Base interactions energy: -351.419 where: short stacking energy: -127.922 Base-Backbone interact. energy: -0.334 local terms energy: -110.744099 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: -33.032 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: 9, replica: 5 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -428.563726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.563726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.545982 (E_RNA) where: Base-Base interactions energy: -335.193 where: short stacking energy: -113.644 Base-Backbone interact. energy: -1.620 local terms energy: -95.733556 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -9.953 tors. eta vs tors. theta energy: -23.571 Dist. restrs. and SS energy: 3.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -352.059101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.059101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.835231 (E_RNA) where: Base-Base interactions energy: -258.384 where: short stacking energy: -90.284 Base-Backbone interact. energy: -0.491 local terms energy: -105.960540 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -26.018 Dist. restrs. and SS energy: 12.776 (S_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: 96 Temperature: 0.900000 Total energy: -584.223753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.223753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.499291 (E_RNA) where: Base-Base interactions energy: -423.885 where: short stacking energy: -161.008 Base-Backbone interact. energy: -0.757 local terms energy: -159.857376 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -33.189 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -44.910 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -586.353535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.353535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.031995 (E_RNA) where: Base-Base interactions energy: -432.890 where: short stacking energy: -171.432 Base-Backbone interact. energy: -0.198 local terms energy: -154.792244 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.678 (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: 10 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -561.611793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.611793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.781356 (E_RNA) where: Base-Base interactions energy: -405.729 where: short stacking energy: -144.485 Base-Backbone interact. energy: -0.017 local terms energy: -156.034717 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -34.940 flat angles P-C4'-P energy: -28.521 tors. eta vs tors. theta energy: -42.720 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -559.900734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.900734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.961302 (E_RNA) where: Base-Base interactions energy: -419.498 where: short stacking energy: -157.803 Base-Backbone interact. energy: -0.317 local terms energy: -141.146783 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -45.191 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -529.967255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.967255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.863225 (E_RNA) where: Base-Base interactions energy: -402.136 where: short stacking energy: -150.220 Base-Backbone interact. energy: 0.595 local terms energy: -129.322253 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -12.895 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -39.895 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -511.937449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.937449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.623993 (E_RNA) where: Base-Base interactions energy: -372.430 where: short stacking energy: -136.853 Base-Backbone interact. energy: -0.748 local terms energy: -141.446627 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -34.811 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -37.979 Dist. restrs. and SS energy: 2.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -521.327158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.327158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.530508 (E_RNA) where: Base-Base interactions energy: -390.508 where: short stacking energy: -149.294 Base-Backbone interact. energy: 3.552 local terms energy: -137.575348 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -42.643 Dist. restrs. and SS energy: 3.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -479.118447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.118447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.192840 (E_RNA) where: Base-Base interactions energy: -355.895 where: short stacking energy: -127.442 Base-Backbone interact. energy: 1.697 local terms energy: -127.995234 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -32.693 Dist. restrs. and SS energy: 3.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -443.356468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.356468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.689746 (E_RNA) where: Base-Base interactions energy: -326.201 where: short stacking energy: -119.922 Base-Backbone interact. energy: -1.128 local terms energy: -120.360280 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -17.018 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -31.941 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: 7 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -308.240927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.240927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.179571 (E_RNA) where: Base-Base interactions energy: -238.627 where: short stacking energy: -75.183 Base-Backbone interact. energy: -0.293 local terms energy: -84.259427 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -15.474 flat angles C4'-P-C4' energy: -17.983 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -15.702 Dist. restrs. and SS energy: 14.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -585.146719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.146719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.264074 (E_RNA) where: Base-Base interactions energy: -430.562 where: short stacking energy: -162.841 Base-Backbone interact. energy: -0.983 local terms energy: -153.718782 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -46.039 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -581.666482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.666482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.906408 (E_RNA) where: Base-Base interactions energy: -423.783 where: short stacking energy: -166.391 Base-Backbone interact. energy: -0.002 local terms energy: -159.327876 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -554.432914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.432914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.925234 (E_RNA) where: Base-Base interactions energy: -400.926 where: short stacking energy: -151.963 Base-Backbone interact. energy: -0.274 local terms energy: -153.725677 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -43.395 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -550.665241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.665241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.995879 (E_RNA) where: Base-Base interactions energy: -412.061 where: short stacking energy: -149.152 Base-Backbone interact. energy: -0.129 local terms energy: -138.805463 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -46.115 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -541.086847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.086847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.764756 (E_RNA) where: Base-Base interactions energy: -390.429 where: short stacking energy: -150.009 Base-Backbone interact. energy: 1.083 local terms energy: -152.418367 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -39.370 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -531.261238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.261238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.240404 (E_RNA) where: Base-Base interactions energy: -399.120 where: short stacking energy: -145.986 Base-Backbone interact. energy: -0.461 local terms energy: -133.659869 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -36.646 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -497.793797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.793797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.602872 (E_RNA) where: Base-Base interactions energy: -362.749 where: short stacking energy: -136.729 Base-Backbone interact. energy: -1.099 local terms energy: -137.755484 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -36.623 Dist. restrs. and SS energy: 3.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -456.686237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.686237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.739103 (E_RNA) where: Base-Base interactions energy: -332.693 where: short stacking energy: -123.265 Base-Backbone interact. energy: 0.269 local terms energy: -130.314784 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -31.659 Dist. restrs. and SS energy: 6.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -456.935810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.935810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.513224 (E_RNA) where: Base-Base interactions energy: -352.985 where: short stacking energy: -116.217 Base-Backbone interact. energy: -0.546 local terms energy: -108.982405 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -32.231 Dist. restrs. and SS energy: 5.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -316.569716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.569716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.211820 (E_RNA) where: Base-Base interactions energy: -237.330 where: short stacking energy: -90.737 Base-Backbone interact. energy: 2.790 local terms energy: -99.672384 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -16.894 Dist. restrs. and SS energy: 17.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -597.399157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.399157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.891882 (E_RNA) where: Base-Base interactions energy: -439.568 where: short stacking energy: -171.681 Base-Backbone interact. energy: -0.157 local terms energy: -159.087960 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -584.024734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.024734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.210713 (E_RNA) where: Base-Base interactions energy: -430.194 where: short stacking energy: -160.552 Base-Backbone interact. energy: -0.410 local terms energy: -153.606674 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -44.630 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -549.610018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.610018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.904251 (E_RNA) where: Base-Base interactions energy: -408.914 where: short stacking energy: -146.902 Base-Backbone interact. energy: -0.249 local terms energy: -140.741141 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -39.160 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: 1 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -553.819501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.819501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.115077 (E_RNA) where: Base-Base interactions energy: -413.419 where: short stacking energy: -155.626 Base-Backbone interact. energy: -0.361 local terms energy: -140.334820 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -44.874 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: 6 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -530.897471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.897471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.432013 (E_RNA) where: Base-Base interactions energy: -393.299 where: short stacking energy: -140.973 Base-Backbone interact. energy: 1.076 local terms energy: -140.209494 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -38.727 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: 6, replica: 4 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -520.915983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.915983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.272503 (E_RNA) where: Base-Base interactions energy: -372.872 where: short stacking energy: -136.884 Base-Backbone interact. energy: 0.777 local terms energy: -151.178182 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -43.896 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -488.881095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.881095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.343574 (E_RNA) where: Base-Base interactions energy: -360.516 where: short stacking energy: -136.715 Base-Backbone interact. energy: 0.074 local terms energy: -130.901956 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -36.027 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -439.349474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.349474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.071237 (E_RNA) where: Base-Base interactions energy: -334.961 where: short stacking energy: -119.317 Base-Backbone interact. energy: 0.301 local terms energy: -110.411685 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -17.661 flat angles C4'-P-C4' energy: -22.002 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -31.878 Dist. restrs. and SS energy: 5.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -473.684833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.684833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.554862 (E_RNA) where: Base-Base interactions energy: -358.862 where: short stacking energy: -130.828 Base-Backbone interact. energy: 0.379 local terms energy: -117.072266 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -31.098 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -327.335940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.335940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.006822 (E_RNA) where: Base-Base interactions energy: -235.273 where: short stacking energy: -72.227 Base-Backbone interact. energy: -0.581 local terms energy: -107.152434 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -15.692 Dist. restrs. and SS energy: 15.671 (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: 99 Temperature: 0.900000 Total energy: -600.222499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.222499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.497920 (E_RNA) where: Base-Base interactions energy: -440.474 where: short stacking energy: -169.389 Base-Backbone interact. energy: -0.412 local terms energy: -159.611098 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -549.539217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.539217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.276128 (E_RNA) where: Base-Base interactions energy: -406.541 where: short stacking energy: -145.244 Base-Backbone interact. energy: -0.652 local terms energy: -143.083078 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -38.200 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: 3, replica: 8 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -566.871372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.871372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.989476 (E_RNA) where: Base-Base interactions energy: -416.342 where: short stacking energy: -156.703 Base-Backbone interact. energy: -0.291 local terms energy: -150.356444 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -46.944 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -561.704411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.704411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.954824 (E_RNA) where: Base-Base interactions energy: -409.340 where: short stacking energy: -157.169 Base-Backbone interact. energy: -0.168 local terms energy: -152.525131 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -48.441 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -550.164288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.164288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.890971 (E_RNA) where: Base-Base interactions energy: -408.018 where: short stacking energy: -152.308 Base-Backbone interact. energy: -0.994 local terms energy: -141.878836 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -39.654 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -498.054652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.054652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.309006 (E_RNA) where: Base-Base interactions energy: -371.519 where: short stacking energy: -141.317 Base-Backbone interact. energy: -1.099 local terms energy: -130.691350 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -37.461 Dist. restrs. and SS energy: 5.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -518.502947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.502947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.203392 (E_RNA) where: Base-Base interactions energy: -379.947 where: short stacking energy: -135.793 Base-Backbone interact. energy: -0.120 local terms energy: -139.136670 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -39.980 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: 8, replica: 2 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -464.318545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.318545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.450714 (E_RNA) where: Base-Base interactions energy: -349.530 where: short stacking energy: -123.957 Base-Backbone interact. energy: -0.711 local terms energy: -116.209553 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -18.814 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -31.663 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: 9, replica: 5 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -436.884537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.884537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.809049 (E_RNA) where: Base-Base interactions energy: -329.099 where: short stacking energy: -120.320 Base-Backbone interact. energy: 0.599 local terms energy: -110.309226 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -15.479 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -28.904 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -315.606305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.606305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.462573 (E_RNA) where: Base-Base interactions energy: -243.445 where: short stacking energy: -75.675 Base-Backbone interact. energy: 0.173 local terms energy: -88.190644 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -14.516 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -18.335 Dist. restrs. and SS energy: 15.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -603.894712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.894712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.345029 (E_RNA) where: Base-Base interactions energy: -446.840 where: short stacking energy: -176.775 Base-Backbone interact. energy: -0.002 local terms energy: -159.264763 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -48.210 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.762 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -562.880600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.880600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.527160 (E_RNA) where: Base-Base interactions energy: -409.884 where: short stacking energy: -147.966 Base-Backbone interact. energy: 1.527 local terms energy: -155.169887 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -43.396 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -566.422754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.422754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.750686 (E_RNA) where: Base-Base interactions energy: -414.821 where: short stacking energy: -162.110 Base-Backbone interact. energy: -0.202 local terms energy: -151.727454 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -46.368 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -562.671055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.671055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.886472 (E_RNA) where: Base-Base interactions energy: -413.740 where: short stacking energy: -155.127 Base-Backbone interact. energy: -0.963 local terms energy: -148.183298 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -46.256 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: 6 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -537.673856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.673856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.572209 (E_RNA) where: Base-Base interactions energy: -403.633 where: short stacking energy: -144.741 Base-Backbone interact. energy: 1.281 local terms energy: -136.220397 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -39.299 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: 9 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -498.066056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.066056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.487738 (E_RNA) where: Base-Base interactions energy: -363.136 where: short stacking energy: -133.246 Base-Backbone interact. energy: -1.077 local terms energy: -140.275500 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -35.383 Dist. restrs. and SS energy: 6.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -492.621841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.621841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.900061 (E_RNA) where: Base-Base interactions energy: -366.187 where: short stacking energy: -140.425 Base-Backbone interact. energy: -2.161 local terms energy: -125.552336 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -15.549 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -37.593 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -471.356184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.356184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.545486 (E_RNA) where: Base-Base interactions energy: -347.139 where: short stacking energy: -119.623 Base-Backbone interact. energy: -0.069 local terms energy: -127.337422 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -20.784 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -27.489 Dist. restrs. and SS energy: 3.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -434.289354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.289354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.066098 (E_RNA) where: Base-Base interactions energy: -313.946 where: short stacking energy: -113.663 Base-Backbone interact. energy: 0.030 local terms energy: -124.150281 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -18.014 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -32.665 Dist. restrs. and SS energy: 3.777 (S_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: 100 Temperature: 1.350000 Total energy: -340.003165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.003165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.652570 (E_RNA) where: Base-Base interactions energy: -250.273 where: short stacking energy: -80.009 Base-Backbone interact. energy: -0.532 local terms energy: -99.847946 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -8.989 tors. eta vs tors. theta energy: -22.439 Dist. restrs. and SS energy: 10.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -595.156801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.156801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.624398 (E_RNA) where: Base-Base interactions energy: -438.038 where: short stacking energy: -168.272 Base-Backbone interact. energy: -0.041 local terms energy: -157.545822 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -47.912 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: 2, replica: 10 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -561.835766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.835766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.150450 (E_RNA) where: Base-Base interactions energy: -409.594 where: short stacking energy: -151.709 Base-Backbone interact. energy: -0.185 local terms energy: -152.371958 where: bonds (distance) C4'-P energy: -28.009 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -39.869 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: 1 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -562.271943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.271943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.803216 (E_RNA) where: Base-Base interactions energy: -426.135 where: short stacking energy: -157.128 Base-Backbone interact. energy: 0.360 local terms energy: -137.028611 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -45.983 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: 4, replica: 6 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -538.868499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.868499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.998171 (E_RNA) where: Base-Base interactions energy: -401.996 where: short stacking energy: -144.553 Base-Backbone interact. energy: 0.352 local terms energy: -137.354156 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -38.988 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: 101 Temperature: 1.100000 Total energy: -550.266576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.266576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.414584 (E_RNA) where: Base-Base interactions energy: -396.646 where: short stacking energy: -151.671 Base-Backbone interact. energy: -0.642 local terms energy: -153.126389 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -31.740 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -42.678 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -505.552642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.552642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.742792 (E_RNA) where: Base-Base interactions energy: -374.370 where: short stacking energy: -141.005 Base-Backbone interact. energy: 3.988 local terms energy: -137.360570 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -38.201 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -498.785269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.785269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.266712 (E_RNA) where: Base-Base interactions energy: -363.401 where: short stacking energy: -138.833 Base-Backbone interact. energy: -0.489 local terms energy: -141.377102 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -37.602 Dist. restrs. and SS energy: 6.481 (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: 101 Temperature: 1.250000 Total energy: -460.753395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.753395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.031600 (E_RNA) where: Base-Base interactions energy: -342.151 where: short stacking energy: -112.087 Base-Backbone interact. energy: 2.271 local terms energy: -123.151841 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -33.707 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -27.935 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -444.064855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.064855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.868868 (E_RNA) where: Base-Base interactions energy: -326.775 where: short stacking energy: -119.096 Base-Backbone interact. energy: -0.577 local terms energy: -121.517296 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -26.673 Dist. restrs. and SS energy: 4.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -317.795519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.795519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.150518 (E_RNA) where: Base-Base interactions energy: -227.304 where: short stacking energy: -81.778 Base-Backbone interact. energy: 1.335 local terms energy: -101.181694 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: -24.336 Dist. restrs. and SS energy: 9.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -590.573766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.573766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.061508 (E_RNA) where: Base-Base interactions energy: -429.625 where: short stacking energy: -161.495 Base-Backbone interact. energy: -0.042 local terms energy: -161.916440 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -561.086781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.086781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.808447 (E_RNA) where: Base-Base interactions energy: -403.010 where: short stacking energy: -148.772 Base-Backbone interact. energy: -0.774 local terms energy: -158.024227 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -42.192 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: 3, replica: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -563.786417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.786417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.498080 (E_RNA) where: Base-Base interactions energy: -411.375 where: short stacking energy: -156.953 Base-Backbone interact. energy: -0.069 local terms energy: -153.054050 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -45.378 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: 4, replica: 6 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -533.935914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.935914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.655500 (E_RNA) where: Base-Base interactions energy: -393.625 where: short stacking energy: -138.815 Base-Backbone interact. energy: -0.249 local terms energy: -140.780864 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -38.891 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: 5, replica: 8 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -549.555333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.555333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.062284 (E_RNA) where: Base-Base interactions energy: -406.875 where: short stacking energy: -151.889 Base-Backbone interact. energy: -0.822 local terms energy: -142.365524 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -43.157 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: 6, replica: 4 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -512.298026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.298026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.018563 (E_RNA) where: Base-Base interactions energy: -374.890 where: short stacking energy: -130.093 Base-Backbone interact. energy: -1.166 local terms energy: -138.962151 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -39.104 Dist. restrs. and SS energy: 2.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -473.152055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.152055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.412271 (E_RNA) where: Base-Base interactions energy: -364.737 where: short stacking energy: -132.332 Base-Backbone interact. energy: 1.257 local terms energy: -113.932538 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -28.123 Dist. restrs. and SS energy: 4.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -476.296162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.296162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.844975 (E_RNA) where: Base-Base interactions energy: -364.297 where: short stacking energy: -133.558 Base-Backbone interact. energy: -1.477 local terms energy: -117.071529 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -21.535 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -32.139 Dist. restrs. and SS energy: 6.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -484.175395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.175395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.504155 (E_RNA) where: Base-Base interactions energy: -360.211 where: short stacking energy: -129.717 Base-Backbone interact. energy: -0.192 local terms energy: -125.101391 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -29.256 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: 10, replica: 7 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -315.450247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.450247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.268732 (E_RNA) where: Base-Base interactions energy: -227.286 where: short stacking energy: -86.213 Base-Backbone interact. energy: -0.866 local terms energy: -109.117150 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -21.068 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -23.615 Dist. restrs. and SS energy: 21.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -598.050848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.050848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.204214 (E_RNA) where: Base-Base interactions energy: -434.201 where: short stacking energy: -164.256 Base-Backbone interact. energy: -0.007 local terms energy: -164.542884 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -571.863101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.863101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.118862 (E_RNA) where: Base-Base interactions energy: -418.582 where: short stacking energy: -154.126 Base-Backbone interact. energy: -0.066 local terms energy: -153.470756 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -44.521 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: 10 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -548.552929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.552929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.313875 (E_RNA) where: Base-Base interactions energy: -403.685 where: short stacking energy: -152.514 Base-Backbone interact. energy: -0.369 local terms energy: -145.259125 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -41.458 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: 4, replica: 8 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -546.424977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.424977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.627287 (E_RNA) where: Base-Base interactions energy: -406.903 where: short stacking energy: -149.645 Base-Backbone interact. energy: -0.713 local terms energy: -139.010525 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -44.189 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -538.561182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.561182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.458406 (E_RNA) where: Base-Base interactions energy: -394.362 where: short stacking energy: -143.339 Base-Backbone interact. energy: -0.165 local terms energy: -144.931136 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -39.247 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -511.847222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.847222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.555290 (E_RNA) where: Base-Base interactions energy: -377.915 where: short stacking energy: -139.832 Base-Backbone interact. energy: 0.071 local terms energy: -139.711091 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -38.384 Dist. restrs. and SS energy: 5.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -486.528473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.528473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.411729 (E_RNA) where: Base-Base interactions energy: -383.356 where: short stacking energy: -139.849 Base-Backbone interact. energy: -0.053 local terms energy: -108.002349 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -9.315 tors. eta vs tors. theta energy: -32.230 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: 8, replica: 9 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -484.083111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.083111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.910463 (E_RNA) where: Base-Base interactions energy: -377.976 where: short stacking energy: -136.914 Base-Backbone interact. energy: 2.331 local terms energy: -120.265660 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -17.937 flat angles C4'-P-C4' energy: -19.313 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -37.357 Dist. restrs. and SS energy: 11.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -481.711755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.711755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.300720 (E_RNA) where: Base-Base interactions energy: -358.740 where: short stacking energy: -122.742 Base-Backbone interact. energy: -0.118 local terms energy: -125.442382 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -32.883 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -313.352717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.352717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.604752 (E_RNA) where: Base-Base interactions energy: -215.970 where: short stacking energy: -63.803 Base-Backbone interact. energy: 0.612 local terms energy: -109.247013 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -18.961 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -20.571 Dist. restrs. and SS energy: 11.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -597.590435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.590435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.840349 (E_RNA) where: Base-Base interactions energy: -433.574 where: short stacking energy: -162.782 Base-Backbone interact. energy: -0.002 local terms energy: -164.556211 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -565.661123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.661123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.196208 (E_RNA) where: Base-Base interactions energy: -407.457 where: short stacking energy: -154.995 Base-Backbone interact. energy: -0.487 local terms energy: -158.252939 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -31.697 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -45.484 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: 8 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -565.282582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.282582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.592781 (E_RNA) where: Base-Base interactions energy: -413.295 where: short stacking energy: -155.413 Base-Backbone interact. energy: -0.538 local terms energy: -151.759931 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -46.660 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: 10 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -554.964821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.964821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.495015 (E_RNA) where: Base-Base interactions energy: -419.308 where: short stacking energy: -160.446 Base-Backbone interact. energy: 2.608 local terms energy: -138.794970 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -42.286 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: 5, replica: 4 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -537.132662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.132662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.800962 (E_RNA) where: Base-Base interactions energy: -388.258 where: short stacking energy: -141.227 Base-Backbone interact. energy: 1.670 local terms energy: -151.213673 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -38.458 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -534.860757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.860757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.352985 (E_RNA) where: Base-Base interactions energy: -400.607 where: short stacking energy: -150.388 Base-Backbone interact. energy: 7.841 local terms energy: -142.587593 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -40.986 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -482.189362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.189362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.486147 (E_RNA) where: Base-Base interactions energy: -364.313 where: short stacking energy: -135.270 Base-Backbone interact. energy: -1.420 local terms energy: -121.752661 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -36.510 Dist. restrs. and SS energy: 5.297 (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: 104 Temperature: 1.250000 Total energy: -460.930747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.930747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.071284 (E_RNA) where: Base-Base interactions energy: -341.665 where: short stacking energy: -127.141 Base-Backbone interact. energy: -1.398 local terms energy: -123.008685 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -27.523 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: 9, replica: 2 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -471.416769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.416769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.832248 (E_RNA) where: Base-Base interactions energy: -360.011 where: short stacking energy: -123.636 Base-Backbone interact. energy: 5.276 local terms energy: -118.097889 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -11.000 tors. eta vs tors. theta energy: -28.561 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: 10, replica: 7 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -320.884292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.884292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.132595 (E_RNA) where: Base-Base interactions energy: -238.629 where: short stacking energy: -74.426 Base-Backbone interact. energy: -0.636 local terms energy: -101.866869 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -13.571 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -18.660 Dist. restrs. and SS energy: 20.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -599.005552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.005552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.222060 (E_RNA) where: Base-Base interactions energy: -435.725 where: short stacking energy: -167.340 Base-Backbone interact. energy: -0.056 local terms energy: -163.440982 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -35.281 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -51.639 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -565.450575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.450575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.907017 (E_RNA) where: Base-Base interactions energy: -410.578 where: short stacking energy: -148.839 Base-Backbone interact. energy: -0.245 local terms energy: -155.083733 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -45.165 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: 3, replica: 1 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -563.584058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.584058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.879250 (E_RNA) where: Base-Base interactions energy: -410.357 where: short stacking energy: -159.461 Base-Backbone interact. energy: -0.241 local terms energy: -153.281050 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -45.591 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -544.549925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.549925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.022158 (E_RNA) where: Base-Base interactions energy: -395.450 where: short stacking energy: -146.230 Base-Backbone interact. energy: -0.360 local terms energy: -149.212914 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -38.276 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: 10 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -544.175272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.175272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.461079 (E_RNA) where: Base-Base interactions energy: -401.921 where: short stacking energy: -143.867 Base-Backbone interact. energy: 2.186 local terms energy: -144.726539 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -41.492 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: 6, replica: 6 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -516.029323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.029323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.157820 (E_RNA) where: Base-Base interactions energy: -382.686 where: short stacking energy: -144.048 Base-Backbone interact. energy: -1.572 local terms energy: -135.900336 where: bonds (distance) C4'-P energy: -17.102 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -39.945 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: 7, replica: 9 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -487.161454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.161454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.496057 (E_RNA) where: Base-Base interactions energy: -356.320 where: short stacking energy: -135.526 Base-Backbone interact. energy: -1.389 local terms energy: -133.787063 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -38.246 Dist. restrs. and SS energy: 4.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -481.346397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.346397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.802238 (E_RNA) where: Base-Base interactions energy: -358.107 where: short stacking energy: -119.243 Base-Backbone interact. energy: 2.555 local terms energy: -127.250344 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -31.334 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -453.199070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.199070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.099994 (E_RNA) where: Base-Base interactions energy: -347.921 where: short stacking energy: -128.215 Base-Backbone interact. energy: 0.729 local terms energy: -109.907945 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -26.866 Dist. restrs. and SS energy: 3.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -331.123660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.123660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.673996 (E_RNA) where: Base-Base interactions energy: -253.461 where: short stacking energy: -82.780 Base-Backbone interact. energy: -1.659 local terms energy: -90.553246 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -10.953 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -24.873 Dist. restrs. and SS energy: 14.550 (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: 3 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -593.332153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.332153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.760493 (E_RNA) where: Base-Base interactions energy: -436.888 where: short stacking energy: -168.000 Base-Backbone interact. energy: -0.239 local terms energy: -156.633380 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -49.789 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -572.939707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.939707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.481244 (E_RNA) where: Base-Base interactions energy: -424.660 where: short stacking energy: -154.587 Base-Backbone interact. energy: -1.071 local terms energy: -147.969194 where: bonds (distance) C4'-P energy: -33.073 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -43.219 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -547.141418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.141418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.571286 (E_RNA) where: Base-Base interactions energy: -396.176 where: short stacking energy: -141.226 Base-Backbone interact. energy: -0.819 local terms energy: -150.576870 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -39.784 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: 4, replica: 1 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -551.417614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.417614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.071285 (E_RNA) where: Base-Base interactions energy: -405.559 where: short stacking energy: -153.550 Base-Backbone interact. energy: -0.124 local terms energy: -146.388445 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -530.907547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.907547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.717928 (E_RNA) where: Base-Base interactions energy: -392.505 where: short stacking energy: -149.150 Base-Backbone interact. energy: 6.889 local terms energy: -149.102269 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -42.111 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: 6, replica: 10 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -531.772921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.772921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.242787 (E_RNA) where: Base-Base interactions energy: -386.852 where: short stacking energy: -139.430 Base-Backbone interact. energy: -0.503 local terms energy: -145.887446 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -41.886 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -484.389775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.389775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.402905 (E_RNA) where: Base-Base interactions energy: -365.540 where: short stacking energy: -121.543 Base-Backbone interact. energy: -0.167 local terms energy: -119.696308 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -32.963 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -487.291598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.291598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.234830 (E_RNA) where: Base-Base interactions energy: -361.367 where: short stacking energy: -132.751 Base-Backbone interact. energy: -0.927 local terms energy: -127.941602 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -35.974 Dist. restrs. and SS energy: 2.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -454.067426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.067426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.067463 (E_RNA) where: Base-Base interactions energy: -345.896 where: short stacking energy: -117.311 Base-Backbone interact. energy: -0.560 local terms energy: -117.611269 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -27.552 Dist. restrs. and SS energy: 10.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -344.858200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.858200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.472653 (E_RNA) where: Base-Base interactions energy: -251.648 where: short stacking energy: -88.871 Base-Backbone interact. energy: -0.610 local terms energy: -111.214894 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -23.317 Dist. restrs. and SS energy: 18.614 (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: 107 Temperature: 0.900000 Total energy: -597.637535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.637535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.831731 (E_RNA) where: Base-Base interactions energy: -438.180 where: short stacking energy: -170.279 Base-Backbone interact. energy: -0.005 local terms energy: -159.891494 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -569.621737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.621737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.417296 (E_RNA) where: Base-Base interactions energy: -406.301 where: short stacking energy: -152.454 Base-Backbone interact. energy: -0.307 local terms energy: -164.756551 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -44.201 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -553.821159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.821159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.617506 (E_RNA) where: Base-Base interactions energy: -407.547 where: short stacking energy: -147.593 Base-Backbone interact. energy: 1.793 local terms energy: -148.863804 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -38.335 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -555.713283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.713283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.070054 (E_RNA) where: Base-Base interactions energy: -411.928 where: short stacking energy: -152.763 Base-Backbone interact. energy: -0.204 local terms energy: -143.937552 where: bonds (distance) C4'-P energy: -30.744 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -43.924 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: 6 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -535.463331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.463331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.672509 (E_RNA) where: Base-Base interactions energy: -389.236 where: short stacking energy: -144.705 Base-Backbone interact. energy: -0.709 local terms energy: -149.727330 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -43.454 Dist. restrs. and SS energy: 4.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -526.523268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.523268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.734619 (E_RNA) where: Base-Base interactions energy: -381.138 where: short stacking energy: -138.724 Base-Backbone interact. energy: 0.869 local terms energy: -150.465675 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -40.745 Dist. restrs. and SS energy: 4.211 (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: 2 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -486.508768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.508768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.840612 (E_RNA) where: Base-Base interactions energy: -360.241 where: short stacking energy: -136.226 Base-Backbone interact. energy: 5.058 local terms energy: -134.657384 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -30.246 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: 8, replica: 5 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -445.116857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.116857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.397030 (E_RNA) where: Base-Base interactions energy: -348.214 where: short stacking energy: -118.184 Base-Backbone interact. energy: 0.857 local terms energy: -105.040574 where: bonds (distance) C4'-P energy: -14.844 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -21.935 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -20.884 Dist. restrs. and SS energy: 7.280 (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: 9 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -462.666807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.666807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.004951 (E_RNA) where: Base-Base interactions energy: -352.423 where: short stacking energy: -131.707 Base-Backbone interact. energy: 2.846 local terms energy: -122.428359 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -7.701 tors. eta vs tors. theta energy: -37.156 Dist. restrs. and SS energy: 9.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -342.593642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.593642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.075033 (E_RNA) where: Base-Base interactions energy: -242.996 where: short stacking energy: -85.062 Base-Backbone interact. energy: -1.972 local terms energy: -111.107499 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -19.791 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -22.139 Dist. restrs. and SS energy: 13.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -598.760208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.760208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.041239 (E_RNA) where: Base-Base interactions energy: -434.256 where: short stacking energy: -170.193 Base-Backbone interact. energy: -0.415 local terms energy: -164.370158 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -34.682 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -49.769 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: 8 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -575.495659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.495659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.048125 (E_RNA) where: Base-Base interactions energy: -424.129 where: short stacking energy: -158.547 Base-Backbone interact. energy: -0.429 local terms energy: -151.490322 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -44.947 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: 3, replica: 1 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -557.124473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.124473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.284695 (E_RNA) where: Base-Base interactions energy: -410.211 where: short stacking energy: -151.480 Base-Backbone interact. energy: -0.039 local terms energy: -147.034713 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -44.152 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -530.486327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.486327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.269224 (E_RNA) where: Base-Base interactions energy: -388.705 where: short stacking energy: -143.840 Base-Backbone interact. energy: -0.875 local terms energy: -142.689574 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -35.716 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -35.634 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -537.897606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.897606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.540846 (E_RNA) where: Base-Base interactions energy: -395.646 where: short stacking energy: -143.830 Base-Backbone interact. energy: -1.049 local terms energy: -141.846410 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -38.542 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -525.455207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.455207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.444735 (E_RNA) where: Base-Base interactions energy: -376.579 where: short stacking energy: -142.992 Base-Backbone interact. energy: -0.508 local terms energy: -152.358159 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -41.873 Dist. restrs. and SS energy: 3.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -483.341554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.341554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.955336 (E_RNA) where: Base-Base interactions energy: -362.019 where: short stacking energy: -130.527 Base-Backbone interact. energy: 0.497 local terms energy: -125.432773 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -32.711 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: 5 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -471.418122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.418122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.921208 (E_RNA) where: Base-Base interactions energy: -353.311 where: short stacking energy: -127.107 Base-Backbone interact. energy: -0.020 local terms energy: -123.590319 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -34.680 Dist. restrs. and SS energy: 5.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -484.305252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.305252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.079350 (E_RNA) where: Base-Base interactions energy: -372.499 where: short stacking energy: -146.923 Base-Backbone interact. energy: -0.632 local terms energy: -119.948967 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -41.410 Dist. restrs. and SS energy: 8.774 (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: 7 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -351.226515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.226515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.382179 (E_RNA) where: Base-Base interactions energy: -256.348 where: short stacking energy: -88.191 Base-Backbone interact. energy: 2.606 local terms energy: -111.639625 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -9.865 tors. eta vs tors. theta energy: -23.407 Dist. restrs. and SS energy: 14.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -600.298137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.298137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.368811 (E_RNA) where: Base-Base interactions energy: -444.712 where: short stacking energy: -171.820 Base-Backbone interact. energy: -0.001 local terms energy: -155.960245 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -567.624889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.624889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.697918 (E_RNA) where: Base-Base interactions energy: -417.313 where: short stacking energy: -155.863 Base-Backbone interact. energy: -0.157 local terms energy: -150.227131 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -43.739 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -574.558673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.558673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.855570 (E_RNA) where: Base-Base interactions energy: -413.989 where: short stacking energy: -156.263 Base-Backbone interact. energy: -0.382 local terms energy: -160.484096 where: bonds (distance) C4'-P energy: -31.198 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -44.677 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -531.524909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.524909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.296988 (E_RNA) where: Base-Base interactions energy: -394.726 where: short stacking energy: -147.237 Base-Backbone interact. energy: -0.478 local terms energy: -137.093254 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -37.517 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: 5, replica: 6 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -534.160210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.160210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.723055 (E_RNA) where: Base-Base interactions energy: -399.404 where: short stacking energy: -150.140 Base-Backbone interact. energy: 3.685 local terms energy: -141.004191 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -38.927 Dist. restrs. and SS energy: 2.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -518.298355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.298355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.420695 (E_RNA) where: Base-Base interactions energy: -380.552 where: short stacking energy: -139.139 Base-Backbone interact. energy: 2.527 local terms energy: -143.395177 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -38.747 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: 7, replica: 2 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -509.337571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.337571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.421352 (E_RNA) where: Base-Base interactions energy: -375.659 where: short stacking energy: -139.956 Base-Backbone interact. energy: 0.767 local terms energy: -136.528612 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -38.493 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -504.917293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.917293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.366389 (E_RNA) where: Base-Base interactions energy: -377.620 where: short stacking energy: -135.835 Base-Backbone interact. energy: -0.232 local terms energy: -128.514105 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -38.409 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -462.475827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.475827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.989246 (E_RNA) where: Base-Base interactions energy: -356.616 where: short stacking energy: -139.124 Base-Backbone interact. energy: -0.020 local terms energy: -108.353215 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -19.767 flat angles C4'-P-C4' energy: -19.801 flat angles P-C4'-P energy: -9.800 tors. eta vs tors. theta energy: -37.347 Dist. restrs. and SS energy: 2.513 (S_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: 109 Temperature: 1.350000 Total energy: -336.135033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.135033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.292983 (E_RNA) where: Base-Base interactions energy: -246.868 where: short stacking energy: -85.853 Base-Backbone interact. energy: 0.824 local terms energy: -108.249119 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -7.346 tors. eta vs tors. theta energy: -20.734 Dist. restrs. and SS energy: 18.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -593.282431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.282431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.596034 (E_RNA) where: Base-Base interactions energy: -435.653 where: short stacking energy: -169.752 Base-Backbone interact. energy: -0.001 local terms energy: -157.941652 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -48.857 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: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -562.680766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.680766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.910046 (E_RNA) where: Base-Base interactions energy: -422.330 where: short stacking energy: -152.493 Base-Backbone interact. energy: -0.226 local terms energy: -140.354082 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -43.340 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: 8 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -573.200275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.200275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.667066 (E_RNA) where: Base-Base interactions energy: -419.442 where: short stacking energy: -156.896 Base-Backbone interact. energy: -0.531 local terms energy: -153.693876 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -46.202 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: 4 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -549.857137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.857137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.425188 (E_RNA) where: Base-Base interactions energy: -404.772 where: short stacking energy: -157.081 Base-Backbone interact. energy: 0.149 local terms energy: -145.801947 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -41.356 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: 6 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -539.272912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.272912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.385896 (E_RNA) where: Base-Base interactions energy: -393.580 where: short stacking energy: -141.884 Base-Backbone interact. energy: -2.596 local terms energy: -144.209296 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -40.863 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -515.176572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.176572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.581679 (E_RNA) where: Base-Base interactions energy: -385.777 where: short stacking energy: -139.863 Base-Backbone interact. energy: 0.835 local terms energy: -131.639655 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -40.811 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: 7, replica: 2 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -522.137943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.137943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.033339 (E_RNA) where: Base-Base interactions energy: -388.737 where: short stacking energy: -143.733 Base-Backbone interact. energy: 2.632 local terms energy: -137.928495 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -39.826 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -497.551776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.551776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.910545 (E_RNA) where: Base-Base interactions energy: -372.129 where: short stacking energy: -139.706 Base-Backbone interact. energy: -0.888 local terms energy: -131.893320 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -40.065 Dist. restrs. and SS energy: 7.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -493.241187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.241187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.010176 (E_RNA) where: Base-Base interactions energy: -377.011 where: short stacking energy: -134.892 Base-Backbone interact. energy: -0.652 local terms energy: -121.347447 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -35.471 Dist. restrs. and SS energy: 5.769 (S_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: 110 Temperature: 1.350000 Total energy: -351.197782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.197782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.457792 (E_RNA) where: Base-Base interactions energy: -259.832 where: short stacking energy: -87.756 Base-Backbone interact. energy: 0.496 local terms energy: -105.122486 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -20.168 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -23.556 Dist. restrs. and SS energy: 13.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -599.716525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.716525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.174081 (E_RNA) where: Base-Base interactions energy: -437.380 where: short stacking energy: -169.824 Base-Backbone interact. energy: -0.001 local terms energy: -162.793253 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -51.000 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: 2, replica: 8 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -572.820545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.820545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.640445 (E_RNA) where: Base-Base interactions energy: -418.917 where: short stacking energy: -160.758 Base-Backbone interact. energy: -0.355 local terms energy: -154.368677 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -47.392 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -561.926043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.926043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.014770 (E_RNA) where: Base-Base interactions energy: -411.403 where: short stacking energy: -153.530 Base-Backbone interact. energy: -0.028 local terms energy: -150.584150 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -45.785 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -560.098613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.098613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.368035 (E_RNA) where: Base-Base interactions energy: -411.070 where: short stacking energy: -149.121 Base-Backbone interact. energy: 2.225 local terms energy: -151.523030 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -41.749 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: 6 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -540.139571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.139571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.346252 (E_RNA) where: Base-Base interactions energy: -395.635 where: short stacking energy: -150.406 Base-Backbone interact. energy: -2.114 local terms energy: -144.597474 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -42.703 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: 6, replica: 2 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -521.673725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.673725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.525945 (E_RNA) where: Base-Base interactions energy: -375.959 where: short stacking energy: -144.432 Base-Backbone interact. energy: 0.236 local terms energy: -149.803673 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -39.320 Dist. restrs. and SS energy: 3.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -517.090031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.090031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.555996 (E_RNA) where: Base-Base interactions energy: -369.380 where: short stacking energy: -133.059 Base-Backbone interact. energy: -1.322 local terms energy: -147.854071 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -40.094 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: 8, replica: 5 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -484.997784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.997784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.225104 (E_RNA) where: Base-Base interactions energy: -364.804 where: short stacking energy: -136.154 Base-Backbone interact. energy: 1.021 local terms energy: -125.442350 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -40.215 Dist. restrs. and SS energy: 4.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -490.218338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.218338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.692516 (E_RNA) where: Base-Base interactions energy: -363.674 where: short stacking energy: -134.910 Base-Backbone interact. energy: -0.517 local terms energy: -128.501953 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -16.941 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -39.241 Dist. restrs. and SS energy: 2.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -305.609887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.609887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.276303 (E_RNA) where: Base-Base interactions energy: -240.808 where: short stacking energy: -95.541 Base-Backbone interact. energy: 0.107 local terms energy: -82.574844 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -18.743 flat angles P-C4'-P energy: -4.392 tors. eta vs tors. theta energy: -22.623 Dist. restrs. and SS energy: 17.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -602.884092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.884092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.185513 (E_RNA) where: Base-Base interactions energy: -445.492 where: short stacking energy: -175.519 Base-Backbone interact. energy: -0.412 local terms energy: -157.281105 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -572.123199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.123199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.751970 (E_RNA) where: Base-Base interactions energy: -417.983 where: short stacking energy: -156.135 Base-Backbone interact. energy: -0.652 local terms energy: -154.116713 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -46.041 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -560.646122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.646122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.232202 (E_RNA) where: Base-Base interactions energy: -408.776 where: short stacking energy: -150.437 Base-Backbone interact. energy: -0.014 local terms energy: -152.442431 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -44.642 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -545.329182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.329182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.783865 (E_RNA) where: Base-Base interactions energy: -404.987 where: short stacking energy: -145.602 Base-Backbone interact. energy: -0.109 local terms energy: -140.688072 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -40.904 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: 2 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -531.516420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.516420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.347244 (E_RNA) where: Base-Base interactions energy: -395.444 where: short stacking energy: -146.824 Base-Backbone interact. energy: -0.002 local terms energy: -138.901246 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -37.772 Dist. restrs. and SS energy: 2.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -534.616885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.616885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.311187 (E_RNA) where: Base-Base interactions energy: -382.287 where: short stacking energy: -144.734 Base-Backbone interact. energy: -1.177 local terms energy: -152.846432 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -40.535 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -506.256393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.256393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.841307 (E_RNA) where: Base-Base interactions energy: -390.571 where: short stacking energy: -146.424 Base-Backbone interact. energy: -0.631 local terms energy: -117.639239 where: bonds (distance) C4'-P energy: -11.533 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -40.365 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -490.384107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.384107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.918906 (E_RNA) where: Base-Base interactions energy: -368.567 where: short stacking energy: -131.354 Base-Backbone interact. energy: 0.328 local terms energy: -123.680546 where: bonds (distance) C4'-P energy: -12.596 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -35.514 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: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -484.408913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.408913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.312974 (E_RNA) where: Base-Base interactions energy: -359.743 where: short stacking energy: -136.087 Base-Backbone interact. energy: -1.122 local terms energy: -131.193490 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -39.560 Dist. restrs. and SS energy: 6.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -344.272429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.272429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.827677 (E_RNA) where: Base-Base interactions energy: -236.678 where: short stacking energy: -75.265 Base-Backbone interact. energy: -1.876 local terms energy: -116.273444 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -17.886 Dist. restrs. and SS energy: 10.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -593.583590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.583590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.940648 (E_RNA) where: Base-Base interactions energy: -432.068 where: short stacking energy: -166.166 Base-Backbone interact. energy: -0.292 local terms energy: -161.580910 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -49.865 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: 2, replica: 8 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -579.804787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.804787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.210456 (E_RNA) where: Base-Base interactions energy: -423.581 where: short stacking energy: -152.529 Base-Backbone interact. energy: -0.139 local terms energy: -156.490196 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -42.916 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: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -548.477704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.477704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.227654 (E_RNA) where: Base-Base interactions energy: -406.281 where: short stacking energy: -151.272 Base-Backbone interact. energy: -0.102 local terms energy: -142.844302 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -43.472 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -546.539656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.539656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.811096 (E_RNA) where: Base-Base interactions energy: -402.706 where: short stacking energy: -149.601 Base-Backbone interact. energy: -0.106 local terms energy: -143.999292 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -41.006 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: 4 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -533.184165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.184165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.960461 (E_RNA) where: Base-Base interactions energy: -397.383 where: short stacking energy: -148.194 Base-Backbone interact. energy: 0.076 local terms energy: -136.653471 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -41.876 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -516.617698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.617698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.793211 (E_RNA) where: Base-Base interactions energy: -392.724 where: short stacking energy: -145.371 Base-Backbone interact. energy: 0.011 local terms energy: -126.080266 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -38.706 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: 6 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -513.570185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.570185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.854061 (E_RNA) where: Base-Base interactions energy: -376.993 where: short stacking energy: -146.185 Base-Backbone interact. energy: 5.559 local terms energy: -143.419914 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -40.804 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -497.219333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.219333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.980313 (E_RNA) where: Base-Base interactions energy: -368.434 where: short stacking energy: -136.358 Base-Backbone interact. energy: 2.356 local terms energy: -132.902438 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -40.038 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -488.471403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.471403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.691460 (E_RNA) where: Base-Base interactions energy: -365.773 where: short stacking energy: -141.610 Base-Backbone interact. energy: 0.523 local terms energy: -127.441592 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -41.442 Dist. restrs. and SS energy: 4.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -315.385609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.385609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.115580 (E_RNA) where: Base-Base interactions energy: -242.357 where: short stacking energy: -85.132 Base-Backbone interact. energy: -0.196 local terms energy: -91.563303 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -15.892 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -21.299 Dist. restrs. and SS energy: 18.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -601.335513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.335513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.572766 (E_RNA) where: Base-Base interactions energy: -432.084 where: short stacking energy: -164.957 Base-Backbone interact. energy: -0.009 local terms energy: -169.479253 where: bonds (distance) C4'-P energy: -33.980 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -50.007 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: 114 Temperature: 0.950000 Total energy: -582.368647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.368647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.572823 (E_RNA) where: Base-Base interactions energy: -423.411 where: short stacking energy: -159.296 Base-Backbone interact. energy: -0.138 local terms energy: -159.022974 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -46.559 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -557.073559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.073559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.810769 (E_RNA) where: Base-Base interactions energy: -403.236 where: short stacking energy: -152.381 Base-Backbone interact. energy: -0.158 local terms energy: -154.416283 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -43.390 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -539.698112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.698112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.630685 (E_RNA) where: Base-Base interactions energy: -400.561 where: short stacking energy: -145.951 Base-Backbone interact. energy: -0.040 local terms energy: -142.029623 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -42.806 Dist. restrs. and SS energy: 2.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -524.899707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.899707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.440556 (E_RNA) where: Base-Base interactions energy: -395.226 where: short stacking energy: -144.205 Base-Backbone interact. energy: 1.816 local terms energy: -132.030730 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -37.793 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: 114 Temperature: 1.150000 Total energy: -510.252161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.252161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.766179 (E_RNA) where: Base-Base interactions energy: -381.327 where: short stacking energy: -131.566 Base-Backbone interact. energy: -0.355 local terms energy: -129.083649 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -36.322 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -511.836557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.836557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.754737 (E_RNA) where: Base-Base interactions energy: -382.961 where: short stacking energy: -139.411 Base-Backbone interact. energy: 2.170 local terms energy: -132.963290 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -41.927 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -501.894926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.894926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.933380 (E_RNA) where: Base-Base interactions energy: -358.541 where: short stacking energy: -136.125 Base-Backbone interact. energy: 0.157 local terms energy: -147.548840 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -40.981 Dist. restrs. and SS energy: 4.038 (S_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: 114 Temperature: 1.300000 Total energy: -488.922233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.922233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.084655 (E_RNA) where: Base-Base interactions energy: -368.073 where: short stacking energy: -135.126 Base-Backbone interact. energy: -0.346 local terms energy: -123.220176 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -13.693 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -40.502 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -300.934539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.934539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.932099 (E_RNA) where: Base-Base interactions energy: -209.916 where: short stacking energy: -80.175 Base-Backbone interact. energy: 0.916 local terms energy: -108.931369 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -17.374 Dist. restrs. and SS energy: 16.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -598.943272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.943272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.136894 (E_RNA) where: Base-Base interactions energy: -436.269 where: short stacking energy: -168.190 Base-Backbone interact. energy: -0.004 local terms energy: -162.863686 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -33.021 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -52.151 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -583.262301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.262301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.760675 (E_RNA) where: Base-Base interactions energy: -426.725 where: short stacking energy: -160.072 Base-Backbone interact. energy: -0.051 local terms energy: -156.985582 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -45.912 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -571.551789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.551789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.691397 (E_RNA) where: Base-Base interactions energy: -420.262 where: short stacking energy: -158.843 Base-Backbone interact. energy: -0.439 local terms energy: -150.990526 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -43.437 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: 1 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -548.323255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.323255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.036915 (E_RNA) where: Base-Base interactions energy: -403.698 where: short stacking energy: -152.842 Base-Backbone interact. energy: -0.377 local terms energy: -145.962677 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -46.839 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -535.178579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.178579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.905025 (E_RNA) where: Base-Base interactions energy: -402.008 where: short stacking energy: -149.323 Base-Backbone interact. energy: -1.147 local terms energy: -132.750533 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -39.730 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: 10 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -512.446247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.446247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.252416 (E_RNA) where: Base-Base interactions energy: -384.715 where: short stacking energy: -142.536 Base-Backbone interact. energy: 0.613 local terms energy: -130.173548 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -40.717 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -496.353877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.353877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.383728 (E_RNA) where: Base-Base interactions energy: -366.213 where: short stacking energy: -133.273 Base-Backbone interact. energy: -0.109 local terms energy: -136.061603 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -37.458 Dist. restrs. and SS energy: 6.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -532.613165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.613165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.843775 (E_RNA) where: Base-Base interactions energy: -399.969 where: short stacking energy: -147.622 Base-Backbone interact. energy: -0.627 local terms energy: -136.248245 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -42.962 Dist. restrs. and SS energy: 4.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -483.504210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.504210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.556020 (E_RNA) where: Base-Base interactions energy: -369.216 where: short stacking energy: -135.217 Base-Backbone interact. energy: -0.578 local terms energy: -117.762187 where: bonds (distance) C4'-P energy: -14.183 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -35.468 Dist. restrs. and SS energy: 4.052 (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: 7 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -281.690089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.690089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.072947 (E_RNA) where: Base-Base interactions energy: -220.338 where: short stacking energy: -69.817 Base-Backbone interact. energy: -0.550 local terms energy: -79.133251 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -13.041 flat angles P-C4'-P energy: -0.593 tors. eta vs tors. theta energy: -19.635 Dist. restrs. and SS energy: 17.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -582.231450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.231450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.603871 (E_RNA) where: Base-Base interactions energy: -422.874 where: short stacking energy: -155.102 Base-Backbone interact. energy: -0.531 local terms energy: -159.198690 where: bonds (distance) C4'-P energy: -31.734 bonds (distance) P-C4' energy: -35.321 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -43.899 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: 3 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -593.879520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.879520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.210992 (E_RNA) where: Base-Base interactions energy: -430.246 where: short stacking energy: -164.829 Base-Backbone interact. energy: -0.013 local terms energy: -163.951401 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -49.821 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: 1 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -555.900994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.900994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.501053 (E_RNA) where: Base-Base interactions energy: -409.282 where: short stacking energy: -149.887 Base-Backbone interact. energy: -0.001 local terms energy: -147.217504 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -45.033 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -565.459687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.459687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.769629 (E_RNA) where: Base-Base interactions energy: -411.227 where: short stacking energy: -151.676 Base-Backbone interact. energy: -0.206 local terms energy: -154.336794 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -43.873 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: 10 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -517.687036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.687036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.656152 (E_RNA) where: Base-Base interactions energy: -383.895 where: short stacking energy: -132.667 Base-Backbone interact. energy: 2.167 local terms energy: -139.928219 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -35.194 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -38.906 Dist. restrs. and SS energy: 3.969 (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: 4 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -511.539898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.539898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.916682 (E_RNA) where: Base-Base interactions energy: -374.176 where: short stacking energy: -145.599 Base-Backbone interact. energy: 2.995 local terms energy: -141.735901 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -38.567 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -539.738431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.738431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.172043 (E_RNA) where: Base-Base interactions energy: -404.687 where: short stacking energy: -150.057 Base-Backbone interact. energy: -0.427 local terms energy: -136.086771 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -44.102 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.029 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -506.462432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.462432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.230962 (E_RNA) where: Base-Base interactions energy: -387.981 where: short stacking energy: -141.608 Base-Backbone interact. energy: -0.181 local terms energy: -121.069032 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -9.555 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -37.158 Dist. restrs. and SS energy: 2.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -488.893392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.893392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.209771 (E_RNA) where: Base-Base interactions energy: -352.931 where: short stacking energy: -125.437 Base-Backbone interact. energy: -0.809 local terms energy: -135.470048 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -34.141 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -307.192513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.192513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.976440 (E_RNA) where: Base-Base interactions energy: -232.837 where: short stacking energy: -87.160 Base-Backbone interact. energy: -2.560 local terms energy: -88.579167 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -17.228 flat angles P-C4'-P energy: -9.174 tors. eta vs tors. theta energy: -20.749 Dist. restrs. and SS energy: 16.784 (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: 8 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -581.484452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.484452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.116723 (E_RNA) where: Base-Base interactions energy: -425.819 where: short stacking energy: -162.826 Base-Backbone interact. energy: -0.830 local terms energy: -155.467779 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -33.458 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -45.219 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -598.821980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.821980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.044932 (E_RNA) where: Base-Base interactions energy: -429.924 where: short stacking energy: -166.966 Base-Backbone interact. energy: -0.000 local terms energy: -169.121006 where: bonds (distance) C4'-P energy: -32.104 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -52.824 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -563.470200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.470200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.305380 (E_RNA) where: Base-Base interactions energy: -409.870 where: short stacking energy: -153.474 Base-Backbone interact. energy: -0.908 local terms energy: -153.526976 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -43.250 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: 4, replica: 2 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -557.775309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.775309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.057783 (E_RNA) where: Base-Base interactions energy: -405.837 where: short stacking energy: -150.759 Base-Backbone interact. energy: 1.217 local terms energy: -153.437523 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -32.035 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -44.564 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -526.165006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.165006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.061155 (E_RNA) where: Base-Base interactions energy: -383.326 where: short stacking energy: -141.717 Base-Backbone interact. energy: -0.704 local terms energy: -145.031488 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -40.666 Dist. restrs. and SS energy: 2.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -548.323948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.323948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.748147 (E_RNA) where: Base-Base interactions energy: -401.157 where: short stacking energy: -151.018 Base-Backbone interact. energy: -0.399 local terms energy: -147.192569 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -44.066 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -503.727093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.727093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.386541 (E_RNA) where: Base-Base interactions energy: -362.844 where: short stacking energy: -126.351 Base-Backbone interact. energy: 1.908 local terms energy: -143.450771 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -43.113 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -498.720142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.720142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.858914 (E_RNA) where: Base-Base interactions energy: -382.935 where: short stacking energy: -138.229 Base-Backbone interact. energy: -0.318 local terms energy: -116.605879 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -8.669 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -37.424 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -484.815486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.815486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.973468 (E_RNA) where: Base-Base interactions energy: -357.991 where: short stacking energy: -135.400 Base-Backbone interact. energy: -0.048 local terms energy: -129.934080 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -36.237 Dist. restrs. and SS energy: 3.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -300.441323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.441323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.165976 (E_RNA) where: Base-Base interactions energy: -216.891 where: short stacking energy: -69.620 Base-Backbone interact. energy: -0.618 local terms energy: -101.657083 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -20.426 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -15.401 Dist. restrs. and SS energy: 18.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -597.835508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.835508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.073821 (E_RNA) where: Base-Base interactions energy: -437.752 where: short stacking energy: -162.154 Base-Backbone interact. energy: -0.631 local terms energy: -159.690563 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -33.608 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -569.204782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.204782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.528829 (E_RNA) where: Base-Base interactions energy: -421.514 where: short stacking energy: -158.698 Base-Backbone interact. energy: -0.843 local terms energy: -147.171321 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -46.615 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: 118 Temperature: 1.000000 Total energy: -571.311824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.311824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.743667 (E_RNA) where: Base-Base interactions energy: -415.997 where: short stacking energy: -151.566 Base-Backbone interact. energy: -0.187 local terms energy: -155.559297 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -45.890 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -558.336999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.336999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.632313 (E_RNA) where: Base-Base interactions energy: -414.921 where: short stacking energy: -153.817 Base-Backbone interact. energy: -0.389 local terms energy: -143.321982 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -41.434 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: 9 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -543.626457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.626457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.146249 (E_RNA) where: Base-Base interactions energy: -405.822 where: short stacking energy: -153.008 Base-Backbone interact. energy: -0.459 local terms energy: -137.865414 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -44.181 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -527.772885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.772885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.065738 (E_RNA) where: Base-Base interactions energy: -378.586 where: short stacking energy: -140.023 Base-Backbone interact. energy: 0.279 local terms energy: -152.759191 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -42.511 Dist. restrs. and SS energy: 3.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -499.306524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.306524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.147301 (E_RNA) where: Base-Base interactions energy: -374.421 where: short stacking energy: -134.596 Base-Backbone interact. energy: -0.207 local terms energy: -128.518572 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -40.197 Dist. restrs. and SS energy: 3.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -482.407846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.407846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.606908 (E_RNA) where: Base-Base interactions energy: -362.316 where: short stacking energy: -123.243 Base-Backbone interact. energy: 0.902 local terms energy: -127.192706 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -37.292 Dist. restrs. and SS energy: 6.199 (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: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -471.308752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.308752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.814611 (E_RNA) where: Base-Base interactions energy: -354.037 where: short stacking energy: -128.083 Base-Backbone interact. energy: 0.157 local terms energy: -118.934022 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -36.755 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -319.801756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.801756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.879941 (E_RNA) where: Base-Base interactions energy: -237.681 where: short stacking energy: -77.854 Base-Backbone interact. energy: -0.679 local terms energy: -98.519960 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -15.664 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -18.719 Dist. restrs. and SS energy: 17.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -600.387096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.387096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.913649 (E_RNA) where: Base-Base interactions energy: -434.589 where: short stacking energy: -171.786 Base-Backbone interact. energy: -0.217 local terms energy: -166.107129 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -50.464 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: 119 Temperature: 0.950000 Total energy: -569.865728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.865728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.432908 (E_RNA) where: Base-Base interactions energy: -416.891 where: short stacking energy: -157.094 Base-Backbone interact. energy: -0.056 local terms energy: -153.486499 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -45.317 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -565.209782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.209782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.597057 (E_RNA) where: Base-Base interactions energy: -418.759 where: short stacking energy: -154.295 Base-Backbone interact. energy: -0.160 local terms energy: -149.330937 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -44.328 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.653 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -550.126790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.126790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.264085 (E_RNA) where: Base-Base interactions energy: -412.306 where: short stacking energy: -150.693 Base-Backbone interact. energy: -0.390 local terms energy: -138.568036 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -44.963 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: 5, replica: 1 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -556.290589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.290589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.838244 (E_RNA) where: Base-Base interactions energy: -410.145 where: short stacking energy: -153.246 Base-Backbone interact. energy: -0.254 local terms energy: -146.439728 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -43.315 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: 6, replica: 4 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -509.008197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.008197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.525737 (E_RNA) where: Base-Base interactions energy: -375.209 where: short stacking energy: -130.193 Base-Backbone interact. energy: 0.111 local terms energy: -138.427134 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -36.717 Dist. restrs. and SS energy: 4.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -515.921925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.921925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.444732 (E_RNA) where: Base-Base interactions energy: -378.928 where: short stacking energy: -133.933 Base-Backbone interact. energy: -1.331 local terms energy: -139.185880 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -38.607 Dist. restrs. and SS energy: 3.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -501.812163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.812163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.182835 (E_RNA) where: Base-Base interactions energy: -373.081 where: short stacking energy: -137.977 Base-Backbone interact. energy: 0.803 local terms energy: -130.905370 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -35.560 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -480.421341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.421341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.458565 (E_RNA) where: Base-Base interactions energy: -356.223 where: short stacking energy: -131.495 Base-Backbone interact. energy: -0.185 local terms energy: -128.051036 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -35.868 Dist. restrs. and SS energy: 4.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -313.601776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.601776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.844410 (E_RNA) where: Base-Base interactions energy: -222.147 where: short stacking energy: -87.495 Base-Backbone interact. energy: -0.008 local terms energy: -104.688745 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -17.061 Dist. restrs. and SS energy: 13.243 (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: 3 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -592.192131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.192131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.517666 (E_RNA) where: Base-Base interactions energy: -441.961 where: short stacking energy: -172.833 Base-Backbone interact. energy: -0.001 local terms energy: -151.108834 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -47.657 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -567.215928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.215928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.550249 (E_RNA) where: Base-Base interactions energy: -419.246 where: short stacking energy: -154.346 Base-Backbone interact. energy: 1.361 local terms energy: -149.664748 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -42.475 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -561.293075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.293075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.628341 (E_RNA) where: Base-Base interactions energy: -416.945 where: short stacking energy: -154.571 Base-Backbone interact. energy: -0.231 local terms energy: -145.930215 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -43.828 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.478 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -543.683162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.683162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.384423 (E_RNA) where: Base-Base interactions energy: -402.553 where: short stacking energy: -151.735 Base-Backbone interact. energy: -0.553 local terms energy: -145.278200 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -41.281 Dist. restrs. and SS energy: 4.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -547.476768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.476768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.247104 (E_RNA) where: Base-Base interactions energy: -397.844 where: short stacking energy: -151.673 Base-Backbone interact. energy: -0.304 local terms energy: -150.099426 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -46.432 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -521.655284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.655284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.561369 (E_RNA) where: Base-Base interactions energy: -384.590 where: short stacking energy: -133.583 Base-Backbone interact. energy: 0.029 local terms energy: -139.000185 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -39.510 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: 7, replica: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -499.485745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.485745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.988719 (E_RNA) where: Base-Base interactions energy: -368.627 where: short stacking energy: -129.852 Base-Backbone interact. energy: 1.674 local terms energy: -136.036469 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -39.429 Dist. restrs. and SS energy: 3.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -500.413124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.413124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.721550 (E_RNA) where: Base-Base interactions energy: -378.950 where: short stacking energy: -136.921 Base-Backbone interact. energy: -0.508 local terms energy: -121.263801 where: bonds (distance) C4'-P energy: -15.756 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -41.987 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: 9, replica: 5 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -484.590812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.590812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.880616 (E_RNA) where: Base-Base interactions energy: -356.735 where: short stacking energy: -128.532 Base-Backbone interact. energy: -0.064 local terms energy: -132.081170 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -32.955 Dist. restrs. and SS energy: 4.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -304.424645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.424645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.218132 (E_RNA) where: Base-Base interactions energy: -237.040 where: short stacking energy: -83.446 Base-Backbone interact. energy: 3.031 local terms energy: -86.209016 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -23.404 flat angles P-C4'-P energy: -9.813 tors. eta vs tors. theta energy: -10.990 Dist. restrs. and SS energy: 15.793 (S_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: 121 Temperature: 0.900000 Total energy: -599.659224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.659224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.033728 (E_RNA) where: Base-Base interactions energy: -434.741 where: short stacking energy: -171.518 Base-Backbone interact. energy: -0.239 local terms energy: -165.054586 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -51.858 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -564.932871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.932871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.654744 (E_RNA) where: Base-Base interactions energy: -416.019 where: short stacking energy: -159.147 Base-Backbone interact. energy: -0.013 local terms energy: -149.622670 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -39.501 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: 3, replica: 8 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -558.912953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.912953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.285541 (E_RNA) where: Base-Base interactions energy: -414.129 where: short stacking energy: -154.766 Base-Backbone interact. energy: -0.154 local terms energy: -147.341589 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -45.996 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.339 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -567.288671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.288671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.954809 (E_RNA) where: Base-Base interactions energy: -415.114 where: short stacking energy: -155.371 Base-Backbone interact. energy: -0.211 local terms energy: -152.630158 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -44.248 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -555.018856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.018856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.297648 (E_RNA) where: Base-Base interactions energy: -410.711 where: short stacking energy: -149.654 Base-Backbone interact. energy: -0.308 local terms energy: -144.279161 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -45.070 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -539.044354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.044354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.395266 (E_RNA) where: Base-Base interactions energy: -406.213 where: short stacking energy: -153.912 Base-Backbone interact. energy: 2.456 local terms energy: -135.638745 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -40.554 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: 7, replica: 6 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -503.900827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.900827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.934160 (E_RNA) where: Base-Base interactions energy: -381.417 where: short stacking energy: -144.882 Base-Backbone interact. energy: -1.658 local terms energy: -125.858990 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -36.880 Dist. restrs. and SS energy: 5.033 (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: 10 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -521.036230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.036230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.310600 (E_RNA) where: Base-Base interactions energy: -406.228 where: short stacking energy: -148.157 Base-Backbone interact. energy: 1.269 local terms energy: -116.352007 where: bonds (distance) C4'-P energy: -12.108 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -37.506 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -485.765545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.765545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.839308 (E_RNA) where: Base-Base interactions energy: -366.250 where: short stacking energy: -134.030 Base-Backbone interact. energy: -0.320 local terms energy: -121.269765 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -34.418 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -291.835865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.835865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.612619 (E_RNA) where: Base-Base interactions energy: -215.815 where: short stacking energy: -73.137 Base-Backbone interact. energy: 1.901 local terms energy: -93.377467 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -3.974 tors. eta vs tors. theta energy: -20.683 Dist. restrs. and SS energy: 14.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -598.101365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.101365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.545849 (E_RNA) where: Base-Base interactions energy: -434.829 where: short stacking energy: -170.010 Base-Backbone interact. energy: -0.000 local terms energy: -163.716660 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -50.686 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: 2, replica: 2 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -556.459418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.459418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.635303 (E_RNA) where: Base-Base interactions energy: -413.427 where: short stacking energy: -157.675 Base-Backbone interact. energy: -0.019 local terms energy: -143.189569 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -42.716 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: 8 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -567.785218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.785218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.386175 (E_RNA) where: Base-Base interactions energy: -413.962 where: short stacking energy: -158.658 Base-Backbone interact. energy: -0.023 local terms energy: -155.473792 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -33.916 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -48.288 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.073 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -557.270526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.270526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.113643 (E_RNA) where: Base-Base interactions energy: -414.366 where: short stacking energy: -161.033 Base-Backbone interact. energy: -0.135 local terms energy: -143.612773 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -24.044 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -47.030 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: 5, replica: 9 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -562.318432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.318432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.709063 (E_RNA) where: Base-Base interactions energy: -413.366 where: short stacking energy: -155.333 Base-Backbone interact. energy: -0.439 local terms energy: -148.904803 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -44.626 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -526.607475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.607475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.604463 (E_RNA) where: Base-Base interactions energy: -396.428 where: short stacking energy: -145.898 Base-Backbone interact. energy: 0.660 local terms energy: -131.836237 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -32.196 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -35.790 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: 6 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -515.893980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.893980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.445664 (E_RNA) where: Base-Base interactions energy: -389.487 where: short stacking energy: -147.447 Base-Backbone interact. energy: -0.332 local terms energy: -127.626763 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -41.024 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: 8, replica: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -503.996998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.996998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.117657 (E_RNA) where: Base-Base interactions energy: -380.774 where: short stacking energy: -145.876 Base-Backbone interact. energy: -0.164 local terms energy: -125.179511 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -38.403 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: 9, replica: 5 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -486.175110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.175110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.517826 (E_RNA) where: Base-Base interactions energy: -357.352 where: short stacking energy: -135.983 Base-Backbone interact. energy: -0.313 local terms energy: -134.852838 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -32.396 Dist. restrs. and SS energy: 6.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -303.695482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.695482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.554347 (E_RNA) where: Base-Base interactions energy: -214.801 where: short stacking energy: -72.277 Base-Backbone interact. energy: -0.365 local terms energy: -103.387660 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -23.033 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -13.551 Dist. restrs. and SS energy: 14.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -602.482616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.482616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.665037 (E_RNA) where: Base-Base interactions energy: -438.815 where: short stacking energy: -169.467 Base-Backbone interact. energy: -0.241 local terms energy: -163.609198 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -32.057 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -50.703 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: 8 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -590.047886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.047886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.234761 (E_RNA) where: Base-Base interactions energy: -436.013 where: short stacking energy: -165.778 Base-Backbone interact. energy: -0.111 local terms energy: -155.633647 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -47.142 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.522 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -561.439094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.439094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.105819 (E_RNA) where: Base-Base interactions energy: -403.045 where: short stacking energy: -155.922 Base-Backbone interact. energy: -0.068 local terms energy: -158.992788 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -43.633 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: 4, replica: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -568.544751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.544751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.579705 (E_RNA) where: Base-Base interactions energy: -421.484 where: short stacking energy: -159.399 Base-Backbone interact. energy: -0.001 local terms energy: -147.095134 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -47.997 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -561.107878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.107878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.407896 (E_RNA) where: Base-Base interactions energy: -420.908 where: short stacking energy: -160.433 Base-Backbone interact. energy: 0.955 local terms energy: -141.454830 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -44.229 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -515.366016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.366016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.410676 (E_RNA) where: Base-Base interactions energy: -381.494 where: short stacking energy: -142.639 Base-Backbone interact. energy: 0.771 local terms energy: -135.687846 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -37.034 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: 7, replica: 4 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -525.106490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.106490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.507275 (E_RNA) where: Base-Base interactions energy: -395.054 where: short stacking energy: -146.709 Base-Backbone interact. energy: 3.022 local terms energy: -134.474773 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -39.378 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -489.805562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.805562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.907549 (E_RNA) where: Base-Base interactions energy: -362.073 where: short stacking energy: -130.729 Base-Backbone interact. energy: -0.612 local terms energy: -131.223309 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -31.740 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -37.934 Dist. restrs. and SS energy: 4.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -486.123302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.123302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.440716 (E_RNA) where: Base-Base interactions energy: -362.252 where: short stacking energy: -135.976 Base-Backbone interact. energy: -0.217 local terms energy: -126.971049 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -34.235 Dist. restrs. and SS energy: 3.317 (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: 7 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -331.472145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.472145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.988266 (E_RNA) where: Base-Base interactions energy: -234.688 where: short stacking energy: -84.463 Base-Backbone interact. energy: 1.071 local terms energy: -111.371399 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -22.226 Dist. restrs. and SS energy: 13.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -600.744369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.744369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.947773 (E_RNA) where: Base-Base interactions energy: -430.368 where: short stacking energy: -165.274 Base-Backbone interact. energy: -0.213 local terms energy: -170.365995 where: bonds (distance) C4'-P energy: -32.717 bonds (distance) P-C4' energy: -33.725 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -583.987172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.987172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.325567 (E_RNA) where: Base-Base interactions energy: -427.809 where: short stacking energy: -166.974 Base-Backbone interact. energy: -0.221 local terms energy: -156.470914 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.338 (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: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -576.614389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.614389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.946064 (E_RNA) where: Base-Base interactions energy: -427.078 where: short stacking energy: -160.549 Base-Backbone interact. energy: -0.002 local terms energy: -149.865648 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -555.357599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.357599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.951881 (E_RNA) where: Base-Base interactions energy: -406.868 where: short stacking energy: -153.664 Base-Backbone interact. energy: 0.617 local terms energy: -149.701498 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -41.810 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: 5, replica: 9 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -558.733445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.733445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.519271 (E_RNA) where: Base-Base interactions energy: -410.377 where: short stacking energy: -153.927 Base-Backbone interact. energy: -0.442 local terms energy: -148.699949 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -46.103 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: 6, replica: 6 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -521.331650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.331650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.508636 (E_RNA) where: Base-Base interactions energy: -402.110 where: short stacking energy: -148.808 Base-Backbone interact. energy: 4.995 local terms energy: -127.393198 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -40.960 Dist. restrs. and SS energy: 3.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -512.611569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.611569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.121701 (E_RNA) where: Base-Base interactions energy: -378.085 where: short stacking energy: -139.749 Base-Backbone interact. energy: -0.887 local terms energy: -134.150113 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -38.821 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: 124 Temperature: 1.250000 Total energy: -501.553757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.553757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.158569 (E_RNA) where: Base-Base interactions energy: -368.782 where: short stacking energy: -129.328 Base-Backbone interact. energy: -0.707 local terms energy: -132.669363 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -42.285 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: 9, replica: 5 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -485.703359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.703359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.183724 (E_RNA) where: Base-Base interactions energy: -369.896 where: short stacking energy: -136.774 Base-Backbone interact. energy: 1.832 local terms energy: -118.119148 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -21.501 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -38.732 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -292.549028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.549028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.113129 (E_RNA) where: Base-Base interactions energy: -220.824 where: short stacking energy: -73.830 Base-Backbone interact. energy: 0.222 local terms energy: -89.511146 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -19.007 flat angles P-C4'-P energy: -8.548 tors. eta vs tors. theta energy: -15.951 Dist. restrs. and SS energy: 17.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -606.561735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.561735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.658147 (E_RNA) where: Base-Base interactions energy: -444.485 where: short stacking energy: -167.780 Base-Backbone interact. energy: -0.001 local terms energy: -162.172225 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -51.263 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: 1 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -594.234926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.234926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.636151 (E_RNA) where: Base-Base interactions energy: -439.421 where: short stacking energy: -166.757 Base-Backbone interact. energy: -0.006 local terms energy: -155.209216 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -49.927 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: 8 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -582.511474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.511474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.905641 (E_RNA) where: Base-Base interactions energy: -420.651 where: short stacking energy: -166.074 Base-Backbone interact. energy: -0.001 local terms energy: -165.213590 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -35.175 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.960 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -569.096267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.096267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.308071 (E_RNA) where: Base-Base interactions energy: -413.165 where: short stacking energy: -152.900 Base-Backbone interact. energy: -1.014 local terms energy: -155.129599 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -45.024 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -547.631740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.631740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.864451 (E_RNA) where: Base-Base interactions energy: -410.303 where: short stacking energy: -149.980 Base-Backbone interact. energy: -0.206 local terms energy: -137.355720 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -43.676 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -528.493143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.493143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.751206 (E_RNA) where: Base-Base interactions energy: -403.467 where: short stacking energy: -146.101 Base-Backbone interact. energy: 0.700 local terms energy: -125.983943 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -39.937 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -517.103065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.103065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.725305 (E_RNA) where: Base-Base interactions energy: -386.508 where: short stacking energy: -141.381 Base-Backbone interact. energy: -0.174 local terms energy: -133.043367 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -41.153 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -475.791703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.791703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.071173 (E_RNA) where: Base-Base interactions energy: -364.658 where: short stacking energy: -130.229 Base-Backbone interact. energy: -0.862 local terms energy: -115.550505 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -14.824 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -37.923 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: 4 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -495.810916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.810916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.986573 (E_RNA) where: Base-Base interactions energy: -374.417 where: short stacking energy: -131.834 Base-Backbone interact. energy: -0.410 local terms energy: -122.159745 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -39.237 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -320.442366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.442366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.856633 (E_RNA) where: Base-Base interactions energy: -223.023 where: short stacking energy: -67.570 Base-Backbone interact. energy: -1.115 local terms energy: -111.718675 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -20.694 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -18.992 Dist. restrs. and SS energy: 15.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -600.560874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.560874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.795540 (E_RNA) where: Base-Base interactions energy: -441.362 where: short stacking energy: -172.900 Base-Backbone interact. energy: -0.002 local terms energy: -159.431813 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -51.894 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: 3 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -595.010361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.010361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.140080 (E_RNA) where: Base-Base interactions energy: -433.445 where: short stacking energy: -165.063 Base-Backbone interact. energy: -0.124 local terms energy: -161.721001 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -583.727250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.727250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.092594 (E_RNA) where: Base-Base interactions energy: -429.671 where: short stacking energy: -165.569 Base-Backbone interact. energy: -0.007 local terms energy: -154.413825 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -560.637719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.637719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.433822 (E_RNA) where: Base-Base interactions energy: -411.298 where: short stacking energy: -155.529 Base-Backbone interact. energy: -0.288 local terms energy: -149.847818 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -42.672 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -529.532117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.532117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.977580 (E_RNA) where: Base-Base interactions energy: -398.779 where: short stacking energy: -146.025 Base-Backbone interact. energy: -0.474 local terms energy: -130.725186 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -39.483 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: 2 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -540.632209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.632209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.241453 (E_RNA) where: Base-Base interactions energy: -403.429 where: short stacking energy: -146.443 Base-Backbone interact. energy: -0.009 local terms energy: -137.803016 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -42.513 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: 7, replica: 5 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -503.811036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.811036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.781331 (E_RNA) where: Base-Base interactions energy: -366.353 where: short stacking energy: -133.164 Base-Backbone interact. energy: 0.442 local terms energy: -139.870378 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -35.330 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -511.612569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.612569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.874577 (E_RNA) where: Base-Base interactions energy: -391.162 where: short stacking energy: -141.010 Base-Backbone interact. energy: 4.715 local terms energy: -125.427877 where: bonds (distance) C4'-P energy: -12.396 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -41.967 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: 9, replica: 4 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -487.974466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.974466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.609489 (E_RNA) where: Base-Base interactions energy: -356.612 where: short stacking energy: -128.753 Base-Backbone interact. energy: -1.667 local terms energy: -130.330295 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -36.465 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: 10, replica: 7 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -306.748119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.748119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.319060 (E_RNA) where: Base-Base interactions energy: -229.678 where: short stacking energy: -69.955 Base-Backbone interact. energy: 1.278 local terms energy: -96.919469 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -5.938 tors. eta vs tors. theta energy: -14.961 Dist. restrs. and SS energy: 18.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -594.716602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.716602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.121928 (E_RNA) where: Base-Base interactions energy: -439.707 where: short stacking energy: -171.020 Base-Backbone interact. energy: -0.001 local terms energy: -155.413931 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -47.896 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -597.640760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.640760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.969801 (E_RNA) where: Base-Base interactions energy: -430.301 where: short stacking energy: -166.751 Base-Backbone interact. energy: -0.002 local terms energy: -167.667298 where: bonds (distance) C4'-P energy: -32.717 bonds (distance) P-C4' energy: -32.692 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -50.801 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: 8 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -581.176246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.176246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.443209 (E_RNA) where: Base-Base interactions energy: -430.505 where: short stacking energy: -168.882 Base-Backbone interact. energy: -0.854 local terms energy: -150.084207 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -50.029 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: 10 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -562.053357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.053357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.965465 (E_RNA) where: Base-Base interactions energy: -407.389 where: short stacking energy: -153.060 Base-Backbone interact. energy: 0.123 local terms energy: -155.699262 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -41.531 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: 5, replica: 9 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -555.893225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.893225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.768540 (E_RNA) where: Base-Base interactions energy: -412.141 where: short stacking energy: -160.366 Base-Backbone interact. energy: -0.605 local terms energy: -144.023293 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -44.198 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: 6, replica: 2 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -541.832003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.832003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.292840 (E_RNA) where: Base-Base interactions energy: -402.659 where: short stacking energy: -150.655 Base-Backbone interact. energy: -0.209 local terms energy: -139.425612 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -43.419 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: 5 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -504.047615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.047615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.892095 (E_RNA) where: Base-Base interactions energy: -379.025 where: short stacking energy: -140.262 Base-Backbone interact. energy: 1.817 local terms energy: -129.684467 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -37.141 Dist. restrs. and SS energy: 2.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -516.040001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.040001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.052078 (E_RNA) where: Base-Base interactions energy: -377.639 where: short stacking energy: -139.974 Base-Backbone interact. energy: -0.552 local terms energy: -139.860517 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -38.549 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -481.227721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.227721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.981055 (E_RNA) where: Base-Base interactions energy: -364.470 where: short stacking energy: -135.058 Base-Backbone interact. energy: -0.908 local terms energy: -119.602404 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -35.492 Dist. restrs. and SS energy: 3.753 (S_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: 127 Temperature: 1.350000 Total energy: -343.368707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.368707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.387117 (E_RNA) where: Base-Base interactions energy: -270.256 where: short stacking energy: -87.666 Base-Backbone interact. energy: 1.276 local terms energy: -89.407277 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -8.480 flat angles P-C4'-P energy: -9.681 tors. eta vs tors. theta energy: -19.096 Dist. restrs. and SS energy: 15.018 (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: 1 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -590.407842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.407842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.685609 (E_RNA) where: Base-Base interactions energy: -439.849 where: short stacking energy: -168.066 Base-Backbone interact. energy: -0.004 local terms energy: -150.833020 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -48.324 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: 128 Temperature: 0.950000 Total energy: -586.601035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.601035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.019345 (E_RNA) where: Base-Base interactions energy: -431.755 where: short stacking energy: -171.235 Base-Backbone interact. energy: -0.174 local terms energy: -155.090347 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -587.489443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.489443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.661250 (E_RNA) where: Base-Base interactions energy: -426.477 where: short stacking energy: -161.814 Base-Backbone interact. energy: -0.126 local terms energy: -161.058763 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -50.726 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -535.887134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.887134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.080662 (E_RNA) where: Base-Base interactions energy: -400.152 where: short stacking energy: -142.163 Base-Backbone interact. energy: -0.970 local terms energy: -135.958001 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -38.258 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -547.691440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.691440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.875891 (E_RNA) where: Base-Base interactions energy: -397.761 where: short stacking energy: -146.420 Base-Backbone interact. energy: -0.303 local terms energy: -149.811679 where: bonds (distance) C4'-P energy: -31.284 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -44.459 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -542.909069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.909069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.051598 (E_RNA) where: Base-Base interactions energy: -396.504 where: short stacking energy: -149.119 Base-Backbone interact. energy: 0.528 local terms energy: -148.075613 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -43.937 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -508.395614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.395614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.921112 (E_RNA) where: Base-Base interactions energy: -379.525 where: short stacking energy: -144.129 Base-Backbone interact. energy: -0.299 local terms energy: -132.096812 where: bonds (distance) C4'-P energy: -15.275 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -35.862 Dist. restrs. and SS energy: 3.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -489.216198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.216198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.992028 (E_RNA) where: Base-Base interactions energy: -358.220 where: short stacking energy: -128.723 Base-Backbone interact. energy: 0.124 local terms energy: -132.896215 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -23.498 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -32.694 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -492.351092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.351092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.592327 (E_RNA) where: Base-Base interactions energy: -370.344 where: short stacking energy: -137.495 Base-Backbone interact. energy: 1.360 local terms energy: -125.608095 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -38.814 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -335.980351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.980351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.299181 (E_RNA) where: Base-Base interactions energy: -261.936 where: short stacking energy: -96.821 Base-Backbone interact. energy: 2.215 local terms energy: -91.578219 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -16.242 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -17.051 Dist. restrs. and SS energy: 15.319 (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: 1 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -602.106525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.106525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.222671 (E_RNA) where: Base-Base interactions energy: -441.190 where: short stacking energy: -168.354 Base-Backbone interact. energy: -0.003 local terms energy: -161.028934 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -33.315 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -48.891 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: 8 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -586.897236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.897236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.124269 (E_RNA) where: Base-Base interactions energy: -431.090 where: short stacking energy: -167.019 Base-Backbone interact. energy: -0.003 local terms energy: -156.030645 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -587.687408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.687408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.022057 (E_RNA) where: Base-Base interactions energy: -426.334 where: short stacking energy: -166.420 Base-Backbone interact. energy: -0.028 local terms energy: -161.659937 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -51.206 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -560.842702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.842702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.615561 (E_RNA) where: Base-Base interactions energy: -412.784 where: short stacking energy: -155.087 Base-Backbone interact. energy: -0.324 local terms energy: -148.507315 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -46.000 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: 5, replica: 10 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -518.353303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.353303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.839869 (E_RNA) where: Base-Base interactions energy: -377.922 where: short stacking energy: -138.461 Base-Backbone interact. energy: -1.006 local terms energy: -142.912016 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -37.625 Dist. restrs. and SS energy: 3.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -549.642570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.642570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.633123 (E_RNA) where: Base-Base interactions energy: -399.106 where: short stacking energy: -151.897 Base-Backbone interact. energy: -0.099 local terms energy: -151.428211 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -41.700 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -517.184894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.184894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.803159 (E_RNA) where: Base-Base interactions energy: -382.611 where: short stacking energy: -143.806 Base-Backbone interact. energy: 0.821 local terms energy: -137.013481 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -34.840 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: 8, replica: 6 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -507.129200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.129200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.223498 (E_RNA) where: Base-Base interactions energy: -369.033 where: short stacking energy: -135.084 Base-Backbone interact. energy: 2.858 local terms energy: -143.048454 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -40.667 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -491.965002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.965002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.891783 (E_RNA) where: Base-Base interactions energy: -376.490 where: short stacking energy: -139.838 Base-Backbone interact. energy: 2.532 local terms energy: -119.933170 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -35.462 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: 10, replica: 7 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -331.177070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.177070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.500126 (E_RNA) where: Base-Base interactions energy: -246.171 where: short stacking energy: -75.539 Base-Backbone interact. energy: -0.667 local terms energy: -96.661739 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -20.314 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -15.937 Dist. restrs. and SS energy: 12.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -598.072733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.072733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.390184 (E_RNA) where: Base-Base interactions energy: -433.201 where: short stacking energy: -170.464 Base-Backbone interact. energy: -0.004 local terms energy: -165.185143 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -50.134 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: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -591.489872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.489872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.017740 (E_RNA) where: Base-Base interactions energy: -436.214 where: short stacking energy: -167.921 Base-Backbone interact. energy: -0.011 local terms energy: -155.793164 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -581.836319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.836319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.357002 (E_RNA) where: Base-Base interactions energy: -429.073 where: short stacking energy: -163.966 Base-Backbone interact. energy: -0.001 local terms energy: -153.283020 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -565.155346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.155346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.154670 (E_RNA) where: Base-Base interactions energy: -413.113 where: short stacking energy: -155.920 Base-Backbone interact. energy: -0.249 local terms energy: -152.792432 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -45.904 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: 5, replica: 2 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -540.576159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.576159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.217031 (E_RNA) where: Base-Base interactions energy: -402.829 where: short stacking energy: -150.428 Base-Backbone interact. energy: -0.032 local terms energy: -138.355757 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -41.586 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: 10 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -510.929345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.929345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.334431 (E_RNA) where: Base-Base interactions energy: -374.921 where: short stacking energy: -128.665 Base-Backbone interact. energy: -0.642 local terms energy: -136.771656 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -36.178 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: 7, replica: 6 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -507.739602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.739602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.124438 (E_RNA) where: Base-Base interactions energy: -374.933 where: short stacking energy: -132.700 Base-Backbone interact. energy: -0.037 local terms energy: -134.154565 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -36.717 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: 8, replica: 4 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -493.949967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.949967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.443516 (E_RNA) where: Base-Base interactions energy: -367.518 where: short stacking energy: -136.154 Base-Backbone interact. energy: 1.353 local terms energy: -130.278745 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -37.859 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: 9, replica: 5 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -474.794968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.794968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.461659 (E_RNA) where: Base-Base interactions energy: -355.693 where: short stacking energy: -132.891 Base-Backbone interact. energy: -0.955 local terms energy: -124.813760 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -31.789 Dist. restrs. and SS energy: 6.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -327.712072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.712072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.124108 (E_RNA) where: Base-Base interactions energy: -237.310 where: short stacking energy: -73.619 Base-Backbone interact. energy: -0.882 local terms energy: -105.932223 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -20.039 Dist. restrs. and SS energy: 16.412 (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: 8 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -595.331144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.331144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.577589 (E_RNA) where: Base-Base interactions energy: -440.494 where: short stacking energy: -171.274 Base-Backbone interact. energy: -0.005 local terms energy: -155.078529 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -592.753884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.753884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.994395 (E_RNA) where: Base-Base interactions energy: -433.649 where: short stacking energy: -170.830 Base-Backbone interact. energy: -0.006 local terms energy: -159.340072 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -49.874 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: 3 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -591.331705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.331705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.629042 (E_RNA) where: Base-Base interactions energy: -432.244 where: short stacking energy: -164.688 Base-Backbone interact. energy: -0.286 local terms energy: -159.099290 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -546.163013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.163013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.309391 (E_RNA) where: Base-Base interactions energy: -403.736 where: short stacking energy: -146.505 Base-Backbone interact. energy: -0.000 local terms energy: -142.573203 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -42.380 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: 9 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -561.537225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.537225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.775610 (E_RNA) where: Base-Base interactions energy: -405.781 where: short stacking energy: -152.090 Base-Backbone interact. energy: -0.400 local terms energy: -155.594322 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -45.542 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -529.640025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.640025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.391022 (E_RNA) where: Base-Base interactions energy: -385.489 where: short stacking energy: -140.214 Base-Backbone interact. energy: 2.446 local terms energy: -147.347505 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -39.255 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -510.903695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.903695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.148522 (E_RNA) where: Base-Base interactions energy: -386.420 where: short stacking energy: -135.940 Base-Backbone interact. energy: 0.818 local terms energy: -125.547199 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -14.413 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -36.501 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -495.525624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.525624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.740782 (E_RNA) where: Base-Base interactions energy: -362.315 where: short stacking energy: -130.579 Base-Backbone interact. energy: -0.877 local terms energy: -136.549000 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -35.944 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: 9, replica: 4 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -493.734036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.734036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.303268 (E_RNA) where: Base-Base interactions energy: -363.637 where: short stacking energy: -129.983 Base-Backbone interact. energy: 3.650 local terms energy: -136.316226 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -39.336 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -306.724374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.724374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.831645 (E_RNA) where: Base-Base interactions energy: -225.351 where: short stacking energy: -89.014 Base-Backbone interact. energy: -1.076 local terms energy: -103.405310 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -22.524 flat angles P-C4'-P energy: -6.502 tors. eta vs tors. theta energy: -21.780 Dist. restrs. and SS energy: 23.107 (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: 1 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -597.537043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.537043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.917401 (E_RNA) where: Base-Base interactions energy: -430.835 where: short stacking energy: -166.001 Base-Backbone interact. energy: -0.003 local terms energy: -167.079493 where: bonds (distance) C4'-P energy: -31.804 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -48.340 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: 8 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -588.241395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.241395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.630080 (E_RNA) where: Base-Base interactions energy: -431.901 where: short stacking energy: -168.098 Base-Backbone interact. energy: -0.003 local terms energy: -156.726409 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -46.639 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -577.953815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.953815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.316370 (E_RNA) where: Base-Base interactions energy: -433.413 where: short stacking energy: -166.888 Base-Backbone interact. energy: -0.003 local terms energy: -144.899705 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -48.232 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -562.008912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.008912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.639003 (E_RNA) where: Base-Base interactions energy: -419.296 where: short stacking energy: -147.619 Base-Backbone interact. energy: -0.072 local terms energy: -145.108351 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -42.065 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.838 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -554.628235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.628235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.486657 (E_RNA) where: Base-Base interactions energy: -402.151 where: short stacking energy: -155.039 Base-Backbone interact. energy: -0.295 local terms energy: -153.040395 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -45.044 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: 6, replica: 6 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -523.519947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.519947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.188257 (E_RNA) where: Base-Base interactions energy: -386.854 where: short stacking energy: -146.025 Base-Backbone interact. energy: -1.200 local terms energy: -139.133812 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -40.372 Dist. restrs. and SS energy: 3.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -506.443940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.443940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.615017 (E_RNA) where: Base-Base interactions energy: -383.878 where: short stacking energy: -146.129 Base-Backbone interact. energy: -1.031 local terms energy: -126.706186 where: bonds (distance) C4'-P energy: -15.342 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -35.446 Dist. restrs. and SS energy: 5.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -479.336943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.336943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.127406 (E_RNA) where: Base-Base interactions energy: -352.096 where: short stacking energy: -129.981 Base-Backbone interact. energy: 2.293 local terms energy: -135.323887 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -9.534 tors. eta vs tors. theta energy: -38.497 Dist. restrs. and SS energy: 5.790 (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: 4 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -487.085891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.085891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.548072 (E_RNA) where: Base-Base interactions energy: -362.450 where: short stacking energy: -132.229 Base-Backbone interact. energy: -0.924 local terms energy: -127.174824 where: bonds (distance) C4'-P energy: -30.070 bonds (distance) P-C4' energy: -14.157 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -39.803 Dist. restrs. and SS energy: 3.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -307.938938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.938938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.572414 (E_RNA) where: Base-Base interactions energy: -239.636 where: short stacking energy: -80.899 Base-Backbone interact. energy: -0.305 local terms energy: -90.630755 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -13.457 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: -21.527 Dist. restrs. and SS energy: 22.633 (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: 1 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -605.604460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.604460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.957207 (E_RNA) where: Base-Base interactions energy: -434.883 where: short stacking energy: -169.083 Base-Backbone interact. energy: -0.000 local terms energy: -171.073928 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -27.987 tors. eta vs tors. theta energy: -51.755 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: 8 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -583.740768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.740768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.331374 (E_RNA) where: Base-Base interactions energy: -419.586 where: short stacking energy: -163.129 Base-Backbone interact. energy: -0.124 local terms energy: -164.621661 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -27.944 tors. eta vs tors. theta energy: -46.993 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -586.128493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.128493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.178349 (E_RNA) where: Base-Base interactions energy: -428.833 where: short stacking energy: -164.090 Base-Backbone interact. energy: -0.006 local terms energy: -157.338490 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -48.520 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -568.381975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.381975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.549150 (E_RNA) where: Base-Base interactions energy: -422.922 where: short stacking energy: -162.039 Base-Backbone interact. energy: -0.254 local terms energy: -145.372888 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -45.125 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -550.347136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.347136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.507623 (E_RNA) where: Base-Base interactions energy: -405.716 where: short stacking energy: -150.275 Base-Backbone interact. energy: 1.615 local terms energy: -148.154204 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -41.290 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.748 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -522.901180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.901180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.629935 (E_RNA) where: Base-Base interactions energy: -381.504 where: short stacking energy: -142.411 Base-Backbone interact. energy: 8.389 local terms energy: -151.514448 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -32.885 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -39.134 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -495.529548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.529548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.850489 (E_RNA) where: Base-Base interactions energy: -361.181 where: short stacking energy: -134.414 Base-Backbone interact. energy: -0.644 local terms energy: -139.026107 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -41.931 Dist. restrs. and SS energy: 5.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -494.452270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.452270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.767315 (E_RNA) where: Base-Base interactions energy: -361.452 where: short stacking energy: -129.536 Base-Backbone interact. energy: 1.198 local terms energy: -135.513534 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -40.012 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: 133 Temperature: 1.300000 Total energy: -466.677727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.677727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.819123 (E_RNA) where: Base-Base interactions energy: -348.487 where: short stacking energy: -125.821 Base-Backbone interact. energy: 0.270 local terms energy: -120.602277 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -35.749 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: 10, replica: 7 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -282.162367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.162367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.070007 (E_RNA) where: Base-Base interactions energy: -211.190 where: short stacking energy: -61.780 Base-Backbone interact. energy: -0.800 local terms energy: -89.079535 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -20.173 flat angles P-C4'-P energy: -9.851 tors. eta vs tors. theta energy: -18.568 Dist. restrs. and SS energy: 18.908 (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: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -603.504804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.504804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.668015 (E_RNA) where: Base-Base interactions energy: -437.246 where: short stacking energy: -167.514 Base-Backbone interact. energy: -0.289 local terms energy: -166.133301 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -49.966 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: 8 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -586.719070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.719070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.954949 (E_RNA) where: Base-Base interactions energy: -434.086 where: short stacking energy: -162.452 Base-Backbone interact. energy: -0.001 local terms energy: -152.867965 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -19.328 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -51.366 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: 134 Temperature: 1.000000 Total energy: -566.546363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.546363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.158378 (E_RNA) where: Base-Base interactions energy: -423.232 where: short stacking energy: -161.453 Base-Backbone interact. energy: -0.270 local terms energy: -143.656372 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -44.471 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -588.985773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.985773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.993659 (E_RNA) where: Base-Base interactions energy: -426.622 where: short stacking energy: -162.547 Base-Backbone interact. energy: -0.000 local terms energy: -163.425600 where: bonds (distance) C4'-P energy: -32.907 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 1.008 (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: 6 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -541.982590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.982590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.461417 (E_RNA) where: Base-Base interactions energy: -393.330 where: short stacking energy: -147.132 Base-Backbone interact. energy: 1.309 local terms energy: -150.440494 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -42.267 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: 6, replica: 2 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -545.952837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.952837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.917076 (E_RNA) where: Base-Base interactions energy: -411.259 where: short stacking energy: -152.901 Base-Backbone interact. energy: -0.168 local terms energy: -136.534671 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -43.019 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.045 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -502.748461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.748461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.072356 (E_RNA) where: Base-Base interactions energy: -360.682 where: short stacking energy: -135.358 Base-Backbone interact. energy: -1.006 local terms energy: -142.385014 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -40.838 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -497.550161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.550161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.458615 (E_RNA) where: Base-Base interactions energy: -382.310 where: short stacking energy: -134.070 Base-Backbone interact. energy: 0.458 local terms energy: -116.606302 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -20.688 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -37.981 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -479.598295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.598295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.443606 (E_RNA) where: Base-Base interactions energy: -352.324 where: short stacking energy: -129.019 Base-Backbone interact. energy: -0.599 local terms energy: -130.520592 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -38.361 Dist. restrs. and SS energy: 3.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -381.495254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.495254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.030582 (E_RNA) where: Base-Base interactions energy: -277.656 where: short stacking energy: -91.988 Base-Backbone interact. energy: -0.485 local terms energy: -115.890430 where: bonds (distance) C4'-P energy: -29.081 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -18.336 Dist. restrs. and SS energy: 12.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -601.469394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.469394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.109484 (E_RNA) where: Base-Base interactions energy: -435.220 where: short stacking energy: -164.506 Base-Backbone interact. energy: -0.122 local terms energy: -166.991228 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -32.195 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -571.315804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.315804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.592778 (E_RNA) where: Base-Base interactions energy: -417.349 where: short stacking energy: -150.888 Base-Backbone interact. energy: -0.410 local terms energy: -153.832890 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -44.930 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: 8 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -581.441263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.441263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.617277 (E_RNA) where: Base-Base interactions energy: -421.170 where: short stacking energy: -163.385 Base-Backbone interact. energy: -0.001 local terms energy: -160.446522 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -45.995 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: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -579.063744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.063744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.498863 (E_RNA) where: Base-Base interactions energy: -421.023 where: short stacking energy: -163.570 Base-Backbone interact. energy: -0.038 local terms energy: -159.571879 where: bonds (distance) C4'-P energy: -31.261 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -51.084 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.134 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -541.778560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.778560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.177809 (E_RNA) where: Base-Base interactions energy: -406.741 where: short stacking energy: -151.114 Base-Backbone interact. energy: 0.756 local terms energy: -136.192298 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -38.990 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -523.116928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.116928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.936900 (E_RNA) where: Base-Base interactions energy: -389.641 where: short stacking energy: -141.873 Base-Backbone interact. energy: 1.620 local terms energy: -135.916079 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -39.135 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -536.172861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.172861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.919629 (E_RNA) where: Base-Base interactions energy: -399.519 where: short stacking energy: -148.756 Base-Backbone interact. energy: -0.580 local terms energy: -136.820993 where: bonds (distance) C4'-P energy: -31.582 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -40.425 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: 135 Temperature: 1.250000 Total energy: -488.614142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.614142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.807182 (E_RNA) where: Base-Base interactions energy: -366.681 where: short stacking energy: -137.121 Base-Backbone interact. energy: -1.426 local terms energy: -123.700668 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -19.283 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -42.201 Dist. restrs. and SS energy: 3.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -479.024300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.024300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.082257 (E_RNA) where: Base-Base interactions energy: -361.452 where: short stacking energy: -132.392 Base-Backbone interact. energy: 0.288 local terms energy: -121.918341 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -37.633 Dist. restrs. and SS energy: 4.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -351.203373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.203373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.175306 (E_RNA) where: Base-Base interactions energy: -267.500 where: short stacking energy: -84.480 Base-Backbone interact. energy: -0.205 local terms energy: -102.870892 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -20.557 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -21.533 Dist. restrs. and SS energy: 18.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -578.816883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.816883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.939513 (E_RNA) where: Base-Base interactions energy: -422.844 where: short stacking energy: -158.964 Base-Backbone interact. energy: -0.119 local terms energy: -155.976802 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -43.472 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: 1 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -598.993025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.993025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.125372 (E_RNA) where: Base-Base interactions energy: -437.668 where: short stacking energy: -170.634 Base-Backbone interact. energy: -0.000 local terms energy: -161.457406 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -581.187271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.187271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.638988 (E_RNA) where: Base-Base interactions energy: -432.031 where: short stacking energy: -168.465 Base-Backbone interact. energy: -0.001 local terms energy: -149.607279 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -48.993 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: 136 Temperature: 1.050000 Total energy: -579.335689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.335689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.631289 (E_RNA) where: Base-Base interactions energy: -428.076 where: short stacking energy: -162.679 Base-Backbone interact. energy: -0.002 local terms energy: -151.796762 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -51.300 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -536.401222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.401222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.711210 (E_RNA) where: Base-Base interactions energy: -392.281 where: short stacking energy: -148.297 Base-Backbone interact. energy: 1.925 local terms energy: -146.355297 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -39.606 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -522.957015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.957015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.607524 (E_RNA) where: Base-Base interactions energy: -400.002 where: short stacking energy: -146.755 Base-Backbone interact. energy: 0.823 local terms energy: -125.428042 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -40.790 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: 7, replica: 2 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -528.539561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.539561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.039633 (E_RNA) where: Base-Base interactions energy: -398.966 where: short stacking energy: -152.729 Base-Backbone interact. energy: 4.732 local terms energy: -135.805644 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -43.362 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -490.239436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.239436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.380089 (E_RNA) where: Base-Base interactions energy: -373.709 where: short stacking energy: -137.443 Base-Backbone interact. energy: -0.195 local terms energy: -117.475409 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -14.521 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -37.103 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: 9, replica: 5 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -492.818914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.818914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.462308 (E_RNA) where: Base-Base interactions energy: -376.891 where: short stacking energy: -138.185 Base-Backbone interact. energy: -0.752 local terms energy: -115.820038 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -18.236 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -35.636 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -359.045829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.045829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.397931 (E_RNA) where: Base-Base interactions energy: -260.328 where: short stacking energy: -98.299 Base-Backbone interact. energy: 0.122 local terms energy: -114.191324 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -23.674 Dist. restrs. and SS energy: 15.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -582.096330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.096330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.699501 (E_RNA) where: Base-Base interactions energy: -422.658 where: short stacking energy: -160.891 Base-Backbone interact. energy: -0.257 local terms energy: -159.784604 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -31.764 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -43.617 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: 2, replica: 8 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -590.493439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.493439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.822789 (E_RNA) where: Base-Base interactions energy: -430.114 where: short stacking energy: -165.762 Base-Backbone interact. energy: -0.000 local terms energy: -160.708576 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -48.994 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: 1 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -587.049819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.049819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.722257 (E_RNA) where: Base-Base interactions energy: -421.367 where: short stacking energy: -161.666 Base-Backbone interact. energy: -0.123 local terms energy: -166.231835 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -28.623 tors. eta vs tors. theta energy: -51.706 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: 4, replica: 3 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -579.493141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.493141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.938113 (E_RNA) where: Base-Base interactions energy: -421.690 where: short stacking energy: -158.305 Base-Backbone interact. energy: -0.239 local terms energy: -158.009365 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -530.822867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.822867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.457329 (E_RNA) where: Base-Base interactions energy: -389.897 where: short stacking energy: -143.760 Base-Backbone interact. energy: -0.552 local terms energy: -141.007966 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -40.851 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: 6, replica: 2 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -544.887677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.887677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.466446 (E_RNA) where: Base-Base interactions energy: -411.255 where: short stacking energy: -155.682 Base-Backbone interact. energy: 0.300 local terms energy: -134.511243 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -40.691 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -521.034922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.034922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.008654 (E_RNA) where: Base-Base interactions energy: -383.459 where: short stacking energy: -142.887 Base-Backbone interact. energy: 1.831 local terms energy: -140.380376 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -39.960 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -508.872222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.872222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.171046 (E_RNA) where: Base-Base interactions energy: -382.845 where: short stacking energy: -138.428 Base-Backbone interact. energy: 0.308 local terms energy: -126.633849 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -39.538 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -483.438152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.438152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.696795 (E_RNA) where: Base-Base interactions energy: -361.748 where: short stacking energy: -136.559 Base-Backbone interact. energy: -0.067 local terms energy: -129.880944 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -19.068 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -36.792 Dist. restrs. and SS energy: 8.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -354.695352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.695352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.356874 (E_RNA) where: Base-Base interactions energy: -262.096 where: short stacking energy: -87.008 Base-Backbone interact. energy: -0.530 local terms energy: -103.730896 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -5.137 tors. eta vs tors. theta energy: -24.700 Dist. restrs. and SS energy: 11.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -601.587195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.587195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.760109 (E_RNA) where: Base-Base interactions energy: -442.957 where: short stacking energy: -167.098 Base-Backbone interact. energy: -0.001 local terms energy: -158.802544 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -50.931 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -575.081316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.081316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.280651 (E_RNA) where: Base-Base interactions energy: -427.810 where: short stacking energy: -161.236 Base-Backbone interact. energy: -0.283 local terms energy: -147.338094 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -43.182 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -586.599865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.599865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.053405 (E_RNA) where: Base-Base interactions energy: -424.868 where: short stacking energy: -164.304 Base-Backbone interact. energy: -0.002 local terms energy: -162.183790 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -573.958325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.958325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.133908 (E_RNA) where: Base-Base interactions energy: -417.458 where: short stacking energy: -155.164 Base-Backbone interact. energy: 0.574 local terms energy: -157.249148 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -552.892829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.892829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.265293 (E_RNA) where: Base-Base interactions energy: -410.587 where: short stacking energy: -149.388 Base-Backbone interact. energy: -0.095 local terms energy: -142.583855 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -43.784 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -523.259745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.259745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.881429 (E_RNA) where: Base-Base interactions energy: -381.040 where: short stacking energy: -143.828 Base-Backbone interact. energy: -0.528 local terms energy: -142.314354 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -37.986 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -542.121543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.121543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.700423 (E_RNA) where: Base-Base interactions energy: -400.685 where: short stacking energy: -151.637 Base-Backbone interact. energy: 1.491 local terms energy: -143.505937 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -37.826 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -498.883868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.883868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.543288 (E_RNA) where: Base-Base interactions energy: -377.916 where: short stacking energy: -130.337 Base-Backbone interact. energy: 0.264 local terms energy: -124.890833 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -38.424 Dist. restrs. and SS energy: 3.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -479.141830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.141830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.340753 (E_RNA) where: Base-Base interactions energy: -359.900 where: short stacking energy: -137.985 Base-Backbone interact. energy: 0.457 local terms energy: -122.897822 where: bonds (distance) C4'-P energy: -14.555 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -40.725 Dist. restrs. and SS energy: 3.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -336.094991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.094991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.373811 (E_RNA) where: Base-Base interactions energy: -247.867 where: short stacking energy: -82.251 Base-Backbone interact. energy: -0.776 local terms energy: -101.648632 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -9.900 tors. eta vs tors. theta energy: -22.481 Dist. restrs. and SS energy: 11.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.918 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -593.965038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.965038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.201701 (E_RNA) where: Base-Base interactions energy: -436.521 where: short stacking energy: -172.374 Base-Backbone interact. energy: -0.000 local terms energy: -157.680323 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -49.983 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: 1 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -593.928316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.928316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.102270 (E_RNA) where: Base-Base interactions energy: -435.719 where: short stacking energy: -165.439 Base-Backbone interact. energy: -0.127 local terms energy: -158.255818 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -48.264 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: 139 Temperature: 1.000000 Total energy: -555.809975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.809975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.080078 (E_RNA) where: Base-Base interactions energy: -410.300 where: short stacking energy: -148.467 Base-Backbone interact. energy: -0.214 local terms energy: -145.565588 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -45.288 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -577.803526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.803526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.114500 (E_RNA) where: Base-Base interactions energy: -427.597 where: short stacking energy: -164.278 Base-Backbone interact. energy: -0.021 local terms energy: -150.496361 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -51.139 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -543.269990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.269990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.631542 (E_RNA) where: Base-Base interactions energy: -404.780 where: short stacking energy: -143.338 Base-Backbone interact. energy: 1.987 local terms energy: -141.839241 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -42.597 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -527.452718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.452718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.326260 (E_RNA) where: Base-Base interactions energy: -390.661 where: short stacking energy: -137.140 Base-Backbone interact. energy: -1.026 local terms energy: -138.639611 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -38.073 Dist. restrs. and SS energy: 2.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -511.692340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.692340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.227086 (E_RNA) where: Base-Base interactions energy: -378.347 where: short stacking energy: -138.166 Base-Backbone interact. energy: 0.576 local terms energy: -137.456353 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -39.047 Dist. restrs. and SS energy: 3.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -491.845393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.845393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.302892 (E_RNA) where: Base-Base interactions energy: -378.346 where: short stacking energy: -138.951 Base-Backbone interact. energy: 3.273 local terms energy: -117.229795 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -38.070 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: 9, replica: 4 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -472.596777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.596777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.298562 (E_RNA) where: Base-Base interactions energy: -349.217 where: short stacking energy: -125.464 Base-Backbone interact. energy: 3.512 local terms energy: -131.592901 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -34.503 Dist. restrs. and SS energy: 4.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -341.158247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.158247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.660726 (E_RNA) where: Base-Base interactions energy: -248.162 where: short stacking energy: -84.096 Base-Backbone interact. energy: -0.792 local terms energy: -102.706500 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -23.618 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -19.988 Dist. restrs. and SS energy: 10.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -603.745169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.745169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.417355 (E_RNA) where: Base-Base interactions energy: -432.960 where: short stacking energy: -167.343 Base-Backbone interact. energy: -0.179 local terms energy: -171.278074 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -34.840 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -27.264 tors. eta vs tors. theta energy: -48.945 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: 2, replica: 1 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -585.172428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.172428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.419110 (E_RNA) where: Base-Base interactions energy: -425.639 where: short stacking energy: -166.080 Base-Backbone interact. energy: -0.160 local terms energy: -159.619814 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -586.627077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.627077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.977357 (E_RNA) where: Base-Base interactions energy: -425.945 where: short stacking energy: -158.983 Base-Backbone interact. energy: -0.009 local terms energy: -161.023184 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -51.656 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: 9 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -556.854794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.854794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.277842 (E_RNA) where: Base-Base interactions energy: -404.875 where: short stacking energy: -152.711 Base-Backbone interact. energy: -0.247 local terms energy: -152.155971 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -41.175 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: 5, replica: 2 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -551.178098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.178098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.776777 (E_RNA) where: Base-Base interactions energy: -411.183 where: short stacking energy: -151.215 Base-Backbone interact. energy: 2.784 local terms energy: -143.377760 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -34.847 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -47.820 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -537.059664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.059664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.111072 (E_RNA) where: Base-Base interactions energy: -389.678 where: short stacking energy: -139.644 Base-Backbone interact. energy: -0.592 local terms energy: -147.841952 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -33.301 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -37.944 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: 7, replica: 5 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -512.810583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.810583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.533433 (E_RNA) where: Base-Base interactions energy: -376.570 where: short stacking energy: -136.604 Base-Backbone interact. energy: -0.368 local terms energy: -136.595515 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -37.223 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -503.433299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.433299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.501700 (E_RNA) where: Base-Base interactions energy: -366.774 where: short stacking energy: -130.816 Base-Backbone interact. energy: -0.100 local terms energy: -140.627832 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -39.576 Dist. restrs. and SS energy: 4.068 (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: 4 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -482.007751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.007751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.838894 (E_RNA) where: Base-Base interactions energy: -362.430 where: short stacking energy: -135.082 Base-Backbone interact. energy: -1.114 local terms energy: -123.294615 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -19.548 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -38.524 Dist. restrs. and SS energy: 4.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -360.659792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.659792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.093835 (E_RNA) where: Base-Base interactions energy: -264.836 where: short stacking energy: -98.643 Base-Backbone interact. energy: -0.510 local terms energy: -109.477532 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -25.594 Dist. restrs. and SS energy: 13.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -602.391565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.391565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.602105 (E_RNA) where: Base-Base interactions energy: -433.420 where: short stacking energy: -167.400 Base-Backbone interact. energy: -0.005 local terms energy: -169.177215 where: bonds (distance) C4'-P energy: -31.919 bonds (distance) P-C4' energy: -33.024 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -53.310 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: 1 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -596.912494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.912494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.074020 (E_RNA) where: Base-Base interactions energy: -439.088 where: short stacking energy: -170.237 Base-Backbone interact. energy: -0.004 local terms energy: -157.982144 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -50.421 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: 141 Temperature: 1.000000 Total energy: -583.551188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.551188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.618597 (E_RNA) where: Base-Base interactions energy: -433.282 where: short stacking energy: -163.420 Base-Backbone interact. energy: -0.308 local terms energy: -150.028791 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -565.072927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.072927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.249189 (E_RNA) where: Base-Base interactions energy: -408.039 where: short stacking energy: -153.625 Base-Backbone interact. energy: -0.243 local terms energy: -156.967433 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -46.971 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -567.708907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.708907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.928965 (E_RNA) where: Base-Base interactions energy: -419.050 where: short stacking energy: -157.155 Base-Backbone interact. energy: -0.001 local terms energy: -148.877793 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -530.744001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.744001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.472439 (E_RNA) where: Base-Base interactions energy: -388.971 where: short stacking energy: -143.637 Base-Backbone interact. energy: 5.356 local terms energy: -153.856804 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -38.504 Dist. restrs. and SS energy: 6.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -517.295231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.295231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.525201 (E_RNA) where: Base-Base interactions energy: -386.882 where: short stacking energy: -142.242 Base-Backbone interact. energy: -0.437 local terms energy: -132.205749 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -37.007 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -488.816628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.816628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.357030 (E_RNA) where: Base-Base interactions energy: -358.254 where: short stacking energy: -124.772 Base-Backbone interact. energy: -0.966 local terms energy: -131.136408 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -36.850 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -492.899943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.899943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.416642 (E_RNA) where: Base-Base interactions energy: -371.065 where: short stacking energy: -137.903 Base-Backbone interact. energy: 1.616 local terms energy: -123.967494 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -17.363 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -37.622 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: 10, replica: 7 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -356.743792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.743792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.379397 (E_RNA) where: Base-Base interactions energy: -272.322 where: short stacking energy: -96.678 Base-Backbone interact. energy: -0.731 local terms energy: -102.304907 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -18.061 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -21.948 Dist. restrs. and SS energy: 17.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -603.252785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.252785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.522257 (E_RNA) where: Base-Base interactions energy: -436.708 where: short stacking energy: -169.847 Base-Backbone interact. energy: -0.001 local terms energy: -166.813803 where: bonds (distance) C4'-P energy: -33.314 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -49.834 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: 8 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -589.521768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.521768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.048525 (E_RNA) where: Base-Base interactions energy: -435.971 where: short stacking energy: -173.231 Base-Backbone interact. energy: -0.003 local terms energy: -154.075050 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -50.770 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: 3, replica: 3 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -586.535842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.535842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.849335 (E_RNA) where: Base-Base interactions energy: -428.044 where: short stacking energy: -167.899 Base-Backbone interact. energy: -0.126 local terms energy: -158.679627 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -49.711 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: 9 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -565.870688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.870688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.061299 (E_RNA) where: Base-Base interactions energy: -413.644 where: short stacking energy: -154.637 Base-Backbone interact. energy: -0.125 local terms energy: -152.291801 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -43.956 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -564.290971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.290971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.821741 (E_RNA) where: Base-Base interactions energy: -411.910 where: short stacking energy: -154.211 Base-Backbone interact. energy: -0.003 local terms energy: -152.908429 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -49.769 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: 6, replica: 6 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -529.473112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.473112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.000669 (E_RNA) where: Base-Base interactions energy: -389.894 where: short stacking energy: -148.059 Base-Backbone interact. energy: -1.307 local terms energy: -142.799575 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -41.145 Dist. restrs. and SS energy: 4.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -516.571779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.571779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.550045 (E_RNA) where: Base-Base interactions energy: -382.511 where: short stacking energy: -134.547 Base-Backbone interact. energy: 1.817 local terms energy: -136.855937 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -40.733 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -505.603407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.603407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.762273 (E_RNA) where: Base-Base interactions energy: -378.869 where: short stacking energy: -142.005 Base-Backbone interact. energy: -0.578 local terms energy: -129.314963 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -38.392 Dist. restrs. and SS energy: 3.159 (S_DIST_RNA) chem. 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: -502.885630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.885630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.396217 (E_RNA) where: Base-Base interactions energy: -371.066 where: short stacking energy: -139.624 Base-Backbone interact. energy: -0.271 local terms energy: -132.059603 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -38.084 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -378.678428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.678428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.864571 (E_RNA) where: Base-Base interactions energy: -280.673 where: short stacking energy: -99.371 Base-Backbone interact. energy: -0.581 local terms energy: -109.144680 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -21.836 flat angles P-C4'-P energy: -9.827 tors. eta vs tors. theta energy: -26.570 Dist. restrs. and SS energy: 11.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -598.512679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.512679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.007499 (E_RNA) where: Base-Base interactions energy: -444.580 where: short stacking energy: -173.227 Base-Backbone interact. energy: -0.001 local terms energy: -154.426902 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -52.039 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: 2, replica: 8 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -594.063374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.063374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.138594 (E_RNA) where: Base-Base interactions energy: -431.173 where: short stacking energy: -164.019 Base-Backbone interact. energy: -0.002 local terms energy: -162.963361 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -50.032 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: 3 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -581.914197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.914197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.391791 (E_RNA) where: Base-Base interactions energy: -428.504 where: short stacking energy: -163.168 Base-Backbone interact. energy: -0.218 local terms energy: -153.670523 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -48.088 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: 2 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -593.592043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.592043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.849047 (E_RNA) where: Base-Base interactions energy: -435.638 where: short stacking energy: -168.398 Base-Backbone interact. energy: -0.002 local terms energy: -159.235804 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -561.115229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.115229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.024390 (E_RNA) where: Base-Base interactions energy: -412.385 where: short stacking energy: -153.837 Base-Backbone interact. energy: -0.268 local terms energy: -149.371451 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -44.788 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: 6, replica: 4 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -533.896154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.896154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.430920 (E_RNA) where: Base-Base interactions energy: -386.815 where: short stacking energy: -140.652 Base-Backbone interact. energy: 2.222 local terms energy: -149.838207 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -43.236 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: 6 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -519.421835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.421835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.231053 (E_RNA) where: Base-Base interactions energy: -384.302 where: short stacking energy: -138.976 Base-Backbone interact. energy: -0.340 local terms energy: -135.589118 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -39.326 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: 8, replica: 10 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -504.256239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.256239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.909972 (E_RNA) where: Base-Base interactions energy: -377.029 where: short stacking energy: -146.685 Base-Backbone interact. energy: 0.995 local terms energy: -128.875424 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -38.954 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: 143 Temperature: 1.300000 Total energy: -499.797153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.797153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.158029 (E_RNA) where: Base-Base interactions energy: -372.468 where: short stacking energy: -137.819 Base-Backbone interact. energy: 0.373 local terms energy: -129.062965 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -21.438 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -39.540 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -345.510868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.510868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.146225 (E_RNA) where: Base-Base interactions energy: -268.635 where: short stacking energy: -89.125 Base-Backbone interact. energy: 1.956 local terms energy: -98.467268 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -21.251 Dist. restrs. and SS energy: 19.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -602.276947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.276947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.718072 (E_RNA) where: Base-Base interactions energy: -438.037 where: short stacking energy: -170.747 Base-Backbone interact. energy: -0.590 local terms energy: -164.091090 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -594.924190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.924190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.164667 (E_RNA) where: Base-Base interactions energy: -429.679 where: short stacking energy: -160.356 Base-Backbone interact. energy: -0.001 local terms energy: -165.484240 where: bonds (distance) C4'-P energy: -33.136 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -50.982 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: 144 Temperature: 1.000000 Total energy: -583.170973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.170973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.801069 (E_RNA) where: Base-Base interactions energy: -439.149 where: short stacking energy: -172.031 Base-Backbone interact. energy: -0.001 local terms energy: -144.651527 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -568.878719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.878719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.126329 (E_RNA) where: Base-Base interactions energy: -424.419 where: short stacking energy: -161.504 Base-Backbone interact. energy: -0.004 local terms energy: -144.703032 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -552.696706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.696706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.942903 (E_RNA) where: Base-Base interactions energy: -411.684 where: short stacking energy: -154.047 Base-Backbone interact. energy: -0.067 local terms energy: -141.191624 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -44.089 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -516.966217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.966217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.395673 (E_RNA) where: Base-Base interactions energy: -375.408 where: short stacking energy: -141.064 Base-Backbone interact. energy: -0.765 local terms energy: -141.222685 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -39.174 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -520.613678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.613678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.894341 (E_RNA) where: Base-Base interactions energy: -388.941 where: short stacking energy: -141.685 Base-Backbone interact. energy: 0.285 local terms energy: -132.238249 where: bonds (distance) C4'-P energy: -14.172 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -40.733 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: 8, replica: 6 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -514.452844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.452844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.521209 (E_RNA) where: Base-Base interactions energy: -386.343 where: short stacking energy: -146.174 Base-Backbone interact. energy: -0.094 local terms energy: -129.084586 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -35.696 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -492.726604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.726604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.856061 (E_RNA) where: Base-Base interactions energy: -356.568 where: short stacking energy: -133.782 Base-Backbone interact. energy: -1.307 local terms energy: -138.980589 where: bonds (distance) C4'-P energy: -31.891 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -38.218 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: 10, replica: 7 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -379.374944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.374944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.981297 (E_RNA) where: Base-Base interactions energy: -282.692 where: short stacking energy: -87.438 Base-Backbone interact. energy: -0.712 local terms energy: -108.576995 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -20.402 Dist. restrs. and SS energy: 12.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -600.246345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.246345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.756424 (E_RNA) where: Base-Base interactions energy: -441.514 where: short stacking energy: -175.313 Base-Backbone interact. energy: -0.004 local terms energy: -159.238422 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -50.798 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: 2, replica: 2 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -592.254615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.254615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.135978 (E_RNA) where: Base-Base interactions energy: -428.387 where: short stacking energy: -165.229 Base-Backbone interact. energy: -0.002 local terms energy: -164.746868 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -52.161 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: 3, replica: 1 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -585.330319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.330319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.580343 (E_RNA) where: Base-Base interactions energy: -431.352 where: short stacking energy: -165.194 Base-Backbone interact. energy: -0.005 local terms energy: -154.223974 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -48.996 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: 9 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -555.728415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.728415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.304112 (E_RNA) where: Base-Base interactions energy: -405.067 where: short stacking energy: -153.466 Base-Backbone interact. energy: -0.050 local terms energy: -151.571957 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -48.027 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -577.323946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.323946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.447260 (E_RNA) where: Base-Base interactions energy: -421.885 where: short stacking energy: -159.677 Base-Backbone interact. energy: -0.039 local terms energy: -155.523789 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -51.940 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -539.129594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.129594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.135018 (E_RNA) where: Base-Base interactions energy: -402.241 where: short stacking energy: -153.327 Base-Backbone interact. energy: -0.851 local terms energy: -139.042449 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -41.551 Dist. restrs. and SS energy: 3.005 (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: 145 Temperature: 1.200000 Total energy: -500.216441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.216441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.251371 (E_RNA) where: Base-Base interactions energy: -378.332 where: short stacking energy: -131.331 Base-Backbone interact. energy: -1.652 local terms energy: -122.266731 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -37.534 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: 8, replica: 6 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -507.293141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.293141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.448754 (E_RNA) where: Base-Base interactions energy: -382.715 where: short stacking energy: -144.940 Base-Backbone interact. energy: -0.185 local terms energy: -125.549539 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -38.397 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -480.897735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.897735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.942976 (E_RNA) where: Base-Base interactions energy: -354.962 where: short stacking energy: -129.013 Base-Backbone interact. energy: 0.074 local terms energy: -128.054453 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -38.892 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: 10, replica: 7 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -325.202895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.202895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.752423 (E_RNA) where: Base-Base interactions energy: -238.488 where: short stacking energy: -83.019 Base-Backbone interact. energy: -0.396 local terms energy: -97.868590 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -20.126 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -24.128 Dist. restrs. and SS energy: 11.550 (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: 8 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -605.315577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.315577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.516796 (E_RNA) where: Base-Base interactions energy: -437.849 where: short stacking energy: -171.884 Base-Backbone interact. energy: -0.001 local terms energy: -167.667081 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -49.047 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: 2, replica: 2 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -586.993464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.993464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.507609 (E_RNA) where: Base-Base interactions energy: -432.719 where: short stacking energy: -169.451 Base-Backbone interact. energy: -0.001 local terms energy: -155.439532 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: 0.514 (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: 1 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -592.247102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.247102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.369817 (E_RNA) where: Base-Base interactions energy: -430.324 where: short stacking energy: -163.061 Base-Backbone interact. energy: -0.003 local terms energy: -162.043261 where: bonds (distance) C4'-P energy: -30.293 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -46.974 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: 146 Temperature: 1.050000 Total energy: -555.632340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.632340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.235791 (E_RNA) where: Base-Base interactions energy: -410.460 where: short stacking energy: -150.873 Base-Backbone interact. energy: -0.054 local terms energy: -145.721549 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -45.955 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: 5, replica: 10 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -549.622440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.622440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.032426 (E_RNA) where: Base-Base interactions energy: -410.063 where: short stacking energy: -149.596 Base-Backbone interact. energy: 0.366 local terms energy: -140.335438 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -41.495 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: 6, replica: 3 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -560.720903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.720903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.992515 (E_RNA) where: Base-Base interactions energy: -418.382 where: short stacking energy: -164.117 Base-Backbone interact. energy: -0.003 local terms energy: -142.607522 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -47.509 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: 7, replica: 6 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -518.693887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.693887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.447732 (E_RNA) where: Base-Base interactions energy: -388.342 where: short stacking energy: -144.472 Base-Backbone interact. energy: 1.492 local terms energy: -132.598000 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -38.632 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -490.898827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.898827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.424597 (E_RNA) where: Base-Base interactions energy: -362.679 where: short stacking energy: -127.511 Base-Backbone interact. energy: -0.271 local terms energy: -130.474802 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -38.498 Dist. restrs. and SS energy: 2.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -475.398987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.398987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.016034 (E_RNA) where: Base-Base interactions energy: -365.445 where: short stacking energy: -130.263 Base-Backbone interact. energy: -0.047 local terms energy: -115.524466 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -36.566 Dist. restrs. and SS energy: 5.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -366.272506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.272506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.832497 (E_RNA) where: Base-Base interactions energy: -291.601 where: short stacking energy: -97.952 Base-Backbone interact. energy: -0.152 local terms energy: -83.079792 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -19.393 flat angles P-C4'-P energy: -5.245 tors. eta vs tors. theta energy: -21.335 Dist. restrs. and SS energy: 8.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -596.940398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.940398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.276551 (E_RNA) where: Base-Base interactions energy: -437.054 where: short stacking energy: -171.790 Base-Backbone interact. energy: -0.001 local terms energy: -160.221607 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -33.206 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -52.091 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -592.133119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.133119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.453449 (E_RNA) where: Base-Base interactions energy: -438.123 where: short stacking energy: -170.457 Base-Backbone interact. energy: -0.021 local terms energy: -154.309611 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -574.483982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.483982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.072896 (E_RNA) where: Base-Base interactions energy: -417.442 where: short stacking energy: -161.131 Base-Backbone interact. energy: -0.001 local terms energy: -157.630075 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -48.678 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: 10 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -540.609621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.609621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.704862 (E_RNA) where: Base-Base interactions energy: -399.806 where: short stacking energy: -147.659 Base-Backbone interact. energy: -0.289 local terms energy: -140.609868 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -41.342 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -553.722509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.722509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.174480 (E_RNA) where: Base-Base interactions energy: -402.877 where: short stacking energy: -156.392 Base-Backbone interact. energy: -0.269 local terms energy: -151.672175 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -46.409 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -559.920624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.920624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.152927 (E_RNA) where: Base-Base interactions energy: -418.431 where: short stacking energy: -161.677 Base-Backbone interact. energy: -0.185 local terms energy: -141.537557 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -48.052 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -508.189843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.189843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.577845 (E_RNA) where: Base-Base interactions energy: -374.559 where: short stacking energy: -132.184 Base-Backbone interact. energy: -1.597 local terms energy: -132.421894 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -37.918 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -508.596652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.596652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.113812 (E_RNA) where: Base-Base interactions energy: -367.666 where: short stacking energy: -132.668 Base-Backbone interact. energy: -0.586 local terms energy: -140.861852 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -38.085 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: 5 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -464.102056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.102056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.462059 (E_RNA) where: Base-Base interactions energy: -342.271 where: short stacking energy: -134.989 Base-Backbone interact. energy: -1.013 local terms energy: -124.177798 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -37.787 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: 10, replica: 7 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -359.171161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.171161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.263524 (E_RNA) where: Base-Base interactions energy: -253.818 where: short stacking energy: -92.813 Base-Backbone interact. energy: -0.861 local terms energy: -112.584606 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -11.183 tors. eta vs tors. theta energy: -22.514 Dist. restrs. and SS energy: 8.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -610.052847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.052847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.379535 (E_RNA) where: Base-Base interactions energy: -443.513 where: short stacking energy: -170.582 Base-Backbone interact. energy: -0.001 local terms energy: -166.865281 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -52.554 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -600.327853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.327853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.689974 (E_RNA) where: Base-Base interactions energy: -436.285 where: short stacking energy: -165.771 Base-Backbone interact. energy: -0.006 local terms energy: -164.399192 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -554.358207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.358207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.743177 (E_RNA) where: Base-Base interactions energy: -409.213 where: short stacking energy: -151.374 Base-Backbone interact. energy: -1.022 local terms energy: -144.508230 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -41.513 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -570.403716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.403716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.950331 (E_RNA) where: Base-Base interactions energy: -433.868 where: short stacking energy: -167.612 Base-Backbone interact. energy: -0.306 local terms energy: -136.776147 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -49.419 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: 5, replica: 3 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -562.237552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.237552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.586333 (E_RNA) where: Base-Base interactions energy: -408.653 where: short stacking energy: -158.234 Base-Backbone interact. energy: -0.381 local terms energy: -153.552362 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -49.460 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: 9 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -548.399571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.399571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.034467 (E_RNA) where: Base-Base interactions energy: -403.472 where: short stacking energy: -154.165 Base-Backbone interact. energy: -0.135 local terms energy: -145.426919 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -47.605 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: 7, replica: 4 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -505.192694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.192694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.968361 (E_RNA) where: Base-Base interactions energy: -371.465 where: short stacking energy: -134.456 Base-Backbone interact. energy: -0.408 local terms energy: -136.095823 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -42.266 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -517.731096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.731096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.559554 (E_RNA) where: Base-Base interactions energy: -379.709 where: short stacking energy: -131.665 Base-Backbone interact. energy: 0.079 local terms energy: -138.929330 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -41.152 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: 9, replica: 5 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -475.549107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.549107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.092856 (E_RNA) where: Base-Base interactions energy: -364.847 where: short stacking energy: -130.810 Base-Backbone interact. energy: 1.514 local terms energy: -114.759312 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -38.523 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: 10, replica: 7 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -353.926325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.926325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.790214 (E_RNA) where: Base-Base interactions energy: -265.736 where: short stacking energy: -95.532 Base-Backbone interact. energy: -0.985 local terms energy: -96.068658 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -17.603 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -25.816 Dist. restrs. and SS energy: 8.864 (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: 8 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -605.973110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.973110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.201361 (E_RNA) where: Base-Base interactions energy: -435.207 where: short stacking energy: -169.344 Base-Backbone interact. energy: -0.122 local terms energy: -170.871668 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -27.494 tors. eta vs tors. theta energy: -50.231 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -556.070606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.070606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.969289 (E_RNA) where: Base-Base interactions energy: -415.227 where: short stacking energy: -160.770 Base-Backbone interact. energy: 0.362 local terms energy: -142.104363 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -41.435 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: 3, replica: 1 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -574.272481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.272481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.928581 (E_RNA) where: Base-Base interactions energy: -420.602 where: short stacking energy: -164.354 Base-Backbone interact. energy: -0.179 local terms energy: -154.146940 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -563.662997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.662997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.050249 (E_RNA) where: Base-Base interactions energy: -414.341 where: short stacking energy: -159.172 Base-Backbone interact. energy: 1.324 local terms energy: -151.032934 where: bonds (distance) C4'-P energy: -30.535 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -45.623 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: 2 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -567.765076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.765076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.585768 (E_RNA) where: Base-Base interactions energy: -419.426 where: short stacking energy: -158.763 Base-Backbone interact. energy: -0.005 local terms energy: -149.154521 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -51.038 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: 149 Temperature: 1.150000 Total energy: -546.237555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.237555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.561253 (E_RNA) where: Base-Base interactions energy: -408.669 where: short stacking energy: -154.995 Base-Backbone interact. energy: -0.006 local terms energy: -137.886865 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -19.208 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -48.255 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: 7, replica: 4 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -504.496525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.496525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.648719 (E_RNA) where: Base-Base interactions energy: -382.256 where: short stacking energy: -140.920 Base-Backbone interact. energy: 0.558 local terms energy: -126.950687 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -40.570 Dist. restrs. and SS energy: 4.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -520.124432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.124432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.226434 (E_RNA) where: Base-Base interactions energy: -381.168 where: short stacking energy: -140.543 Base-Backbone interact. energy: -0.476 local terms energy: -139.582796 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -37.028 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -487.406643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.406643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.763361 (E_RNA) where: Base-Base interactions energy: -359.829 where: short stacking energy: -125.511 Base-Backbone interact. energy: 0.275 local terms energy: -129.209328 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -37.971 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -361.477589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.477589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.293084 (E_RNA) where: Base-Base interactions energy: -262.369 where: short stacking energy: -97.449 Base-Backbone interact. energy: -1.189 local terms energy: -113.734875 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -28.099 Dist. restrs. and SS energy: 15.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -599.393308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.393308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.529322 (E_RNA) where: Base-Base interactions energy: -438.075 where: short stacking energy: -166.679 Base-Backbone interact. energy: -0.001 local terms energy: -161.453440 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -49.768 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: 10 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -564.134829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.134829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.410633 (E_RNA) where: Base-Base interactions energy: -412.154 where: short stacking energy: -154.917 Base-Backbone interact. energy: 0.010 local terms energy: -152.265818 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -39.061 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: 1 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -573.871968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.871968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.211003 (E_RNA) where: Base-Base interactions energy: -417.869 where: short stacking energy: -152.026 Base-Backbone interact. energy: -0.042 local terms energy: -156.300651 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -575.158159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.158159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.649036 (E_RNA) where: Base-Base interactions energy: -419.260 where: short stacking energy: -151.215 Base-Backbone interact. energy: -0.015 local terms energy: -156.374224 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -46.695 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: 9 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -568.121078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.121078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.464006 (E_RNA) where: Base-Base interactions energy: -421.620 where: short stacking energy: -162.923 Base-Backbone interact. energy: -0.003 local terms energy: -146.841751 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -49.780 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: 6, replica: 2 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -568.901105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.901105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.266402 (E_RNA) where: Base-Base interactions energy: -407.135 where: short stacking energy: -154.952 Base-Backbone interact. energy: -0.587 local terms energy: -161.544152 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -33.909 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -47.300 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -520.028902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.028902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.707884 (E_RNA) where: Base-Base interactions energy: -391.057 where: short stacking energy: -142.286 Base-Backbone interact. energy: -1.487 local terms energy: -128.164455 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -10.129 tors. eta vs tors. theta energy: -38.430 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -511.655984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.655984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.420949 (E_RNA) where: Base-Base interactions energy: -380.128 where: short stacking energy: -136.970 Base-Backbone interact. energy: -1.001 local terms energy: -131.292602 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -38.684 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -479.154074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.154074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.315843 (E_RNA) where: Base-Base interactions energy: -355.011 where: short stacking energy: -139.747 Base-Backbone interact. energy: 0.341 local terms energy: -130.646075 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -36.234 Dist. restrs. and SS energy: 6.162 (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: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -376.850906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.850906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.903589 (E_RNA) where: Base-Base interactions energy: -278.689 where: short stacking energy: -93.522 Base-Backbone interact. energy: -0.265 local terms energy: -110.950181 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -8.344 tors. eta vs tors. theta energy: -28.463 Dist. restrs. and SS energy: 13.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -601.563157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.563157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.671231 (E_RNA) where: Base-Base interactions energy: -432.244 where: short stacking energy: -168.488 Base-Backbone interact. energy: -0.041 local terms energy: -169.386418 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -28.846 tors. eta vs tors. theta energy: -52.086 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: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -592.016649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.016649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.471928 (E_RNA) where: Base-Base interactions energy: -431.317 where: short stacking energy: -163.980 Base-Backbone interact. energy: -0.003 local terms energy: -161.151826 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -51.440 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: 3, replica: 10 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -557.207116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.207116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.588978 (E_RNA) where: Base-Base interactions energy: -416.321 where: short stacking energy: -159.550 Base-Backbone interact. energy: 1.365 local terms energy: -142.633245 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -41.750 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: 3 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -581.392101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.392101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.656298 (E_RNA) where: Base-Base interactions energy: -427.358 where: short stacking energy: -161.222 Base-Backbone interact. energy: -0.024 local terms energy: -154.273868 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -564.883249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.883249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.774071 (E_RNA) where: Base-Base interactions energy: -411.407 where: short stacking energy: -165.827 Base-Backbone interact. energy: -0.004 local terms energy: -154.363115 where: bonds (distance) C4'-P energy: -30.191 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -46.758 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: 2 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -567.214212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.214212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.313667 (E_RNA) where: Base-Base interactions energy: -422.875 where: short stacking energy: -160.692 Base-Backbone interact. energy: -0.173 local terms energy: -144.265884 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -50.103 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: 6 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -525.409991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.409991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.953537 (E_RNA) where: Base-Base interactions energy: -390.029 where: short stacking energy: -142.987 Base-Backbone interact. energy: -0.440 local terms energy: -135.484520 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -36.656 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -501.440988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.440988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.438601 (E_RNA) where: Base-Base interactions energy: -382.968 where: short stacking energy: -141.636 Base-Backbone interact. energy: -1.442 local terms energy: -118.028892 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -14.148 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -39.459 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: 9, replica: 5 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -496.198564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.198564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.059164 (E_RNA) where: Base-Base interactions energy: -364.564 where: short stacking energy: -134.596 Base-Backbone interact. energy: -0.283 local terms energy: -133.211441 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -38.045 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -364.362402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.362402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.183044 (E_RNA) where: Base-Base interactions energy: -277.478 where: short stacking energy: -96.975 Base-Backbone interact. energy: 0.701 local terms energy: -96.405538 where: bonds (distance) C4'-P energy: -13.640 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -21.612 flat angles P-C4'-P energy: -10.598 tors. eta vs tors. theta energy: -26.555 Dist. restrs. and SS energy: 8.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -601.325396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.325396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.473742 (E_RNA) where: Base-Base interactions energy: -432.152 where: short stacking energy: -165.488 Base-Backbone interact. energy: 1.104 local terms energy: -171.434122 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -36.661 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.009 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -592.572808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.572808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.909838 (E_RNA) where: Base-Base interactions energy: -431.761 where: short stacking energy: -170.596 Base-Backbone interact. energy: 2.480 local terms energy: -163.629382 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -51.326 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: 3 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -588.932359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.932359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.079527 (E_RNA) where: Base-Base interactions energy: -421.383 where: short stacking energy: -157.254 Base-Backbone interact. energy: -0.001 local terms energy: -167.695148 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -554.168578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.168578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.278826 (E_RNA) where: Base-Base interactions energy: -399.988 where: short stacking energy: -149.738 Base-Backbone interact. energy: 1.297 local terms energy: -155.587655 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -40.714 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -569.216119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.216119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.508303 (E_RNA) where: Base-Base interactions energy: -415.439 where: short stacking energy: -153.971 Base-Backbone interact. energy: -0.044 local terms energy: -154.025279 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -32.600 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -48.144 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: 9 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -558.517602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.517602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.388828 (E_RNA) where: Base-Base interactions energy: -402.094 where: short stacking energy: -157.551 Base-Backbone interact. energy: -0.296 local terms energy: -156.998759 where: bonds (distance) C4'-P energy: -32.213 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -51.589 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: 7, replica: 4 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -522.802285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.802285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.340028 (E_RNA) where: Base-Base interactions energy: -389.986 where: short stacking energy: -144.473 Base-Backbone interact. energy: -0.036 local terms energy: -133.318186 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -38.677 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -509.856884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.856884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.229799 (E_RNA) where: Base-Base interactions energy: -386.318 where: short stacking energy: -140.113 Base-Backbone interact. energy: 2.048 local terms energy: -127.960066 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -39.775 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -493.517010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.517010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.468022 (E_RNA) where: Base-Base interactions energy: -362.258 where: short stacking energy: -130.089 Base-Backbone interact. energy: -0.427 local terms energy: -134.782774 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -37.170 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: 10, replica: 7 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -381.246017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.246017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.650877 (E_RNA) where: Base-Base interactions energy: -293.420 where: short stacking energy: -83.612 Base-Backbone interact. energy: 0.183 local terms energy: -96.413782 where: bonds (distance) C4'-P energy: -12.454 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -21.805 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: -28.397 Dist. restrs. and SS energy: 8.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -606.772694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.772694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.895977 (E_RNA) where: Base-Base interactions energy: -437.275 where: short stacking energy: -165.878 Base-Backbone interact. energy: -0.001 local terms energy: -170.519703 where: bonds (distance) C4'-P energy: -31.927 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -50.735 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -589.518454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.518454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.691004 (E_RNA) where: Base-Base interactions energy: -430.393 where: short stacking energy: -161.609 Base-Backbone interact. energy: 1.088 local terms energy: -160.386361 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -50.548 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: 1 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -588.033216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.033216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.242527 (E_RNA) where: Base-Base interactions energy: -434.969 where: short stacking energy: -165.801 Base-Backbone interact. energy: -0.148 local terms energy: -153.125451 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -546.757182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.757182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.317054 (E_RNA) where: Base-Base interactions energy: -403.929 where: short stacking energy: -157.469 Base-Backbone interact. energy: 0.114 local terms energy: -143.502525 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -41.541 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -576.470788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.470788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.809579 (E_RNA) where: Base-Base interactions energy: -420.676 where: short stacking energy: -156.641 Base-Backbone interact. energy: -0.000 local terms energy: -156.133536 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -49.861 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: 9 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -557.784856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.784856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.400448 (E_RNA) where: Base-Base interactions energy: -408.940 where: short stacking energy: -155.363 Base-Backbone interact. energy: -0.007 local terms energy: -149.453549 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -47.208 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -519.053156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.053156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.754837 (E_RNA) where: Base-Base interactions energy: -393.276 where: short stacking energy: -142.650 Base-Backbone interact. energy: 2.833 local terms energy: -129.311768 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -37.772 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -500.485236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.485236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.362066 (E_RNA) where: Base-Base interactions energy: -371.804 where: short stacking energy: -135.515 Base-Backbone interact. energy: -1.224 local terms energy: -130.333891 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -37.378 Dist. restrs. and SS energy: 2.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -494.334524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.334524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.822238 (E_RNA) where: Base-Base interactions energy: -375.105 where: short stacking energy: -139.092 Base-Backbone interact. energy: -1.128 local terms energy: -123.588530 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -37.765 Dist. restrs. and SS energy: 5.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -397.766945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.766945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.424119 (E_RNA) where: Base-Base interactions energy: -292.763 where: short stacking energy: -105.701 Base-Backbone interact. energy: -0.692 local terms energy: -110.968954 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -19.972 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -29.821 Dist. restrs. and SS energy: 6.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -594.169193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.169193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.612558 (E_RNA) where: Base-Base interactions energy: -433.516 where: short stacking energy: -165.691 Base-Backbone interact. energy: -0.008 local terms energy: -161.089164 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -51.768 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: 2, replica: 8 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -596.670285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.670285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.062438 (E_RNA) where: Base-Base interactions energy: -426.354 where: short stacking energy: -169.352 Base-Backbone interact. energy: -0.001 local terms energy: -170.707713 where: bonds (distance) C4'-P energy: -29.669 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -50.931 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: 3, replica: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -594.922045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.922045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.060279 (E_RNA) where: Base-Base interactions energy: -433.217 where: short stacking energy: -169.621 Base-Backbone interact. energy: -0.001 local terms energy: -161.842866 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -51.202 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -530.261840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.261840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.511399 (E_RNA) where: Base-Base interactions energy: -387.737 where: short stacking energy: -146.867 Base-Backbone interact. energy: -0.546 local terms energy: -144.228189 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -38.765 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -575.539387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.539387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.597184 (E_RNA) where: Base-Base interactions energy: -414.548 where: short stacking energy: -156.198 Base-Backbone interact. energy: -0.001 local terms energy: -161.048626 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -48.233 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -564.680556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.680556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.304045 (E_RNA) where: Base-Base interactions energy: -403.414 where: short stacking energy: -152.320 Base-Backbone interact. energy: -0.002 local terms energy: -162.105329 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -51.043 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -502.213344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.213344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.886970 (E_RNA) where: Base-Base interactions energy: -384.193 where: short stacking energy: -140.337 Base-Backbone interact. energy: -1.649 local terms energy: -120.045716 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -38.021 Dist. restrs. and SS energy: 3.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -491.483121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.483121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.256680 (E_RNA) where: Base-Base interactions energy: -367.322 where: short stacking energy: -141.535 Base-Backbone interact. energy: 0.255 local terms energy: -127.189820 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -35.033 Dist. restrs. and SS energy: 2.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -514.887111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.887111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.084538 (E_RNA) where: Base-Base interactions energy: -382.946 where: short stacking energy: -133.453 Base-Backbone interact. energy: -2.872 local terms energy: -130.266797 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -38.862 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -370.993350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.993350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.596842 (E_RNA) where: Base-Base interactions energy: -288.870 where: short stacking energy: -100.348 Base-Backbone interact. energy: -1.928 local terms energy: -88.799327 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -15.835 flat angles C4'-P-C4' energy: -16.549 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: -26.499 Dist. restrs. and SS energy: 8.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -593.449681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.449681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.248835 (E_RNA) where: Base-Base interactions energy: -432.878 where: short stacking energy: -165.144 Base-Backbone interact. energy: -0.041 local terms energy: -161.329913 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -51.193 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: 2, replica: 8 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -589.935513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.935513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.407311 (E_RNA) where: Base-Base interactions energy: -435.246 where: short stacking energy: -169.621 Base-Backbone interact. energy: -0.001 local terms energy: -155.160315 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -48.865 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: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -580.076249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.076249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.459025 (E_RNA) where: Base-Base interactions energy: -424.775 where: short stacking energy: -162.947 Base-Backbone interact. energy: -0.289 local terms energy: -155.395572 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -48.588 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: 4, replica: 2 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -581.679887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.679887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.019181 (E_RNA) where: Base-Base interactions energy: -423.931 where: short stacking energy: -163.471 Base-Backbone interact. energy: -0.001 local terms energy: -159.586542 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.499 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -535.086389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.086389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.608557 (E_RNA) where: Base-Base interactions energy: -401.834 where: short stacking energy: -144.634 Base-Backbone interact. energy: -0.286 local terms energy: -133.488403 where: bonds (distance) C4'-P energy: -11.785 bonds (distance) P-C4' energy: -31.821 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -39.487 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: 6, replica: 9 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -575.125984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.125984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.506919 (E_RNA) where: Base-Base interactions energy: -409.889 where: short stacking energy: -159.231 Base-Backbone interact. energy: -0.025 local terms energy: -165.593235 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -52.814 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -496.830473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.830473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.685169 (E_RNA) where: Base-Base interactions energy: -379.426 where: short stacking energy: -140.598 Base-Backbone interact. energy: -1.484 local terms energy: -119.774933 where: bonds (distance) C4'-P energy: -12.828 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -22.814 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -41.284 Dist. restrs. and SS energy: 3.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -505.938267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.938267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.609130 (E_RNA) where: Base-Base interactions energy: -386.668 where: short stacking energy: -142.653 Base-Backbone interact. energy: -0.121 local terms energy: -119.820362 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -23.455 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -35.195 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -485.744990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.744990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.136904 (E_RNA) where: Base-Base interactions energy: -365.592 where: short stacking energy: -135.312 Base-Backbone interact. energy: 0.661 local terms energy: -123.205614 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -35.364 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -384.208491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.208491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.122135 (E_RNA) where: Base-Base interactions energy: -294.350 where: short stacking energy: -107.652 Base-Backbone interact. energy: -0.396 local terms energy: -98.376026 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -11.983 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -25.243 Dist. restrs. and SS energy: 8.914 (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: 3 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -594.297153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.297153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.594880 (E_RNA) where: Base-Base interactions energy: -430.191 where: short stacking energy: -166.133 Base-Backbone interact. energy: -0.020 local terms energy: -164.383628 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -51.620 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: 8 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -589.099648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.099648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.498016 (E_RNA) where: Base-Base interactions energy: -431.196 where: short stacking energy: -165.529 Base-Backbone interact. energy: -0.012 local terms energy: -158.289459 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -49.944 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -591.360663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.360663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.804124 (E_RNA) where: Base-Base interactions energy: -430.392 where: short stacking energy: -170.241 Base-Backbone interact. energy: -0.156 local terms energy: -161.256278 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -579.738061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.738061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.935550 (E_RNA) where: Base-Base interactions energy: -435.393 where: short stacking energy: -167.237 Base-Backbone interact. energy: -0.000 local terms energy: -144.658298 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -579.109965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.109965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.684437 (E_RNA) where: Base-Base interactions energy: -426.245 where: short stacking energy: -158.608 Base-Backbone interact. energy: -0.027 local terms energy: -153.413049 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -526.579193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.579193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.846112 (E_RNA) where: Base-Base interactions energy: -387.051 where: short stacking energy: -136.528 Base-Backbone interact. energy: 0.974 local terms energy: -141.768741 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -41.194 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -505.671875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.671875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.467788 (E_RNA) where: Base-Base interactions energy: -372.607 where: short stacking energy: -137.548 Base-Backbone interact. energy: 0.005 local terms energy: -133.866127 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -36.492 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -495.429662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.429662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.361074 (E_RNA) where: Base-Base interactions energy: -367.240 where: short stacking energy: -133.615 Base-Backbone interact. energy: -0.308 local terms energy: -132.813470 where: bonds (distance) C4'-P energy: -32.524 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -17.728 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -34.805 Dist. restrs. and SS energy: 4.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -500.327277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.327277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.963799 (E_RNA) where: Base-Base interactions energy: -364.309 where: short stacking energy: -134.371 Base-Backbone interact. energy: -0.532 local terms energy: -137.122143 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -39.227 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -377.755307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.755307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.141543 (E_RNA) where: Base-Base interactions energy: -296.310 where: short stacking energy: -96.038 Base-Backbone interact. energy: -0.203 local terms energy: -84.628726 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: 2.620 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -25.248 Dist. restrs. and SS energy: 3.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -592.137450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.137450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.387781 (E_RNA) where: Base-Base interactions energy: -434.180 where: short stacking energy: -163.986 Base-Backbone interact. energy: -0.018 local terms energy: -158.189785 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -52.451 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: 1 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -593.188074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.188074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.293898 (E_RNA) where: Base-Base interactions energy: -435.454 where: short stacking energy: -169.153 Base-Backbone interact. energy: -0.000 local terms energy: -157.839797 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -591.488022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.488022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.903710 (E_RNA) where: Base-Base interactions energy: -436.354 where: short stacking energy: -170.219 Base-Backbone interact. energy: -0.212 local terms energy: -155.337407 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -573.874216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.874216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.525000 (E_RNA) where: Base-Base interactions energy: -422.021 where: short stacking energy: -160.952 Base-Backbone interact. energy: -0.010 local terms energy: -152.618005 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -51.506 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -566.275814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.275814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.333715 (E_RNA) where: Base-Base interactions energy: -417.711 where: short stacking energy: -157.319 Base-Backbone interact. energy: -0.001 local terms energy: -150.337292 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -19.559 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -51.002 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.715 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -527.327436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.327436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.289373 (E_RNA) where: Base-Base interactions energy: -386.076 where: short stacking energy: -141.639 Base-Backbone interact. energy: -1.593 local terms energy: -140.619825 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -37.424 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: 7, replica: 10 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -516.683751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.683751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.722134 (E_RNA) where: Base-Base interactions energy: -381.746 where: short stacking energy: -142.425 Base-Backbone interact. energy: 3.812 local terms energy: -143.787846 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -38.676 Dist. restrs. and SS energy: 5.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -497.625592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.625592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.894844 (E_RNA) where: Base-Base interactions energy: -364.833 where: short stacking energy: -135.309 Base-Backbone interact. energy: -0.337 local terms energy: -136.724414 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -36.236 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: 9, replica: 6 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -497.792204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.792204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.046001 (E_RNA) where: Base-Base interactions energy: -372.685 where: short stacking energy: -137.858 Base-Backbone interact. energy: 0.625 local terms energy: -127.985210 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -36.825 Dist. restrs. and SS energy: 2.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -403.749203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.749203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.790470 (E_RNA) where: Base-Base interactions energy: -287.999 where: short stacking energy: -103.683 Base-Backbone interact. energy: -1.274 local terms energy: -122.517245 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -31.886 Dist. restrs. and SS energy: 8.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -596.808538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.808538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.058410 (E_RNA) where: Base-Base interactions energy: -433.284 where: short stacking energy: -164.620 Base-Backbone interact. energy: -0.296 local terms energy: -163.478033 where: bonds (distance) C4'-P energy: -30.404 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -50.610 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: 1 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -594.286726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.286726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.083527 (E_RNA) where: Base-Base interactions energy: -429.087 where: short stacking energy: -161.309 Base-Backbone interact. energy: -0.006 local terms energy: -165.990008 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -51.240 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -590.385872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.385872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.642727 (E_RNA) where: Base-Base interactions energy: -432.685 where: short stacking energy: -168.212 Base-Backbone interact. energy: -0.156 local terms energy: -157.832145 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -51.406 Dist. restrs. and SS energy: 0.257 (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: 9 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -579.086851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.086851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.264026 (E_RNA) where: Base-Base interactions energy: -427.391 where: short stacking energy: -163.800 Base-Backbone interact. energy: -0.008 local terms energy: -151.865366 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -47.237 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -563.366584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.366584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.977377 (E_RNA) where: Base-Base interactions energy: -418.791 where: short stacking energy: -162.622 Base-Backbone interact. energy: -0.007 local terms energy: -145.360162 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -516.823334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.823334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.745231 (E_RNA) where: Base-Base interactions energy: -381.804 where: short stacking energy: -145.338 Base-Backbone interact. energy: 0.527 local terms energy: -137.467797 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -37.759 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -514.430740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.430740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.273260 (E_RNA) where: Base-Base interactions energy: -386.664 where: short stacking energy: -143.604 Base-Backbone interact. energy: 0.752 local terms energy: -129.360694 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -39.377 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -483.335074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.335074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.357516 (E_RNA) where: Base-Base interactions energy: -356.651 where: short stacking energy: -129.964 Base-Backbone interact. energy: 0.507 local terms energy: -132.297801 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -35.325 Dist. restrs. and SS energy: 5.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -504.018833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.018833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.226816 (E_RNA) where: Base-Base interactions energy: -368.690 where: short stacking energy: -133.002 Base-Backbone interact. energy: 0.809 local terms energy: -137.345141 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -39.394 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -407.207741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.207741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.269114 (E_RNA) where: Base-Base interactions energy: -309.651 where: short stacking energy: -105.596 Base-Backbone interact. energy: -0.100 local terms energy: -106.518162 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -16.255 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -29.321 Dist. restrs. and SS energy: 9.061 (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: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -606.172156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.172156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.264591 (E_RNA) where: Base-Base interactions energy: -442.564 where: short stacking energy: -170.610 Base-Backbone interact. energy: -0.018 local terms energy: -163.682204 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -52.207 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -592.891760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.891760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.035903 (E_RNA) where: Base-Base interactions energy: -432.139 where: short stacking energy: -164.830 Base-Backbone interact. energy: -0.001 local terms energy: -160.896522 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -50.097 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: 1 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -584.814558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.814558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.395117 (E_RNA) where: Base-Base interactions energy: -426.996 where: short stacking energy: -168.184 Base-Backbone interact. energy: -0.001 local terms energy: -158.397907 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -51.559 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -576.314975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.314975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.536613 (E_RNA) where: Base-Base interactions energy: -418.598 where: short stacking energy: -163.971 Base-Backbone interact. energy: -0.001 local terms energy: -157.937515 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -580.563423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.563423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.707173 (E_RNA) where: Base-Base interactions energy: -424.501 where: short stacking energy: -166.350 Base-Backbone interact. energy: -0.002 local terms energy: -156.204291 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -51.112 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -507.217159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.217159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.073857 (E_RNA) where: Base-Base interactions energy: -375.601 where: short stacking energy: -139.861 Base-Backbone interact. energy: -0.291 local terms energy: -133.182108 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -38.541 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -499.003185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.003185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.466515 (E_RNA) where: Base-Base interactions energy: -376.618 where: short stacking energy: -133.314 Base-Backbone interact. energy: 1.739 local terms energy: -126.587066 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -24.251 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -38.103 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -504.883208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.883208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.004824 (E_RNA) where: Base-Base interactions energy: -369.997 where: short stacking energy: -133.887 Base-Backbone interact. energy: 0.386 local terms energy: -136.393736 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -34.903 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -486.187152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.187152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.487876 (E_RNA) where: Base-Base interactions energy: -361.988 where: short stacking energy: -130.912 Base-Backbone interact. energy: -0.256 local terms energy: -132.427133 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -39.909 Dist. restrs. and SS energy: 7.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -395.809665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.809665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.271407 (E_RNA) where: Base-Base interactions energy: -302.210 where: short stacking energy: -117.002 Base-Backbone interact. energy: 5.564 local terms energy: -105.625296 where: bonds (distance) C4'-P energy: -11.024 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -25.754 Dist. restrs. and SS energy: 6.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -603.179580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.179580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.455663 (E_RNA) where: Base-Base interactions energy: -438.321 where: short stacking energy: -169.798 Base-Backbone interact. energy: -0.001 local terms energy: -165.359853 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -28.220 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -590.133431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.133431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.500431 (E_RNA) where: Base-Base interactions energy: -427.189 where: short stacking energy: -163.989 Base-Backbone interact. energy: -0.003 local terms energy: -163.308375 where: bonds (distance) C4'-P energy: -32.214 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -50.111 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: 1 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -579.013504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.013504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.195596 (E_RNA) where: Base-Base interactions energy: -421.682 where: short stacking energy: -155.913 Base-Backbone interact. energy: 0.234 local terms energy: -157.747269 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -51.018 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: 2 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -572.455400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.455400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.103568 (E_RNA) where: Base-Base interactions energy: -423.159 where: short stacking energy: -161.739 Base-Backbone interact. energy: -0.000 local terms energy: -149.943997 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -51.612 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -574.062608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.062608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.356473 (E_RNA) where: Base-Base interactions energy: -421.389 where: short stacking energy: -159.065 Base-Backbone interact. energy: -0.711 local terms energy: -152.256350 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -48.406 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: 10 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -516.552874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.552874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.306495 (E_RNA) where: Base-Base interactions energy: -382.209 where: short stacking energy: -132.530 Base-Backbone interact. energy: -0.609 local terms energy: -138.488853 where: bonds (distance) C4'-P energy: -31.373 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -37.540 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: 7, replica: 6 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -512.827950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.827950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.618501 (E_RNA) where: Base-Base interactions energy: -384.128 where: short stacking energy: -140.194 Base-Backbone interact. energy: -0.509 local terms energy: -132.981464 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -39.445 Dist. restrs. and SS energy: 4.791 (S_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: 160 Temperature: 1.250000 Total energy: -497.121954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.121954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.108249 (E_RNA) where: Base-Base interactions energy: -377.728 where: short stacking energy: -143.420 Base-Backbone interact. energy: -1.330 local terms energy: -120.049693 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -37.853 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -500.897149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.897149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.858073 (E_RNA) where: Base-Base interactions energy: -370.664 where: short stacking energy: -124.699 Base-Backbone interact. energy: -1.034 local terms energy: -131.160736 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -38.112 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: 10, replica: 7 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -416.620870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.620870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.961239 (E_RNA) where: Base-Base interactions energy: -301.418 where: short stacking energy: -114.742 Base-Backbone interact. energy: -0.348 local terms energy: -121.195352 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -30.999 Dist. restrs. and SS energy: 6.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -601.977325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.977325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.142257 (E_RNA) where: Base-Base interactions energy: -436.188 where: short stacking energy: -167.831 Base-Backbone interact. energy: -0.001 local terms energy: -166.140452 where: bonds (distance) C4'-P energy: -30.339 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -593.806386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.806386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.140222 (E_RNA) where: Base-Base interactions energy: -430.607 where: short stacking energy: -167.087 Base-Backbone interact. energy: -0.008 local terms energy: -163.525756 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -579.800568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.800568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.080212 (E_RNA) where: Base-Base interactions energy: -432.771 where: short stacking energy: -165.573 Base-Backbone interact. energy: -0.002 local terms energy: -147.307584 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -47.589 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: 9 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -576.476478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.476478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.664050 (E_RNA) where: Base-Base interactions energy: -423.079 where: short stacking energy: -158.433 Base-Backbone interact. energy: -0.165 local terms energy: -153.419810 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -50.364 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: 161 Temperature: 1.100000 Total energy: -577.296061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.296061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.383591 (E_RNA) where: Base-Base interactions energy: -425.315 where: short stacking energy: -165.441 Base-Backbone interact. energy: -0.002 local terms energy: -152.066086 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -50.370 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: 6, replica: 6 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -511.632757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.632757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.037196 (E_RNA) where: Base-Base interactions energy: -385.837 where: short stacking energy: -142.199 Base-Backbone interact. energy: 1.126 local terms energy: -127.325531 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -16.828 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -38.725 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -510.884507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.884507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.672647 (E_RNA) where: Base-Base interactions energy: -374.432 where: short stacking energy: -142.947 Base-Backbone interact. energy: -1.345 local terms energy: -139.896460 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -36.246 Dist. restrs. and SS energy: 4.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -501.796845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.796845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.977208 (E_RNA) where: Base-Base interactions energy: -370.027 where: short stacking energy: -137.541 Base-Backbone interact. energy: 0.044 local terms energy: -132.994634 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -39.797 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: 9, replica: 5 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -485.807178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.807178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.016706 (E_RNA) where: Base-Base interactions energy: -365.560 where: short stacking energy: -134.262 Base-Backbone interact. energy: 0.312 local terms energy: -123.768927 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -19.451 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -37.748 Dist. restrs. and SS energy: 3.210 (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: 7 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -422.199515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.199515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.815593 (E_RNA) where: Base-Base interactions energy: -315.967 where: short stacking energy: -116.224 Base-Backbone interact. energy: -0.134 local terms energy: -116.713792 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -29.657 Dist. restrs. and SS energy: 10.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -599.407895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.407895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.555645 (E_RNA) where: Base-Base interactions energy: -430.978 where: short stacking energy: -164.734 Base-Backbone interact. energy: -0.009 local terms energy: -168.568910 where: bonds (distance) C4'-P energy: -32.757 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -50.922 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -600.093462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.093462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.538727 (E_RNA) where: Base-Base interactions energy: -434.297 where: short stacking energy: -166.219 Base-Backbone interact. energy: -0.002 local terms energy: -166.239224 where: bonds (distance) C4'-P energy: -31.986 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -581.276339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.276339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.746041 (E_RNA) where: Base-Base interactions energy: -423.987 where: short stacking energy: -167.643 Base-Backbone interact. energy: -0.577 local terms energy: -157.182630 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -49.775 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: 4, replica: 9 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -576.749141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.749141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.052125 (E_RNA) where: Base-Base interactions energy: -428.834 where: short stacking energy: -166.612 Base-Backbone interact. energy: -0.001 local terms energy: -148.217509 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -50.784 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: 2 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -565.486351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.486351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.956165 (E_RNA) where: Base-Base interactions energy: -413.881 where: short stacking energy: -158.237 Base-Backbone interact. energy: -0.002 local terms energy: -152.073160 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -48.219 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: 6 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -526.980963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.980963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.651079 (E_RNA) where: Base-Base interactions energy: -393.443 where: short stacking energy: -142.202 Base-Backbone interact. energy: 4.058 local terms energy: -139.265989 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -36.420 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -516.377153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.377153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.659538 (E_RNA) where: Base-Base interactions energy: -387.830 where: short stacking energy: -146.534 Base-Backbone interact. energy: -0.466 local terms energy: -128.363723 where: bonds (distance) C4'-P energy: -14.224 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -39.935 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -490.205342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.205342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.596147 (E_RNA) where: Base-Base interactions energy: -362.189 where: short stacking energy: -144.111 Base-Backbone interact. energy: 1.951 local terms energy: -133.358001 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -38.772 Dist. restrs. and SS energy: 3.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -433.051076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.051076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.706192 (E_RNA) where: Base-Base interactions energy: -309.480 where: short stacking energy: -110.761 Base-Backbone interact. energy: 1.466 local terms energy: -129.691705 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -11.182 tors. eta vs tors. theta energy: -34.339 Dist. restrs. and SS energy: 4.655 (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: 5 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -487.469453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.469453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.534447 (E_RNA) where: Base-Base interactions energy: -368.534 where: short stacking energy: -135.592 Base-Backbone interact. energy: -0.161 local terms energy: -122.839589 where: bonds (distance) C4'-P energy: -13.499 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -37.182 Dist. restrs. and SS energy: 4.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -598.156072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.156072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.409855 (E_RNA) where: Base-Base interactions energy: -436.097 where: short stacking energy: -168.493 Base-Backbone interact. energy: 1.996 local terms energy: -164.327532 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -51.683 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -595.039981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.039981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.447301 (E_RNA) where: Base-Base interactions energy: -436.390 where: short stacking energy: -172.135 Base-Backbone interact. energy: -0.001 local terms energy: -159.057117 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -51.360 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: 8 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -594.649939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.649939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.931040 (E_RNA) where: Base-Base interactions energy: -437.888 where: short stacking energy: -166.212 Base-Backbone interact. energy: -0.001 local terms energy: -157.199231 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -51.059 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -582.995365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.995365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.196303 (E_RNA) where: Base-Base interactions energy: -435.580 where: short stacking energy: -164.266 Base-Backbone interact. energy: -0.001 local terms energy: -147.616156 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -563.973387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.973387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.266953 (E_RNA) where: Base-Base interactions energy: -427.696 where: short stacking energy: -162.688 Base-Backbone interact. energy: -0.012 local terms energy: -136.559053 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -49.148 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: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -510.693759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.693759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.026354 (E_RNA) where: Base-Base interactions energy: -379.581 where: short stacking energy: -138.440 Base-Backbone interact. energy: -0.461 local terms energy: -134.983881 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -40.324 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: 7, replica: 6 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -509.124195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.124195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.067194 (E_RNA) where: Base-Base interactions energy: -380.580 where: short stacking energy: -137.575 Base-Backbone interact. energy: 3.891 local terms energy: -135.378032 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -40.876 Dist. restrs. and SS energy: 2.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -500.873056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.873056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.018688 (E_RNA) where: Base-Base interactions energy: -374.726 where: short stacking energy: -133.999 Base-Backbone interact. energy: -0.130 local terms energy: -128.162043 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -41.403 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -452.586534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.586534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.628417 (E_RNA) where: Base-Base interactions energy: -333.065 where: short stacking energy: -112.385 Base-Backbone interact. energy: -0.851 local terms energy: -123.712646 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -22.295 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -31.423 Dist. restrs. and SS energy: 5.042 (S_DIST_RNA) chem. 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: -461.583734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.583734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.499296 (E_RNA) where: Base-Base interactions energy: -351.246 where: short stacking energy: -125.454 Base-Backbone interact. energy: 3.045 local terms energy: -118.298125 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -36.118 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: 1, replica: 1 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -600.785651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.785651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.046605 (E_RNA) where: Base-Base interactions energy: -438.099 where: short stacking energy: -167.941 Base-Backbone interact. energy: -0.000 local terms energy: -162.947246 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -587.097517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.097517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.600508 (E_RNA) where: Base-Base interactions energy: -427.812 where: short stacking energy: -164.293 Base-Backbone interact. energy: -0.001 local terms energy: -161.962861 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -32.210 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -49.713 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.176 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -593.261179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.261179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.342753 (E_RNA) where: Base-Base interactions energy: -430.144 where: short stacking energy: -162.941 Base-Backbone interact. energy: -0.001 local terms energy: -163.197910 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -585.750775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.750775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.874246 (E_RNA) where: Base-Base interactions energy: -429.969 where: short stacking energy: -168.169 Base-Backbone interact. energy: -0.015 local terms energy: -155.890215 where: bonds (distance) C4'-P energy: -31.857 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -47.012 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -563.543467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.543467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.114842 (E_RNA) where: Base-Base interactions energy: -415.902 where: short stacking energy: -156.289 Base-Backbone interact. energy: -0.331 local terms energy: -147.881909 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -50.249 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: 4 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -514.117650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.117650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.896851 (E_RNA) where: Base-Base interactions energy: -373.026 where: short stacking energy: -143.654 Base-Backbone interact. energy: -0.016 local terms energy: -142.107634 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -28.446 tors. eta vs tors. theta energy: -40.018 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -509.787369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.787369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.915439 (E_RNA) where: Base-Base interactions energy: -374.378 where: short stacking energy: -136.042 Base-Backbone interact. energy: 3.829 local terms energy: -140.656287 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -40.452 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -503.566478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.566478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.426632 (E_RNA) where: Base-Base interactions energy: -376.090 where: short stacking energy: -138.002 Base-Backbone interact. energy: -0.718 local terms energy: -129.618657 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -16.486 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -36.624 Dist. restrs. and SS energy: 2.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -478.152886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.152886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.585995 (E_RNA) where: Base-Base interactions energy: -349.212 where: short stacking energy: -127.182 Base-Backbone interact. energy: -0.789 local terms energy: -129.585746 where: bonds (distance) C4'-P energy: -13.227 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -35.775 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: 10, replica: 7 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -418.908856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.908856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.132528 (E_RNA) where: Base-Base interactions energy: -308.373 where: short stacking energy: -116.300 Base-Backbone interact. energy: -1.074 local terms energy: -115.685998 where: bonds (distance) C4'-P energy: -6.609 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -33.511 Dist. restrs. and SS energy: 6.224 (S_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: 165 Temperature: 0.900000 Total energy: -604.977013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.977013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.121533 (E_RNA) where: Base-Base interactions energy: -441.906 where: short stacking energy: -169.975 Base-Backbone interact. energy: -0.000 local terms energy: -163.214654 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -49.703 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: 3 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -598.297343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.297343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.970782 (E_RNA) where: Base-Base interactions energy: -436.048 where: short stacking energy: -168.787 Base-Backbone interact. energy: -0.002 local terms energy: -163.203878 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -52.249 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -579.908974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.908974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.885059 (E_RNA) where: Base-Base interactions energy: -421.378 where: short stacking energy: -157.796 Base-Backbone interact. energy: -0.002 local terms energy: -159.505107 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -50.232 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: 4, replica: 8 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -585.539220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.539220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.855948 (E_RNA) where: Base-Base interactions energy: -426.559 where: short stacking energy: -167.679 Base-Backbone interact. energy: -0.001 local terms energy: -159.295513 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -561.334309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.334309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.602351 (E_RNA) where: Base-Base interactions energy: -414.005 where: short stacking energy: -157.373 Base-Backbone interact. energy: -0.004 local terms energy: -147.593020 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -47.648 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -522.409782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.409782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.322142 (E_RNA) where: Base-Base interactions energy: -385.746 where: short stacking energy: -143.927 Base-Backbone interact. energy: 0.210 local terms energy: -141.857255 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -37.817 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.071 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -507.820179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.820179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.445317 (E_RNA) where: Base-Base interactions energy: -371.820 where: short stacking energy: -136.798 Base-Backbone interact. energy: -0.049 local terms energy: -137.576252 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -22.788 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -39.736 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -508.086595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.086595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.214474 (E_RNA) where: Base-Base interactions energy: -381.960 where: short stacking energy: -134.727 Base-Backbone interact. energy: 0.008 local terms energy: -130.261962 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -36.142 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: 9, replica: 6 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -504.288075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.288075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.644664 (E_RNA) where: Base-Base interactions energy: -383.468 where: short stacking energy: -137.683 Base-Backbone interact. energy: 1.116 local terms energy: -124.292667 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -36.099 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -427.376956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.376956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.757214 (E_RNA) where: Base-Base interactions energy: -315.859 where: short stacking energy: -121.365 Base-Backbone interact. energy: -0.051 local terms energy: -116.847049 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -34.518 Dist. restrs. and SS energy: 5.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -609.926488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.926488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.253448 (E_RNA) where: Base-Base interactions energy: -434.706 where: short stacking energy: -169.041 Base-Backbone interact. energy: -1.035 local terms energy: -174.511736 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -31.860 flat angles C4'-P-C4' energy: -35.294 flat angles P-C4'-P energy: -28.498 tors. eta vs tors. theta energy: -51.302 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -590.801758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.801758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.272322 (E_RNA) where: Base-Base interactions energy: -436.189 where: short stacking energy: -165.996 Base-Backbone interact. energy: -0.018 local terms energy: -155.065110 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -47.356 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -583.947395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.947395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.780535 (E_RNA) where: Base-Base interactions energy: -428.179 where: short stacking energy: -165.511 Base-Backbone interact. energy: -0.400 local terms energy: -156.201630 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -35.399 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -582.042807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.042807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.297393 (E_RNA) where: Base-Base interactions energy: -433.203 where: short stacking energy: -163.828 Base-Backbone interact. energy: -0.588 local terms energy: -148.506444 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -565.132313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.132313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.453362 (E_RNA) where: Base-Base interactions energy: -428.620 where: short stacking energy: -159.753 Base-Backbone interact. energy: -0.007 local terms energy: -136.825469 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -46.756 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -514.351577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.351577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.776265 (E_RNA) where: Base-Base interactions energy: -380.451 where: short stacking energy: -139.176 Base-Backbone interact. energy: -0.387 local terms energy: -133.938274 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -41.405 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: 166 Temperature: 1.200000 Total energy: -505.596533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.596533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.490338 (E_RNA) where: Base-Base interactions energy: -369.883 where: short stacking energy: -139.013 Base-Backbone interact. energy: -0.143 local terms energy: -136.464556 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -40.689 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -493.954899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.954899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.184674 (E_RNA) where: Base-Base interactions energy: -360.891 where: short stacking energy: -132.265 Base-Backbone interact. energy: -0.372 local terms energy: -133.920941 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -38.438 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -502.558226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.558226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.880716 (E_RNA) where: Base-Base interactions energy: -373.920 where: short stacking energy: -135.963 Base-Backbone interact. energy: -0.385 local terms energy: -131.575802 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -36.423 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: 10, replica: 7 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -441.040915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.040915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.764640 (E_RNA) where: Base-Base interactions energy: -334.424 where: short stacking energy: -134.451 Base-Backbone interact. energy: -0.240 local terms energy: -111.100103 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -15.857 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -31.288 Dist. restrs. and SS energy: 4.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -598.337899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.337899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.758326 (E_RNA) where: Base-Base interactions energy: -433.507 where: short stacking energy: -172.614 Base-Backbone interact. energy: -0.023 local terms energy: -165.228405 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -35.068 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -50.256 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: 2, replica: 8 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -591.295878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.295878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.630566 (E_RNA) where: Base-Base interactions energy: -427.174 where: short stacking energy: -163.793 Base-Backbone interact. energy: -0.001 local terms energy: -166.508734 where: bonds (distance) C4'-P energy: -29.168 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.053 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -586.015108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.015108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.693130 (E_RNA) where: Base-Base interactions energy: -435.472 where: short stacking energy: -171.281 Base-Backbone interact. energy: -0.005 local terms energy: -151.562317 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -582.354138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.354138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.821252 (E_RNA) where: Base-Base interactions energy: -429.342 where: short stacking energy: -162.997 Base-Backbone interact. energy: -0.044 local terms energy: -153.435975 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -564.285083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.285083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.522811 (E_RNA) where: Base-Base interactions energy: -411.386 where: short stacking energy: -153.316 Base-Backbone interact. energy: -0.251 local terms energy: -152.885414 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -523.206631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.206631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.100565 (E_RNA) where: Base-Base interactions energy: -382.542 where: short stacking energy: -144.275 Base-Backbone interact. energy: -0.603 local terms energy: -141.955885 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -39.842 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: 7, replica: 10 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -517.997582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.997582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.392092 (E_RNA) where: Base-Base interactions energy: -391.730 where: short stacking energy: -147.412 Base-Backbone interact. energy: -1.199 local terms energy: -127.287247 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -37.320 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.824 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -494.371718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.371718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.063928 (E_RNA) where: Base-Base interactions energy: -362.410 where: short stacking energy: -128.663 Base-Backbone interact. energy: -0.813 local terms energy: -136.841797 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -38.136 Dist. restrs. and SS energy: 5.692 (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: 5 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -485.034742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.034742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.854459 (E_RNA) where: Base-Base interactions energy: -359.505 where: short stacking energy: -121.478 Base-Backbone interact. energy: -1.045 local terms energy: -125.304381 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -38.149 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -462.346951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.346951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.758704 (E_RNA) where: Base-Base interactions energy: -334.988 where: short stacking energy: -119.890 Base-Backbone interact. energy: 0.753 local terms energy: -132.524384 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -20.833 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -35.481 Dist. restrs. and SS energy: 4.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -605.106324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.106324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.318836 (E_RNA) where: Base-Base interactions energy: -437.909 where: short stacking energy: -170.110 Base-Backbone interact. energy: -0.412 local terms energy: -166.997619 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -51.169 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: 8 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -590.782329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.782329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.142388 (E_RNA) where: Base-Base interactions energy: -438.776 where: short stacking energy: -170.618 Base-Backbone interact. energy: -0.001 local terms energy: -152.951962 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -587.942295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.942295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.275805 (E_RNA) where: Base-Base interactions energy: -434.728 where: short stacking energy: -170.095 Base-Backbone interact. energy: -0.408 local terms energy: -153.139485 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -48.703 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: 3 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -577.313028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.313028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.666869 (E_RNA) where: Base-Base interactions energy: -423.101 where: short stacking energy: -158.094 Base-Backbone interact. energy: -0.008 local terms energy: -154.558555 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -566.528484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.528484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.967937 (E_RNA) where: Base-Base interactions energy: -419.406 where: short stacking energy: -155.073 Base-Backbone interact. energy: -0.006 local terms energy: -147.555285 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -49.858 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: 6, replica: 4 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -516.027265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.027265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.046116 (E_RNA) where: Base-Base interactions energy: -381.321 where: short stacking energy: -142.462 Base-Backbone interact. energy: -0.463 local terms energy: -136.262744 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -37.486 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -510.068397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.068397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.554641 (E_RNA) where: Base-Base interactions energy: -382.263 where: short stacking energy: -138.044 Base-Backbone interact. energy: -1.240 local terms energy: -129.337454 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -36.004 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.285 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -493.973020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.973020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.180969 (E_RNA) where: Base-Base interactions energy: -371.482 where: short stacking energy: -139.248 Base-Backbone interact. energy: -0.471 local terms energy: -125.228434 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -11.144 tors. eta vs tors. theta energy: -36.436 Dist. restrs. and SS energy: 3.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -484.479406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.479406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.857485 (E_RNA) where: Base-Base interactions energy: -356.723 where: short stacking energy: -127.406 Base-Backbone interact. energy: -0.102 local terms energy: -129.031941 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -35.461 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -445.061644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.061644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.425777 (E_RNA) where: Base-Base interactions energy: -347.825 where: short stacking energy: -124.923 Base-Backbone interact. energy: -0.408 local terms energy: -104.191902 where: bonds (distance) C4'-P energy: -13.724 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -10.243 tors. eta vs tors. theta energy: -30.656 Dist. restrs. and SS energy: 7.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -606.401359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.401359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.533740 (E_RNA) where: Base-Base interactions energy: -442.451 where: short stacking energy: -176.234 Base-Backbone interact. energy: -0.004 local terms energy: -164.079571 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -50.911 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -597.023515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.023515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.264895 (E_RNA) where: Base-Base interactions energy: -432.185 where: short stacking energy: -167.000 Base-Backbone interact. energy: -0.313 local terms energy: -164.767140 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -29.170 tors. eta vs tors. theta energy: -52.457 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -589.085906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.085906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.348247 (E_RNA) where: Base-Base interactions energy: -431.431 where: short stacking energy: -161.864 Base-Backbone interact. energy: -0.043 local terms energy: -157.873996 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -27.004 tors. eta vs tors. theta energy: -49.448 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: 169 Temperature: 1.050000 Total energy: -579.905990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.905990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.085900 (E_RNA) where: Base-Base interactions energy: -424.829 where: short stacking energy: -160.793 Base-Backbone interact. energy: -0.002 local terms energy: -155.254996 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -560.030669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.030669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.032888 (E_RNA) where: Base-Base interactions energy: -410.143 where: short stacking energy: -154.267 Base-Backbone interact. energy: -0.293 local terms energy: -150.596917 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -46.186 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -516.781176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.781176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.521186 (E_RNA) where: Base-Base interactions energy: -372.638 where: short stacking energy: -130.690 Base-Backbone interact. energy: 0.778 local terms energy: -147.661148 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -40.934 Dist. restrs. and SS energy: 2.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -518.122456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.122456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.522971 (E_RNA) where: Base-Base interactions energy: -385.206 where: short stacking energy: -146.450 Base-Backbone interact. energy: 0.590 local terms energy: -136.362121 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -39.872 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.455 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -488.291423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.291423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.564085 (E_RNA) where: Base-Base interactions energy: -365.102 where: short stacking energy: -127.526 Base-Backbone interact. energy: 0.771 local terms energy: -125.233865 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -39.077 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -479.419321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.419321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.855536 (E_RNA) where: Base-Base interactions energy: -362.964 where: short stacking energy: -127.332 Base-Backbone interact. energy: -1.743 local terms energy: -119.149118 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -9.661 tors. eta vs tors. theta energy: -38.180 Dist. restrs. and SS energy: 4.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -441.975226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.975226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.692238 (E_RNA) where: Base-Base interactions energy: -321.633 where: short stacking energy: -111.478 Base-Backbone interact. energy: 0.510 local terms energy: -123.568895 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -28.443 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -608.185353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.185353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.621675 (E_RNA) where: Base-Base interactions energy: -443.651 where: short stacking energy: -174.797 Base-Backbone interact. energy: -0.002 local terms energy: -164.968695 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -36.832 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -51.038 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -588.457680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.457680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.736904 (E_RNA) where: Base-Base interactions energy: -436.706 where: short stacking energy: -167.152 Base-Backbone interact. energy: -0.041 local terms energy: -151.989624 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -48.295 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: 3 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -581.011257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.011257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.548856 (E_RNA) where: Base-Base interactions energy: -425.410 where: short stacking energy: -164.364 Base-Backbone interact. energy: -0.211 local terms energy: -155.927685 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -583.757463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.757463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.848535 (E_RNA) where: Base-Base interactions energy: -424.500 where: short stacking energy: -165.812 Base-Backbone interact. energy: -0.001 local terms energy: -159.346824 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -558.182655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.182655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.715512 (E_RNA) where: Base-Base interactions energy: -404.928 where: short stacking energy: -155.185 Base-Backbone interact. energy: -0.576 local terms energy: -153.212394 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -46.591 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: 4 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -517.065790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.065790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.400275 (E_RNA) where: Base-Base interactions energy: -379.939 where: short stacking energy: -146.095 Base-Backbone interact. energy: -0.932 local terms energy: -139.529479 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -38.117 Dist. restrs. and SS energy: 3.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -512.321712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.321712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.307836 (E_RNA) where: Base-Base interactions energy: -386.102 where: short stacking energy: -139.942 Base-Backbone interact. energy: -0.130 local terms energy: -128.075671 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -37.259 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: 8, replica: 10 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -504.656170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.656170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.120305 (E_RNA) where: Base-Base interactions energy: -373.991 where: short stacking energy: -137.747 Base-Backbone interact. energy: 3.078 local terms energy: -135.207774 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -38.205 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -458.635538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.635538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.950031 (E_RNA) where: Base-Base interactions energy: -342.945 where: short stacking energy: -131.247 Base-Backbone interact. energy: 0.668 local terms energy: -120.673859 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -19.204 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -33.024 Dist. restrs. and SS energy: 4.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -456.405424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.405424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.768966 (E_RNA) where: Base-Base interactions energy: -345.365 where: short stacking energy: -122.608 Base-Backbone interact. energy: 0.177 local terms energy: -117.581093 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -10.457 tors. eta vs tors. theta energy: -34.599 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: 1, replica: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -602.869440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.869440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.001315 (E_RNA) where: Base-Base interactions energy: -436.171 where: short stacking energy: -169.236 Base-Backbone interact. energy: -0.001 local terms energy: -166.830097 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -52.699 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -589.485872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.485872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.608748 (E_RNA) where: Base-Base interactions energy: -425.080 where: short stacking energy: -164.516 Base-Backbone interact. energy: -0.001 local terms energy: -164.527137 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -51.022 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: 171 Temperature: 1.000000 Total energy: -593.492665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.492665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.866602 (E_RNA) where: Base-Base interactions energy: -429.747 where: short stacking energy: -167.417 Base-Backbone interact. energy: -0.010 local terms energy: -164.110097 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -48.839 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: 171 Temperature: 1.050000 Total energy: -585.944155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.944155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.291649 (E_RNA) where: Base-Base interactions energy: -428.417 where: short stacking energy: -165.296 Base-Backbone interact. energy: -0.167 local terms energy: -159.952401 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.245 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -575.313766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.313766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.742170 (E_RNA) where: Base-Base interactions energy: -424.988 where: short stacking energy: -162.366 Base-Backbone interact. energy: -0.001 local terms energy: -150.753545 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -521.135889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.135889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.453918 (E_RNA) where: Base-Base interactions energy: -391.419 where: short stacking energy: -137.592 Base-Backbone interact. energy: 4.010 local terms energy: -140.045112 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -38.316 Dist. restrs. and SS energy: 6.318 (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: 171 Temperature: 1.200000 Total energy: -507.593882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.593882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.423697 (E_RNA) where: Base-Base interactions energy: -385.609 where: short stacking energy: -139.554 Base-Backbone interact. energy: -0.633 local terms energy: -122.181494 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -38.146 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: 7 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -451.381583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.381583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.415857 (E_RNA) where: Base-Base interactions energy: -332.150 where: short stacking energy: -129.905 Base-Backbone interact. energy: -0.160 local terms energy: -132.105713 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -34.492 Dist. restrs. and SS energy: 13.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -500.674918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.674918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.918374 (E_RNA) where: Base-Base interactions energy: -381.836 where: short stacking energy: -150.842 Base-Backbone interact. energy: 0.256 local terms energy: -120.464089 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -10.946 tors. eta vs tors. theta energy: -37.276 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -479.649639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.649639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.091405 (E_RNA) where: Base-Base interactions energy: -366.769 where: short stacking energy: -131.320 Base-Backbone interact. energy: 1.744 local terms energy: -121.066764 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -19.749 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -37.381 Dist. restrs. and SS energy: 6.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -595.229832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.229832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.491254 (E_RNA) where: Base-Base interactions energy: -432.716 where: short stacking energy: -166.875 Base-Backbone interact. energy: -0.123 local terms energy: -162.651742 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -592.240578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.240578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.391225 (E_RNA) where: Base-Base interactions energy: -433.830 where: short stacking energy: -169.669 Base-Backbone interact. energy: -0.003 local terms energy: -158.558489 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -35.145 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -48.979 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: 172 Temperature: 1.000000 Total energy: -591.008785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.008785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.421277 (E_RNA) where: Base-Base interactions energy: -434.566 where: short stacking energy: -168.321 Base-Backbone interact. energy: -0.004 local terms energy: -158.160141 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -33.177 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -51.918 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.309 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -584.747989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.747989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.109979 (E_RNA) where: Base-Base interactions energy: -426.736 where: short stacking energy: -167.152 Base-Backbone interact. energy: -0.632 local terms energy: -158.129053 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -50.623 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -538.761424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.761424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.611223 (E_RNA) where: Base-Base interactions energy: -398.199 where: short stacking energy: -143.469 Base-Backbone interact. energy: 0.392 local terms energy: -142.804372 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -38.281 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -557.395085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.395085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.885709 (E_RNA) where: Base-Base interactions energy: -418.489 where: short stacking energy: -159.283 Base-Backbone interact. energy: -0.001 local terms energy: -139.395089 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -47.431 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -456.622327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.622327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.676599 (E_RNA) where: Base-Base interactions energy: -346.825 where: short stacking energy: -131.857 Base-Backbone interact. energy: 1.895 local terms energy: -127.747146 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -24.439 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -36.534 Dist. restrs. and SS energy: 16.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -495.356531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.356531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.071339 (E_RNA) where: Base-Base interactions energy: -364.185 where: short stacking energy: -132.321 Base-Backbone interact. energy: 0.908 local terms energy: -133.794302 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -37.617 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -511.784695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.784695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.493509 (E_RNA) where: Base-Base interactions energy: -370.089 where: short stacking energy: -139.106 Base-Backbone interact. energy: 0.327 local terms energy: -144.404280 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -43.034 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -487.172669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.172669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.140484 (E_RNA) where: Base-Base interactions energy: -362.068 where: short stacking energy: -128.455 Base-Backbone interact. energy: -0.577 local terms energy: -126.496349 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -37.640 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -587.489824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.489824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.621322 (E_RNA) where: Base-Base interactions energy: -428.329 where: short stacking energy: -163.948 Base-Backbone interact. energy: -0.012 local terms energy: -159.280045 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -590.169003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.169003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.708842 (E_RNA) where: Base-Base interactions energy: -434.535 where: short stacking energy: -166.203 Base-Backbone interact. energy: -0.002 local terms energy: -156.172174 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -28.656 tors. eta vs tors. theta energy: -47.399 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -601.988718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.988718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.107866 (E_RNA) where: Base-Base interactions energy: -449.315 where: short stacking energy: -174.286 Base-Backbone interact. energy: -0.002 local terms energy: -152.969200 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -51.484 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -532.144623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.144623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.514145 (E_RNA) where: Base-Base interactions energy: -396.668 where: short stacking energy: -142.443 Base-Backbone interact. energy: 2.778 local terms energy: -139.623737 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -40.646 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -567.663864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.663864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.116263 (E_RNA) where: Base-Base interactions energy: -411.647 where: short stacking energy: -160.706 Base-Backbone interact. energy: -0.580 local terms energy: -157.463088 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.573 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -566.384170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.384170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.793824 (E_RNA) where: Base-Base interactions energy: -417.016 where: short stacking energy: -156.797 Base-Backbone interact. energy: -0.197 local terms energy: -149.581290 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -450.592699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.592699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.173974 (E_RNA) where: Base-Base interactions energy: -349.483 where: short stacking energy: -125.915 Base-Backbone interact. energy: -0.587 local terms energy: -109.104446 where: bonds (distance) C4'-P energy: -13.432 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -32.792 Dist. restrs. and SS energy: 8.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -512.792459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.792459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.011055 (E_RNA) where: Base-Base interactions energy: -385.371 where: short stacking energy: -137.362 Base-Backbone interact. energy: -0.007 local terms energy: -132.024031 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -40.224 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.391 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -496.922251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.922251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.882578 (E_RNA) where: Base-Base interactions energy: -373.836 where: short stacking energy: -141.897 Base-Backbone interact. energy: -0.215 local terms energy: -124.830897 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -38.626 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -507.824049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.824049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.027712 (E_RNA) where: Base-Base interactions energy: -380.853 where: short stacking energy: -139.037 Base-Backbone interact. energy: -0.510 local terms energy: -128.664939 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -39.362 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: 1, replica: 1 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -600.265134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.265134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.321623 (E_RNA) where: Base-Base interactions energy: -439.029 where: short stacking energy: -169.151 Base-Backbone interact. energy: -0.002 local terms energy: -161.290989 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -577.968557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.968557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.599241 (E_RNA) where: Base-Base interactions energy: -426.611 where: short stacking energy: -166.058 Base-Backbone interact. energy: -0.001 local terms energy: -152.532667 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -48.284 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -590.804964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.804964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.377402 (E_RNA) where: Base-Base interactions energy: -429.055 where: short stacking energy: -166.157 Base-Backbone interact. energy: -0.001 local terms energy: -164.698433 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.377 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -531.612423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.612423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.846440 (E_RNA) where: Base-Base interactions energy: -387.266 where: short stacking energy: -143.750 Base-Backbone interact. energy: 1.878 local terms energy: -148.458435 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -42.313 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -576.359601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.359601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.542887 (E_RNA) where: Base-Base interactions energy: -435.242 where: short stacking energy: -166.017 Base-Backbone interact. energy: -0.163 local terms energy: -141.137715 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -552.564189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.564189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.142086 (E_RNA) where: Base-Base interactions energy: -405.936 where: short stacking energy: -157.175 Base-Backbone interact. energy: -0.002 local terms energy: -147.204415 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -47.930 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -507.240865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.240865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.072221 (E_RNA) where: Base-Base interactions energy: -377.809 where: short stacking energy: -134.276 Base-Backbone interact. energy: 0.760 local terms energy: -134.566388 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -40.496 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.543 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -431.859877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.859877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.918984 (E_RNA) where: Base-Base interactions energy: -304.642 where: short stacking energy: -106.838 Base-Backbone interact. energy: 2.365 local terms energy: -133.641621 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -31.354 Dist. restrs. and SS energy: 4.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -494.864882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.864882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.566908 (E_RNA) where: Base-Base interactions energy: -369.294 where: short stacking energy: -138.795 Base-Backbone interact. energy: -0.900 local terms energy: -127.373321 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -34.931 Dist. restrs. and SS energy: 2.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -473.712461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.712461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.749778 (E_RNA) where: Base-Base interactions energy: -349.302 where: short stacking energy: -129.975 Base-Backbone interact. energy: 0.900 local terms energy: -129.463836 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -37.458 Dist. restrs. and SS energy: 3.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -600.453481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.453481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.842594 (E_RNA) where: Base-Base interactions energy: -432.368 where: short stacking energy: -164.312 Base-Backbone interact. energy: -0.041 local terms energy: -168.433612 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -595.205109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.205109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.615513 (E_RNA) where: Base-Base interactions energy: -442.719 where: short stacking energy: -171.560 Base-Backbone interact. energy: -0.004 local terms energy: -153.165480 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: 0.410 (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: 2 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -576.647278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.647278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.202702 (E_RNA) where: Base-Base interactions energy: -423.734 where: short stacking energy: -162.856 Base-Backbone interact. energy: -0.005 local terms energy: -153.464193 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -48.023 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -575.455915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.455915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.764351 (E_RNA) where: Base-Base interactions energy: -419.454 where: short stacking energy: -155.220 Base-Backbone interact. energy: -0.003 local terms energy: -156.425823 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -538.871436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.871436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.138269 (E_RNA) where: Base-Base interactions energy: -398.261 where: short stacking energy: -143.935 Base-Backbone interact. energy: -1.551 local terms energy: -141.326833 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -36.931 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -565.377810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.377810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.910025 (E_RNA) where: Base-Base interactions energy: -406.385 where: short stacking energy: -155.901 Base-Backbone interact. energy: -0.024 local terms energy: -159.501521 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -48.240 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -501.411330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.411330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.083460 (E_RNA) where: Base-Base interactions energy: -379.189 where: short stacking energy: -141.631 Base-Backbone interact. energy: -0.005 local terms energy: -130.052730 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -37.987 Dist. restrs. and SS energy: 3.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.164 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -511.675002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.675002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.159966 (E_RNA) where: Base-Base interactions energy: -384.445 where: short stacking energy: -144.285 Base-Backbone interact. energy: 0.811 local terms energy: -129.526099 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -37.744 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: 9, replica: 7 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -431.504800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.504800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.776965 (E_RNA) where: Base-Base interactions energy: -319.334 where: short stacking energy: -118.525 Base-Backbone interact. energy: 0.108 local terms energy: -120.551349 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -37.758 Dist. restrs. and SS energy: 8.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -475.811764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.811764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.337702 (E_RNA) where: Base-Base interactions energy: -369.035 where: short stacking energy: -134.417 Base-Backbone interact. energy: 2.049 local terms energy: -113.546678 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -18.576 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -35.371 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.195 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -604.641285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.641285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.924566 (E_RNA) where: Base-Base interactions energy: -437.056 where: short stacking energy: -166.484 Base-Backbone interact. energy: -0.291 local terms energy: -167.577367 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -32.250 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -47.026 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: 2, replica: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -594.254009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.254009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.657780 (E_RNA) where: Base-Base interactions energy: -428.698 where: short stacking energy: -168.715 Base-Backbone interact. energy: -0.001 local terms energy: -165.958914 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -52.340 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -579.539821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.539821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.684959 (E_RNA) where: Base-Base interactions energy: -423.486 where: short stacking energy: -165.817 Base-Backbone interact. energy: -0.001 local terms energy: -156.197688 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -587.256695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.256695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.540639 (E_RNA) where: Base-Base interactions energy: -416.392 where: short stacking energy: -156.241 Base-Backbone interact. energy: -0.123 local terms energy: -171.740030 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -35.414 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -566.512762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.512762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.766648 (E_RNA) where: Base-Base interactions energy: -423.213 where: short stacking energy: -165.076 Base-Backbone interact. energy: -0.003 local terms energy: -143.550525 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -48.442 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: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -541.153370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.153370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.681608 (E_RNA) where: Base-Base interactions energy: -391.096 where: short stacking energy: -146.307 Base-Backbone interact. energy: -1.452 local terms energy: -150.134135 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -43.742 Dist. restrs. and SS energy: 1.528 (S_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: 176 Temperature: 1.200000 Total energy: -509.145302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.145302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.158785 (E_RNA) where: Base-Base interactions energy: -376.041 where: short stacking energy: -131.225 Base-Backbone interact. energy: -0.122 local terms energy: -134.995655 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -39.032 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -506.661011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.661011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.329080 (E_RNA) where: Base-Base interactions energy: -383.112 where: short stacking energy: -138.792 Base-Backbone interact. energy: -0.828 local terms energy: -123.977472 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -38.287 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -492.247549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.247549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.049112 (E_RNA) where: Base-Base interactions energy: -372.521 where: short stacking energy: -132.616 Base-Backbone interact. energy: -0.199 local terms energy: -121.392168 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: -39.294 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.063 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -423.996708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.996708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.065200 (E_RNA) where: Base-Base interactions energy: -310.722 where: short stacking energy: -106.615 Base-Backbone interact. energy: -0.273 local terms energy: -118.070323 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -14.503 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -32.131 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: 1, replica: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -592.527551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.527551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.787201 (E_RNA) where: Base-Base interactions energy: -432.162 where: short stacking energy: -160.997 Base-Backbone interact. energy: -0.043 local terms energy: -160.582239 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -50.296 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: 3 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -591.355539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.355539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.849247 (E_RNA) where: Base-Base interactions energy: -428.717 where: short stacking energy: -166.318 Base-Backbone interact. energy: -0.000 local terms energy: -163.131561 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -49.578 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: 3, replica: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -585.379334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.379334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.583745 (E_RNA) where: Base-Base interactions energy: -428.435 where: short stacking energy: -165.881 Base-Backbone interact. energy: -0.011 local terms energy: -157.138290 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -50.701 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: 8 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -576.716791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.716791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.878951 (E_RNA) where: Base-Base interactions energy: -419.726 where: short stacking energy: -163.947 Base-Backbone interact. energy: -0.075 local terms energy: -157.078437 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -566.836957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.836957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.974133 (E_RNA) where: Base-Base interactions energy: -420.418 where: short stacking energy: -159.787 Base-Backbone interact. energy: -0.438 local terms energy: -146.117990 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -46.238 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -510.732248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.732248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.239402 (E_RNA) where: Base-Base interactions energy: -388.047 where: short stacking energy: -143.420 Base-Backbone interact. energy: -0.483 local terms energy: -124.710015 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -10.285 tors. eta vs tors. theta energy: -37.262 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -506.116088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.116088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.638366 (E_RNA) where: Base-Base interactions energy: -378.568 where: short stacking energy: -137.102 Base-Backbone interact. energy: -0.061 local terms energy: -128.009257 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -38.329 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -501.920941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.920941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.333421 (E_RNA) where: Base-Base interactions energy: -374.062 where: short stacking energy: -131.456 Base-Backbone interact. energy: -0.246 local terms energy: -129.025576 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -39.844 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: 9, replica: 4 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -508.591225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.591225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.958494 (E_RNA) where: Base-Base interactions energy: -388.173 where: short stacking energy: -146.887 Base-Backbone interact. energy: 0.520 local terms energy: -123.305503 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -15.468 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -43.268 Dist. restrs. and SS energy: 2.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -424.734271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.734271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.723346 (E_RNA) where: Base-Base interactions energy: -307.646 where: short stacking energy: -107.149 Base-Backbone interact. energy: 1.641 local terms energy: -123.718900 where: bonds (distance) C4'-P energy: -13.927 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -35.252 Dist. restrs. and SS energy: 4.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -601.645960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.645960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.746378 (E_RNA) where: Base-Base interactions energy: -442.682 where: short stacking energy: -174.203 Base-Backbone interact. energy: -0.001 local terms energy: -159.093223 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -599.017800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.017800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.243479 (E_RNA) where: Base-Base interactions energy: -439.541 where: short stacking energy: -170.909 Base-Backbone interact. energy: -0.005 local terms energy: -159.696740 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -591.026293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.026293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.424069 (E_RNA) where: Base-Base interactions energy: -431.172 where: short stacking energy: -171.495 Base-Backbone interact. energy: -0.046 local terms energy: -160.205901 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -51.682 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: 8 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -590.865900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.865900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.162004 (E_RNA) where: Base-Base interactions energy: -416.578 where: short stacking energy: -161.575 Base-Backbone interact. energy: 1.409 local terms energy: -175.992342 where: bonds (distance) C4'-P energy: -33.074 bonds (distance) P-C4' energy: -32.517 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -49.971 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: 178 Temperature: 1.100000 Total energy: -559.275413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.275413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.942429 (E_RNA) where: Base-Base interactions energy: -416.013 where: short stacking energy: -158.721 Base-Backbone interact. energy: -0.002 local terms energy: -143.927380 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -48.256 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: 6, replica: 6 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -527.650910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.650910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.457148 (E_RNA) where: Base-Base interactions energy: -395.155 where: short stacking energy: -149.969 Base-Backbone interact. energy: 1.405 local terms energy: -134.706750 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -39.799 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: 7, replica: 5 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -509.124721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.124721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.847339 (E_RNA) where: Base-Base interactions energy: -392.782 where: short stacking energy: -137.188 Base-Backbone interact. energy: -1.441 local terms energy: -115.624742 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -18.490 flat angles C4'-P-C4' energy: -19.467 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -35.156 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -514.386070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.386070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.939235 (E_RNA) where: Base-Base interactions energy: -388.739 where: short stacking energy: -144.619 Base-Backbone interact. energy: -0.090 local terms energy: -126.968107 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -41.662 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -488.899142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.899142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.547925 (E_RNA) where: Base-Base interactions energy: -374.280 where: short stacking energy: -141.415 Base-Backbone interact. energy: -0.650 local terms energy: -117.617487 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -16.953 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -37.723 Dist. restrs. and SS energy: 3.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -465.080739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.080739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.873547 (E_RNA) where: Base-Base interactions energy: -350.882 where: short stacking energy: -120.335 Base-Backbone interact. energy: 0.084 local terms energy: -117.075193 where: bonds (distance) C4'-P energy: -14.605 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -39.219 Dist. restrs. and SS energy: 2.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -605.674717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.674717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.827380 (E_RNA) where: Base-Base interactions energy: -442.022 where: short stacking energy: -171.223 Base-Backbone interact. energy: -0.002 local terms energy: -163.805788 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -35.245 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -597.780137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.780137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.453692 (E_RNA) where: Base-Base interactions energy: -435.885 where: short stacking energy: -167.917 Base-Backbone interact. energy: -0.012 local terms energy: -163.189909 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -35.150 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -49.132 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -590.604973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.604973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.827070 (E_RNA) where: Base-Base interactions energy: -431.552 where: short stacking energy: -165.246 Base-Backbone interact. energy: -0.001 local terms energy: -159.274649 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -31.498 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -47.967 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -582.144499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.144499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.105868 (E_RNA) where: Base-Base interactions energy: -428.901 where: short stacking energy: -160.189 Base-Backbone interact. energy: -0.167 local terms energy: -154.037828 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -35.583 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -48.147 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -569.442523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.442523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.817189 (E_RNA) where: Base-Base interactions energy: -425.169 where: short stacking energy: -162.371 Base-Backbone interact. energy: -0.001 local terms energy: -144.646814 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -17.184 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -49.872 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: 5 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -514.768870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.768870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.318662 (E_RNA) where: Base-Base interactions energy: -375.295 where: short stacking energy: -138.085 Base-Backbone interact. energy: -0.395 local terms energy: -142.628142 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -38.407 Dist. restrs. and SS energy: 3.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -513.648722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.648722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.552556 (E_RNA) where: Base-Base interactions energy: -393.103 where: short stacking energy: -149.650 Base-Backbone interact. energy: 1.355 local terms energy: -125.804655 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -16.997 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -41.332 Dist. restrs. and SS energy: 3.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -509.437338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.437338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.395289 (E_RNA) where: Base-Base interactions energy: -383.950 where: short stacking energy: -141.257 Base-Backbone interact. energy: -0.160 local terms energy: -127.285522 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -37.485 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -489.043989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.043989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.803025 (E_RNA) where: Base-Base interactions energy: -363.861 where: short stacking energy: -134.119 Base-Backbone interact. energy: 0.247 local terms energy: -133.925799 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -38.445 Dist. restrs. and SS energy: 3.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.737 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -475.115890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.115890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.945223 (E_RNA) where: Base-Base interactions energy: -361.021 where: short stacking energy: -134.103 Base-Backbone interact. energy: -0.208 local terms energy: -116.716818 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -15.314 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -38.089 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: 1, replica: 2 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -603.523348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.523348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.621710 (E_RNA) where: Base-Base interactions energy: -437.895 where: short stacking energy: -169.825 Base-Backbone interact. energy: -0.001 local terms energy: -165.758105 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -50.933 Dist. restrs. and SS energy: 0.098 (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: 3 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -594.208625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.208625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.280154 (E_RNA) where: Base-Base interactions energy: -434.083 where: short stacking energy: -164.868 Base-Backbone interact. energy: -0.042 local terms energy: -160.155177 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -51.207 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: 8 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -587.361508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.361508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.018145 (E_RNA) where: Base-Base interactions energy: -419.764 where: short stacking energy: -166.157 Base-Backbone interact. energy: -0.299 local terms energy: -167.955050 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -36.335 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -575.992882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.992882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.143416 (E_RNA) where: Base-Base interactions energy: -427.565 where: short stacking energy: -160.566 Base-Backbone interact. energy: -0.004 local terms energy: -148.574832 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -32.844 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -49.566 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: 5, replica: 9 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -572.753202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.753202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.577257 (E_RNA) where: Base-Base interactions energy: -420.839 where: short stacking energy: -162.318 Base-Backbone interact. energy: -0.214 local terms energy: -152.525008 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -48.431 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: 6, replica: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -513.752484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.752484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.280084 (E_RNA) where: Base-Base interactions energy: -380.692 where: short stacking energy: -140.169 Base-Backbone interact. energy: -1.028 local terms energy: -133.559244 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -38.008 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. 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: -529.420803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.420803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.902171 (E_RNA) where: Base-Base interactions energy: -391.137 where: short stacking energy: -141.245 Base-Backbone interact. energy: 1.067 local terms energy: -140.738282 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -42.298 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -508.381515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.381515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.281924 (E_RNA) where: Base-Base interactions energy: -371.886 where: short stacking energy: -131.197 Base-Backbone interact. energy: -0.382 local terms energy: -137.013682 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -39.630 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: 9, replica: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -492.722288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.722288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.537406 (E_RNA) where: Base-Base interactions energy: -359.894 where: short stacking energy: -130.024 Base-Backbone interact. energy: -0.692 local terms energy: -133.949073 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -35.467 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -467.300844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.300844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.712313 (E_RNA) where: Base-Base interactions energy: -352.373 where: short stacking energy: -122.676 Base-Backbone interact. energy: -0.231 local terms energy: -116.108623 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -34.605 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -608.566256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.566256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.914680 (E_RNA) where: Base-Base interactions energy: -433.716 where: short stacking energy: -167.969 Base-Backbone interact. energy: -0.001 local terms energy: -175.330807 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -28.042 tors. eta vs tors. theta energy: -53.221 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -602.212221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.212221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.281292 (E_RNA) where: Base-Base interactions energy: -431.867 where: short stacking energy: -165.570 Base-Backbone interact. energy: -0.001 local terms energy: -170.412749 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -50.958 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: 3, replica: 8 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -583.953434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.953434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.160351 (E_RNA) where: Base-Base interactions energy: -426.050 where: short stacking energy: -164.329 Base-Backbone interact. energy: -0.003 local terms energy: -158.243383 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -578.221436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.221436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.572289 (E_RNA) where: Base-Base interactions energy: -425.415 where: short stacking energy: -164.223 Base-Backbone interact. energy: 0.497 local terms energy: -153.654347 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -34.024 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -49.905 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: 5, replica: 1 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -571.678994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.678994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.809120 (E_RNA) where: Base-Base interactions energy: -419.804 where: short stacking energy: -160.909 Base-Backbone interact. energy: -0.180 local terms energy: -151.825016 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -47.965 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -541.128775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.128775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.464035 (E_RNA) where: Base-Base interactions energy: -397.290 where: short stacking energy: -155.604 Base-Backbone interact. energy: 0.912 local terms energy: -145.085839 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -42.788 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -516.978870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.978870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.950660 (E_RNA) where: Base-Base interactions energy: -376.162 where: short stacking energy: -135.039 Base-Backbone interact. energy: 0.454 local terms energy: -146.242564 where: bonds (distance) C4'-P energy: -31.218 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -39.946 Dist. restrs. and SS energy: 4.972 (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: 4 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -515.064788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.064788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.373771 (E_RNA) where: Base-Base interactions energy: -393.948 where: short stacking energy: -148.355 Base-Backbone interact. energy: -0.036 local terms energy: -125.413787 where: bonds (distance) C4'-P energy: -14.887 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -41.696 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.023 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -485.378343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.378343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.248370 (E_RNA) where: Base-Base interactions energy: -358.929 where: short stacking energy: -131.093 Base-Backbone interact. energy: -0.702 local terms energy: -126.616759 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -40.634 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -460.003291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.003291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.094502 (E_RNA) where: Base-Base interactions energy: -348.689 where: short stacking energy: -139.118 Base-Backbone interact. energy: 0.003 local terms energy: -117.407819 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -23.730 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -38.411 Dist. restrs. and SS energy: 6.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -602.830926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.830926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.257938 (E_RNA) where: Base-Base interactions energy: -426.772 where: short stacking energy: -165.907 Base-Backbone interact. energy: -0.001 local terms energy: -176.485642 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -34.094 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -52.804 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -594.954555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.954555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.032014 (E_RNA) where: Base-Base interactions energy: -432.607 where: short stacking energy: -164.795 Base-Backbone interact. energy: -0.001 local terms energy: -162.423777 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -35.253 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -51.449 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -589.748914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.748914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.032248 (E_RNA) where: Base-Base interactions energy: -419.566 where: short stacking energy: -164.004 Base-Backbone interact. energy: -0.001 local terms energy: -170.465836 where: bonds (distance) C4'-P energy: -31.028 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -51.676 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: 8 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -577.967465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.967465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.409952 (E_RNA) where: Base-Base interactions energy: -423.502 where: short stacking energy: -157.035 Base-Backbone interact. energy: -0.001 local terms energy: -154.907537 where: bonds (distance) C4'-P energy: -15.947 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -572.130139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.130139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.476857 (E_RNA) where: Base-Base interactions energy: -423.419 where: short stacking energy: -163.601 Base-Backbone interact. energy: -0.007 local terms energy: -149.051301 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -48.056 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: 10 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -547.934553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.934553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.374253 (E_RNA) where: Base-Base interactions energy: -401.707 where: short stacking energy: -145.125 Base-Backbone interact. energy: -0.009 local terms energy: -146.680420 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -43.914 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -547.997538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.997538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.694395 (E_RNA) where: Base-Base interactions energy: -410.749 where: short stacking energy: -155.033 Base-Backbone interact. energy: 1.797 local terms energy: -141.113582 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -14.099 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -46.311 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.372 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -473.147954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.147954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.722822 (E_RNA) where: Base-Base interactions energy: -359.365 where: short stacking energy: -130.262 Base-Backbone interact. energy: -1.289 local terms energy: -116.068840 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -30.762 Dist. restrs. and SS energy: 3.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -489.727002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.727002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.484894 (E_RNA) where: Base-Base interactions energy: -363.008 where: short stacking energy: -124.594 Base-Backbone interact. energy: -0.116 local terms energy: -134.361629 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -22.841 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -35.347 Dist. restrs. and SS energy: 7.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -467.392309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.392309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.493365 (E_RNA) where: Base-Base interactions energy: -338.275 where: short stacking energy: -122.096 Base-Backbone interact. energy: 0.095 local terms energy: -131.313658 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -21.604 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -37.830 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -604.767427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.767427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.006741 (E_RNA) where: Base-Base interactions energy: -439.702 where: short stacking energy: -170.886 Base-Backbone interact. energy: -0.001 local terms energy: -165.304210 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -596.771242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.771242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.085854 (E_RNA) where: Base-Base interactions energy: -441.473 where: short stacking energy: -169.946 Base-Backbone interact. energy: -0.001 local terms energy: -155.611775 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -51.014 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: 183 Temperature: 1.000000 Total energy: -585.427706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.427706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.662310 (E_RNA) where: Base-Base interactions energy: -424.292 where: short stacking energy: -163.168 Base-Backbone interact. energy: -0.001 local terms energy: -161.369292 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -49.544 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -575.155386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.155386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.586108 (E_RNA) where: Base-Base interactions energy: -432.316 where: short stacking energy: -168.559 Base-Backbone interact. energy: -0.001 local terms energy: -143.268831 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -14.953 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -576.315653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.315653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.811857 (E_RNA) where: Base-Base interactions energy: -424.292 where: short stacking energy: -165.657 Base-Backbone interact. energy: -0.003 local terms energy: -152.517542 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -50.147 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: 6, replica: 4 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -546.672361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.672361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.909017 (E_RNA) where: Base-Base interactions energy: -404.114 where: short stacking energy: -148.901 Base-Backbone interact. energy: -0.184 local terms energy: -142.708673 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -42.723 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -524.978862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.978862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.844105 (E_RNA) where: Base-Base interactions energy: -382.715 where: short stacking energy: -139.309 Base-Backbone interact. energy: -0.023 local terms energy: -143.106579 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -45.776 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -479.115205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.115205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.196022 (E_RNA) where: Base-Base interactions energy: -349.308 where: short stacking energy: -122.437 Base-Backbone interact. energy: 1.149 local terms energy: -135.036339 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -35.863 Dist. restrs. and SS energy: 4.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -483.761773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.761773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.607970 (E_RNA) where: Base-Base interactions energy: -359.027 where: short stacking energy: -131.729 Base-Backbone interact. energy: -0.130 local terms energy: -135.451663 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -36.566 Dist. restrs. and SS energy: 10.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -475.424288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.424288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.876881 (E_RNA) where: Base-Base interactions energy: -347.249 where: short stacking energy: -120.292 Base-Backbone interact. energy: -0.286 local terms energy: -130.341768 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -40.123 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -595.893949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.893949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.035740 (E_RNA) where: Base-Base interactions energy: -435.138 where: short stacking energy: -165.122 Base-Backbone interact. energy: -0.002 local terms energy: -160.895726 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -48.578 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: 184 Temperature: 0.950000 Total energy: -592.144461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.144461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.366262 (E_RNA) where: Base-Base interactions energy: -434.995 where: short stacking energy: -164.828 Base-Backbone interact. energy: -0.002 local terms energy: -157.503650 where: bonds (distance) C4'-P energy: -32.760 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -47.490 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -577.311161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.311161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.768848 (E_RNA) where: Base-Base interactions energy: -427.612 where: short stacking energy: -170.240 Base-Backbone interact. energy: -0.003 local terms energy: -150.153995 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -51.707 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -580.497203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.497203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.666762 (E_RNA) where: Base-Base interactions energy: -431.736 where: short stacking energy: -168.667 Base-Backbone interact. energy: -0.012 local terms energy: -148.918442 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -553.271226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.271226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.783514 (E_RNA) where: Base-Base interactions energy: -403.971 where: short stacking energy: -155.117 Base-Backbone interact. energy: -0.218 local terms energy: -149.594680 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -41.540 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -564.237346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.237346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.623319 (E_RNA) where: Base-Base interactions energy: -411.223 where: short stacking energy: -157.639 Base-Backbone interact. energy: -0.241 local terms energy: -153.500999 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -47.859 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -501.531486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.531486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.903192 (E_RNA) where: Base-Base interactions energy: -362.068 where: short stacking energy: -137.114 Base-Backbone interact. energy: -1.234 local terms energy: -139.601542 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -40.263 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -530.612126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.612126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.134521 (E_RNA) where: Base-Base interactions energy: -392.289 where: short stacking energy: -147.370 Base-Backbone interact. energy: -0.014 local terms energy: -139.643191 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -41.418 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -481.673277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.673277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.223003 (E_RNA) where: Base-Base interactions energy: -358.986 where: short stacking energy: -139.322 Base-Backbone interact. energy: 2.316 local terms energy: -129.553781 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -40.004 Dist. restrs. and SS energy: 4.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -476.766230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.766230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.970426 (E_RNA) where: Base-Base interactions energy: -361.394 where: short stacking energy: -133.082 Base-Backbone interact. energy: -0.866 local terms energy: -117.710745 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -18.969 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -33.267 Dist. restrs. and SS energy: 3.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -595.190841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.190841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.366147 (E_RNA) where: Base-Base interactions energy: -437.070 where: short stacking energy: -163.939 Base-Backbone interact. energy: -0.170 local terms energy: -158.126099 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -50.254 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: 1 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -590.715870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.715870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.012461 (E_RNA) where: Base-Base interactions energy: -429.065 where: short stacking energy: -171.290 Base-Backbone interact. energy: -0.000 local terms energy: -161.947218 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -48.141 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -586.835754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.835754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.454713 (E_RNA) where: Base-Base interactions energy: -430.198 where: short stacking energy: -168.182 Base-Backbone interact. energy: -0.024 local terms energy: -157.232731 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -48.381 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -553.450801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.450801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.825041 (E_RNA) where: Base-Base interactions energy: -416.878 where: short stacking energy: -159.331 Base-Backbone interact. energy: -0.581 local terms energy: -138.020021 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -40.923 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.654 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -578.089592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.089592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.624250 (E_RNA) where: Base-Base interactions energy: -417.854 where: short stacking energy: -159.010 Base-Backbone interact. energy: -0.123 local terms energy: -160.647102 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -50.652 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -561.527760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.527760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.341341 (E_RNA) where: Base-Base interactions energy: -417.432 where: short stacking energy: -163.725 Base-Backbone interact. energy: -0.689 local terms energy: -144.220403 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -48.075 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -521.186230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.186230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.398383 (E_RNA) where: Base-Base interactions energy: -381.903 where: short stacking energy: -141.687 Base-Backbone interact. energy: -1.865 local terms energy: -141.630634 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -40.963 Dist. restrs. and SS energy: 4.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -532.644675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.644675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.069115 (E_RNA) where: Base-Base interactions energy: -393.988 where: short stacking energy: -145.471 Base-Backbone interact. energy: -0.568 local terms energy: -138.512905 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -42.629 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: 9, replica: 7 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -468.888840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.888840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.485085 (E_RNA) where: Base-Base interactions energy: -354.145 where: short stacking energy: -132.111 Base-Backbone interact. energy: 0.554 local terms energy: -117.893773 where: bonds (distance) C4'-P energy: -12.966 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -34.385 Dist. restrs. and SS energy: 2.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -473.166919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.166919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.897983 (E_RNA) where: Base-Base interactions energy: -354.496 where: short stacking energy: -130.284 Base-Backbone interact. energy: -0.833 local terms energy: -121.569384 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: -35.918 Dist. restrs. and SS energy: 3.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -602.796728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.796728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.994628 (E_RNA) where: Base-Base interactions energy: -437.261 where: short stacking energy: -164.452 Base-Backbone interact. energy: -0.000 local terms energy: -165.733268 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -28.776 tors. eta vs tors. theta energy: -50.188 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: 1 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -608.998710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.998710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.348943 (E_RNA) where: Base-Base interactions energy: -436.172 where: short stacking energy: -166.936 Base-Backbone interact. energy: -0.002 local terms energy: -173.175064 where: bonds (distance) C4'-P energy: -31.592 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -49.522 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: 2 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -583.651069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.651069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.800433 (E_RNA) where: Base-Base interactions energy: -433.093 where: short stacking energy: -167.266 Base-Backbone interact. energy: -0.004 local terms energy: -151.107082 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -554.793261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.793261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.931547 (E_RNA) where: Base-Base interactions energy: -409.248 where: short stacking energy: -154.914 Base-Backbone interact. energy: -0.296 local terms energy: -145.387627 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -43.275 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -573.507365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.507365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.844755 (E_RNA) where: Base-Base interactions energy: -426.237 where: short stacking energy: -165.972 Base-Backbone interact. energy: -0.143 local terms energy: -147.464623 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -49.007 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -559.880614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.880614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.800447 (E_RNA) where: Base-Base interactions energy: -409.475 where: short stacking energy: -152.258 Base-Backbone interact. energy: -0.006 local terms energy: -151.319927 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -31.761 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -45.733 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: 7, replica: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -552.714534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.714534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.908937 (E_RNA) where: Base-Base interactions energy: -419.045 where: short stacking energy: -161.924 Base-Backbone interact. energy: -0.578 local terms energy: -133.286259 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -47.241 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -517.070834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.070834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.624024 (E_RNA) where: Base-Base interactions energy: -378.150 where: short stacking energy: -140.999 Base-Backbone interact. energy: 1.604 local terms energy: -141.077978 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -41.229 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: 9, replica: 5 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -497.082834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.082834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.472244 (E_RNA) where: Base-Base interactions energy: -386.405 where: short stacking energy: -133.755 Base-Backbone interact. energy: 2.273 local terms energy: -114.339817 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -33.195 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -486.539512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.539512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.289949 (E_RNA) where: Base-Base interactions energy: -352.915 where: short stacking energy: -130.277 Base-Backbone interact. energy: -0.092 local terms energy: -134.283026 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -36.866 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -602.368531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.368531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.764058 (E_RNA) where: Base-Base interactions energy: -436.375 where: short stacking energy: -166.872 Base-Backbone interact. energy: -0.001 local terms energy: -166.388039 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -50.374 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: 1 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -601.750176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.750176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.025585 (E_RNA) where: Base-Base interactions energy: -437.621 where: short stacking energy: -170.100 Base-Backbone interact. energy: -0.003 local terms energy: -164.401463 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -51.687 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: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -583.913431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.913431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.457816 (E_RNA) where: Base-Base interactions energy: -425.613 where: short stacking energy: -161.306 Base-Backbone interact. energy: -0.123 local terms energy: -158.722230 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -582.064487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.064487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.836956 (E_RNA) where: Base-Base interactions energy: -419.458 where: short stacking energy: -158.879 Base-Backbone interact. energy: -0.003 local terms energy: -163.376224 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -29.054 tors. eta vs tors. theta energy: -50.595 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: 5, replica: 4 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -545.586494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.586494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.981966 (E_RNA) where: Base-Base interactions energy: -403.903 where: short stacking energy: -150.946 Base-Backbone interact. energy: -0.569 local terms energy: -142.641143 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -39.678 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.131 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -559.996631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.996631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.421014 (E_RNA) where: Base-Base interactions energy: -419.243 where: short stacking energy: -162.611 Base-Backbone interact. energy: -0.160 local terms energy: -142.662356 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -47.310 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.645 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -552.978073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.978073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.389230 (E_RNA) where: Base-Base interactions energy: -409.291 where: short stacking energy: -160.453 Base-Backbone interact. energy: 0.901 local terms energy: -144.999024 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -45.037 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: 8, replica: 5 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -492.165987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.165987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.514889 (E_RNA) where: Base-Base interactions energy: -358.847 where: short stacking energy: -131.358 Base-Backbone interact. energy: -0.836 local terms energy: -134.831040 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -32.559 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -34.947 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -511.525454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.525454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.004273 (E_RNA) where: Base-Base interactions energy: -374.216 where: short stacking energy: -139.317 Base-Backbone interact. energy: -0.047 local terms energy: -138.741709 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -41.082 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -482.334982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.334982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.291596 (E_RNA) where: Base-Base interactions energy: -356.292 where: short stacking energy: -128.979 Base-Backbone interact. energy: 1.169 local terms energy: -130.168180 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -37.309 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: 1, replica: 3 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -592.716287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.716287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.045244 (E_RNA) where: Base-Base interactions energy: -430.581 where: short stacking energy: -167.411 Base-Backbone interact. energy: -0.156 local terms energy: -162.307662 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -50.512 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: 1 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -588.295714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.295714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.659125 (E_RNA) where: Base-Base interactions energy: -426.617 where: short stacking energy: -162.361 Base-Backbone interact. energy: -0.005 local terms energy: -162.036459 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -583.946463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.946463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.302499 (E_RNA) where: Base-Base interactions energy: -423.266 where: short stacking energy: -163.811 Base-Backbone interact. energy: -0.033 local terms energy: -161.002954 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -51.877 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -580.618334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.618334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.991733 (E_RNA) where: Base-Base interactions energy: -423.584 where: short stacking energy: -157.642 Base-Backbone interact. energy: 0.301 local terms energy: -157.708295 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -34.124 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -51.150 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: 188 Temperature: 1.100000 Total energy: -571.151798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.151798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.771053 (E_RNA) where: Base-Base interactions energy: -420.778 where: short stacking energy: -164.459 Base-Backbone interact. energy: -0.003 local terms energy: -150.989813 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -534.719510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.719510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.134234 (E_RNA) where: Base-Base interactions energy: -395.082 where: short stacking energy: -147.572 Base-Backbone interact. energy: 2.552 local terms energy: -143.360609 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -41.757 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -561.498822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.498822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.165204 (E_RNA) where: Base-Base interactions energy: -409.710 where: short stacking energy: -151.529 Base-Backbone interact. energy: -0.004 local terms energy: -152.451204 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -45.248 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -507.002507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.002507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.559190 (E_RNA) where: Base-Base interactions energy: -394.341 where: short stacking energy: -142.014 Base-Backbone interact. energy: -0.403 local terms energy: -112.814647 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -9.776 tors. eta vs tors. theta energy: -35.998 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: 9, replica: 6 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -492.647428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.647428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.088864 (E_RNA) where: Base-Base interactions energy: -360.160 where: short stacking energy: -132.161 Base-Backbone interact. energy: 2.294 local terms energy: -138.222662 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -39.281 Dist. restrs. and SS energy: 3.441 (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: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -486.323103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.323103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.225180 (E_RNA) where: Base-Base interactions energy: -353.870 where: short stacking energy: -133.020 Base-Backbone interact. energy: 0.823 local terms energy: -136.178095 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -37.383 Dist. restrs. and SS energy: 2.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -589.199497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.199497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.966895 (E_RNA) where: Base-Base interactions energy: -430.076 where: short stacking energy: -165.713 Base-Backbone interact. energy: -0.003 local terms energy: -159.888020 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -49.668 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: 2, replica: 1 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -599.468706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.468706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.770099 (E_RNA) where: Base-Base interactions energy: -436.277 where: short stacking energy: -172.999 Base-Backbone interact. energy: -0.003 local terms energy: -163.490528 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -32.208 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -49.991 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: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -588.970479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.970479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.573893 (E_RNA) where: Base-Base interactions energy: -426.639 where: short stacking energy: -166.303 Base-Backbone interact. energy: -0.044 local terms energy: -163.237600 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -51.132 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -575.375652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.375652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.687568 (E_RNA) where: Base-Base interactions energy: -431.065 where: short stacking energy: -166.356 Base-Backbone interact. energy: -0.290 local terms energy: -144.332006 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -50.068 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: 9 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -567.497621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.497621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.091355 (E_RNA) where: Base-Base interactions energy: -416.499 where: short stacking energy: -161.109 Base-Backbone interact. energy: -0.008 local terms energy: -151.584906 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -50.553 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: 8 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -564.861284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.861284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.317301 (E_RNA) where: Base-Base interactions energy: -416.875 where: short stacking energy: -153.932 Base-Backbone interact. energy: -0.239 local terms energy: -148.561159 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -544.253249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.253249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.448738 (E_RNA) where: Base-Base interactions energy: -411.088 where: short stacking energy: -156.750 Base-Backbone interact. energy: 1.018 local terms energy: -134.492186 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -43.156 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -506.320081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.320081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.284307 (E_RNA) where: Base-Base interactions energy: -373.737 where: short stacking energy: -139.184 Base-Backbone interact. energy: 1.483 local terms energy: -137.029972 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -38.869 Dist. restrs. and SS energy: 2.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -498.040918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.040918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.590700 (E_RNA) where: Base-Base interactions energy: -383.640 where: short stacking energy: -141.966 Base-Backbone interact. energy: 1.456 local terms energy: -120.406460 where: bonds (distance) C4'-P energy: -13.447 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -39.623 Dist. restrs. and SS energy: 4.550 (S_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: 189 Temperature: 1.350000 Total energy: -487.572390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.572390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.947248 (E_RNA) where: Base-Base interactions energy: -377.345 where: short stacking energy: -135.308 Base-Backbone interact. energy: -0.134 local terms energy: -111.468877 where: bonds (distance) C4'-P energy: -13.566 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -37.296 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -598.141227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.141227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.300138 (E_RNA) where: Base-Base interactions energy: -436.626 where: short stacking energy: -165.909 Base-Backbone interact. energy: -0.041 local terms energy: -161.633092 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -48.299 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: 3 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -581.673697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.673697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.247377 (E_RNA) where: Base-Base interactions energy: -416.761 where: short stacking energy: -158.137 Base-Backbone interact. energy: -0.001 local terms energy: -165.485328 where: bonds (distance) C4'-P energy: -29.429 bonds (distance) P-C4' energy: -32.111 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -47.536 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -579.140014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.140014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.211490 (E_RNA) where: Base-Base interactions energy: -422.162 where: short stacking energy: -162.739 Base-Backbone interact. energy: -0.002 local terms energy: -157.047949 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -49.032 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: 2 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -582.068110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.068110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.553940 (E_RNA) where: Base-Base interactions energy: -422.420 where: short stacking energy: -168.088 Base-Backbone interact. energy: -0.000 local terms energy: -160.133424 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -573.372688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.372688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.892453 (E_RNA) where: Base-Base interactions energy: -425.501 where: short stacking energy: -168.836 Base-Backbone interact. energy: -0.003 local terms energy: -148.388920 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -52.297 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -555.628061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.628061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.758580 (E_RNA) where: Base-Base interactions energy: -410.717 where: short stacking energy: -158.751 Base-Backbone interact. energy: -0.019 local terms energy: -146.023363 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -544.539932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.539932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.785575 (E_RNA) where: Base-Base interactions energy: -399.742 where: short stacking energy: -146.858 Base-Backbone interact. energy: 0.176 local terms energy: -145.219515 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -44.938 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: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -479.758945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.758945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.771198 (E_RNA) where: Base-Base interactions energy: -354.078 where: short stacking energy: -126.874 Base-Backbone interact. energy: -0.443 local terms energy: -131.250165 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -36.202 Dist. restrs. and SS energy: 6.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -491.604085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.604085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.367372 (E_RNA) where: Base-Base interactions energy: -369.378 where: short stacking energy: -133.770 Base-Backbone interact. energy: 2.137 local terms energy: -125.126773 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -38.149 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -495.156967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.156967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.207123 (E_RNA) where: Base-Base interactions energy: -366.292 where: short stacking energy: -133.044 Base-Backbone interact. energy: -0.608 local terms energy: -132.307681 where: bonds (distance) C4'-P energy: -14.436 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -38.116 Dist. restrs. and SS energy: 4.050 (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: 1 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -602.982499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.982499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.400355 (E_RNA) where: Base-Base interactions energy: -444.574 where: short stacking energy: -173.922 Base-Backbone interact. energy: -0.122 local terms energy: -158.704143 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -50.447 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: 10 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -593.367295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.367295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.541852 (E_RNA) where: Base-Base interactions energy: -432.377 where: short stacking energy: -166.698 Base-Backbone interact. energy: -0.000 local terms energy: -161.164438 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -577.943891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.943891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.014629 (E_RNA) where: Base-Base interactions energy: -424.767 where: short stacking energy: -161.409 Base-Backbone interact. energy: -0.003 local terms energy: -153.244884 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -582.284958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.284958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.307507 (E_RNA) where: Base-Base interactions energy: -434.644 where: short stacking energy: -167.471 Base-Backbone interact. energy: -0.248 local terms energy: -147.889255 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -582.532987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.532987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.222525 (E_RNA) where: Base-Base interactions energy: -434.193 where: short stacking energy: -162.798 Base-Backbone interact. energy: -0.001 local terms energy: -149.028389 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -540.259371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.259371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.917759 (E_RNA) where: Base-Base interactions energy: -405.597 where: short stacking energy: -152.674 Base-Backbone interact. energy: -0.141 local terms energy: -135.905484 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -42.813 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -556.750700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.750700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.661926 (E_RNA) where: Base-Base interactions energy: -418.907 where: short stacking energy: -163.771 Base-Backbone interact. energy: -0.002 local terms energy: -138.752305 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -507.634847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.634847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.813377 (E_RNA) where: Base-Base interactions energy: -377.722 where: short stacking energy: -133.630 Base-Backbone interact. energy: 0.132 local terms energy: -131.223432 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -38.853 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: 9, replica: 6 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -476.221936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.221936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.480123 (E_RNA) where: Base-Base interactions energy: -362.045 where: short stacking energy: -127.744 Base-Backbone interact. energy: -0.089 local terms energy: -120.345872 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -32.083 Dist. restrs. and SS energy: 6.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -502.957510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.957510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.381277 (E_RNA) where: Base-Base interactions energy: -374.036 where: short stacking energy: -140.582 Base-Backbone interact. energy: -1.126 local terms energy: -130.219572 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -37.013 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -598.721321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.721321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.315580 (E_RNA) where: Base-Base interactions energy: -435.759 where: short stacking energy: -173.857 Base-Backbone interact. energy: -0.001 local terms energy: -163.556030 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -28.391 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -599.663300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.663300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.874797 (E_RNA) where: Base-Base interactions energy: -433.636 where: short stacking energy: -169.403 Base-Backbone interact. energy: -0.001 local terms energy: -166.237222 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -34.274 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -51.901 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -585.383919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.383919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.891593 (E_RNA) where: Base-Base interactions energy: -428.228 where: short stacking energy: -168.117 Base-Backbone interact. energy: -0.001 local terms energy: -157.662453 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -48.906 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: 8 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -579.199023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.199023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.543070 (E_RNA) where: Base-Base interactions energy: -427.074 where: short stacking energy: -163.829 Base-Backbone interact. energy: -0.008 local terms energy: -152.832312 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -551.060640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.060640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.013569 (E_RNA) where: Base-Base interactions energy: -397.648 where: short stacking energy: -148.086 Base-Backbone interact. energy: -0.121 local terms energy: -154.244249 where: bonds (distance) C4'-P energy: -32.473 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -42.669 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: 6, replica: 2 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -559.194272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.194272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.543344 (E_RNA) where: Base-Base interactions energy: -420.144 where: short stacking energy: -155.785 Base-Backbone interact. energy: -0.001 local terms energy: -139.398865 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -557.284221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.284221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.970176 (E_RNA) where: Base-Base interactions energy: -414.736 where: short stacking energy: -162.524 Base-Backbone interact. energy: 2.526 local terms energy: -145.760779 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -47.801 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: 8, replica: 7 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -495.590554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.590554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.517901 (E_RNA) where: Base-Base interactions energy: -368.691 where: short stacking energy: -137.885 Base-Backbone interact. energy: 0.430 local terms energy: -129.256419 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -34.076 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -490.109287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.109287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.011858 (E_RNA) where: Base-Base interactions energy: -368.613 where: short stacking energy: -141.866 Base-Backbone interact. energy: -1.545 local terms energy: -121.854302 where: bonds (distance) C4'-P energy: -13.026 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -21.843 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -37.979 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -479.371639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.371639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.977148 (E_RNA) where: Base-Base interactions energy: -365.808 where: short stacking energy: -136.463 Base-Backbone interact. energy: -0.183 local terms energy: -115.986071 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -13.604 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -35.421 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: 1, replica: 10 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -600.258379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.258379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.516642 (E_RNA) where: Base-Base interactions energy: -437.684 where: short stacking energy: -171.059 Base-Backbone interact. energy: -0.292 local terms energy: -162.541091 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -51.109 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -590.308569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.308569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.705991 (E_RNA) where: Base-Base interactions energy: -426.959 where: short stacking energy: -168.925 Base-Backbone interact. energy: -0.001 local terms energy: -163.746904 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -50.605 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: 3, replica: 3 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -588.752989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.752989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.993405 (E_RNA) where: Base-Base interactions energy: -426.629 where: short stacking energy: -164.170 Base-Backbone interact. energy: -0.001 local terms energy: -162.363955 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -50.459 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: 8 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -575.247022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.247022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.843268 (E_RNA) where: Base-Base interactions energy: -419.416 where: short stacking energy: -164.162 Base-Backbone interact. energy: -0.578 local terms energy: -155.849893 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -48.761 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: 5, replica: 4 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -539.460724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.460724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.529814 (E_RNA) where: Base-Base interactions energy: -401.395 where: short stacking energy: -149.510 Base-Backbone interact. energy: 1.520 local terms energy: -139.690481 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -43.931 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -572.525743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.525743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.844333 (E_RNA) where: Base-Base interactions energy: -420.718 where: short stacking energy: -159.065 Base-Backbone interact. energy: -0.000 local terms energy: -152.126145 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -562.984645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.984645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.329844 (E_RNA) where: Base-Base interactions energy: -416.463 where: short stacking energy: -153.577 Base-Backbone interact. energy: -0.281 local terms energy: -146.585285 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -46.475 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -503.357122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.357122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.710872 (E_RNA) where: Base-Base interactions energy: -377.177 where: short stacking energy: -135.624 Base-Backbone interact. energy: 1.261 local terms energy: -130.794698 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -35.333 Dist. restrs. and SS energy: 3.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -495.188593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.188593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.115773 (E_RNA) where: Base-Base interactions energy: -377.238 where: short stacking energy: -138.262 Base-Backbone interact. energy: 1.333 local terms energy: -124.210927 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -17.565 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -40.921 Dist. restrs. and SS energy: 4.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -472.136122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.136122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.476940 (E_RNA) where: Base-Base interactions energy: -354.047 where: short stacking energy: -127.230 Base-Backbone interact. energy: 1.207 local terms energy: -125.636968 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -36.562 Dist. restrs. and SS energy: 6.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -600.261868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.261868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.418074 (E_RNA) where: Base-Base interactions energy: -434.741 where: short stacking energy: -167.209 Base-Backbone interact. energy: -0.005 local terms energy: -165.672245 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -28.187 tors. eta vs tors. theta energy: -52.135 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -598.141968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.141968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.370778 (E_RNA) where: Base-Base interactions energy: -440.669 where: short stacking energy: -168.359 Base-Backbone interact. energy: -0.005 local terms energy: -157.697398 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -49.203 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: 194 Temperature: 1.000000 Total energy: -586.593904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.593904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.944883 (E_RNA) where: Base-Base interactions energy: -428.459 where: short stacking energy: -170.131 Base-Backbone interact. energy: -0.006 local terms energy: -158.480640 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -48.215 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: 8 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -581.160291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.160291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.582922 (E_RNA) where: Base-Base interactions energy: -426.963 where: short stacking energy: -164.050 Base-Backbone interact. energy: -0.213 local terms energy: -154.465214 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -569.981467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.981467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.615695 (E_RNA) where: Base-Base interactions energy: -425.687 where: short stacking energy: -166.947 Base-Backbone interact. energy: -0.000 local terms energy: -144.928013 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -48.817 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: 6, replica: 4 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -544.380633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.380633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.146306 (E_RNA) where: Base-Base interactions energy: -401.287 where: short stacking energy: -147.862 Base-Backbone interact. energy: -0.180 local terms energy: -143.680123 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -43.515 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -511.260599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.260599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.023578 (E_RNA) where: Base-Base interactions energy: -378.420 where: short stacking energy: -133.401 Base-Backbone interact. energy: -0.185 local terms energy: -134.417896 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -38.856 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -548.183217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.183217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.482860 (E_RNA) where: Base-Base interactions energy: -406.953 where: short stacking energy: -160.350 Base-Backbone interact. energy: -0.022 local terms energy: -143.231287 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -46.038 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.724 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -493.118458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.118458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.546318 (E_RNA) where: Base-Base interactions energy: -368.301 where: short stacking energy: -127.638 Base-Backbone interact. energy: 3.800 local terms energy: -129.044658 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -38.821 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -476.557913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.557913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.264669 (E_RNA) where: Base-Base interactions energy: -348.234 where: short stacking energy: -125.684 Base-Backbone interact. energy: 1.055 local terms energy: -133.085273 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -39.305 Dist. restrs. and SS energy: 3.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -604.001576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.001576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.224109 (E_RNA) where: Base-Base interactions energy: -436.806 where: short stacking energy: -172.189 Base-Backbone interact. energy: -0.002 local terms energy: -167.416670 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -51.072 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -592.130342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.130342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.658545 (E_RNA) where: Base-Base interactions energy: -434.433 where: short stacking energy: -169.544 Base-Backbone interact. energy: -0.041 local terms energy: -158.875646 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -579.117749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.117749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.452523 (E_RNA) where: Base-Base interactions energy: -423.165 where: short stacking energy: -162.652 Base-Backbone interact. energy: -0.197 local terms energy: -156.089956 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -25.497 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -575.745327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.745327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.081476 (E_RNA) where: Base-Base interactions energy: -418.872 where: short stacking energy: -160.987 Base-Backbone interact. energy: -0.045 local terms energy: -158.054639 where: bonds (distance) C4'-P energy: -31.869 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -571.859572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.859572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.425697 (E_RNA) where: Base-Base interactions energy: -424.621 where: short stacking energy: -165.877 Base-Backbone interact. energy: -0.576 local terms energy: -148.801685 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.573 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -525.873574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.873574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.875418 (E_RNA) where: Base-Base interactions energy: -372.762 where: short stacking energy: -137.329 Base-Backbone interact. energy: -0.943 local terms energy: -155.170673 where: bonds (distance) C4'-P energy: -31.479 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -39.651 Dist. restrs. and SS energy: 3.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -524.095641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.095641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.118867 (E_RNA) where: Base-Base interactions energy: -383.975 where: short stacking energy: -141.741 Base-Backbone interact. energy: 0.196 local terms energy: -141.339682 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -41.593 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -551.520459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.520459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.091848 (E_RNA) where: Base-Base interactions energy: -410.610 where: short stacking energy: -156.863 Base-Backbone interact. energy: -0.242 local terms energy: -141.287485 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -464.573414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.573414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.124168 (E_RNA) where: Base-Base interactions energy: -337.689 where: short stacking energy: -125.333 Base-Backbone interact. energy: 7.058 local terms energy: -137.492522 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -31.152 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -40.669 Dist. restrs. and SS energy: 3.551 (S_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: 195 Temperature: 1.350000 Total energy: -505.458552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.458552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.307256 (E_RNA) where: Base-Base interactions energy: -380.807 where: short stacking energy: -143.233 Base-Backbone interact. energy: 5.432 local terms energy: -130.932675 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -37.595 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: 1, replica: 1 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -605.528728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.528728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.675536 (E_RNA) where: Base-Base interactions energy: -440.515 where: short stacking energy: -174.074 Base-Backbone interact. energy: -0.001 local terms energy: -165.160344 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -50.276 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: 2, replica: 3 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -590.103517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.103517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.349288 (E_RNA) where: Base-Base interactions energy: -433.527 where: short stacking energy: -167.892 Base-Backbone interact. energy: -0.000 local terms energy: -156.821911 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -583.707802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.707802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.969164 (E_RNA) where: Base-Base interactions energy: -424.802 where: short stacking energy: -166.124 Base-Backbone interact. energy: -0.399 local terms energy: -158.767783 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -32.793 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -577.403283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.403283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.685101 (E_RNA) where: Base-Base interactions energy: -421.517 where: short stacking energy: -161.329 Base-Backbone interact. energy: -0.157 local terms energy: -156.011586 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -46.727 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -578.008858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.008858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.266504 (E_RNA) where: Base-Base interactions energy: -419.667 where: short stacking energy: -164.014 Base-Backbone interact. energy: -0.002 local terms energy: -158.597248 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -46.664 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -528.592339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.592339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.796168 (E_RNA) where: Base-Base interactions energy: -397.034 where: short stacking energy: -139.129 Base-Backbone interact. energy: -0.123 local terms energy: -132.638242 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -37.159 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -548.636759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.636759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.043545 (E_RNA) where: Base-Base interactions energy: -404.165 where: short stacking energy: -151.323 Base-Backbone interact. energy: -0.023 local terms energy: -144.855588 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -526.712713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.712713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.178732 (E_RNA) where: Base-Base interactions energy: -391.134 where: short stacking energy: -138.062 Base-Backbone interact. energy: -0.015 local terms energy: -136.029842 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -40.853 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -492.320011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.320011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.386316 (E_RNA) where: Base-Base interactions energy: -357.237 where: short stacking energy: -132.101 Base-Backbone interact. energy: 1.669 local terms energy: -139.817805 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -39.148 Dist. restrs. and SS energy: 3.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -440.843559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.843559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.550436 (E_RNA) where: Base-Base interactions energy: -333.074 where: short stacking energy: -117.814 Base-Backbone interact. energy: -0.195 local terms energy: -110.281727 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -22.804 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -27.617 Dist. restrs. and SS energy: 2.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -598.658628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.658628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.812973 (E_RNA) where: Base-Base interactions energy: -442.556 where: short stacking energy: -172.476 Base-Backbone interact. energy: -0.050 local terms energy: -156.207782 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -52.209 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -590.028238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.028238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.468241 (E_RNA) where: Base-Base interactions energy: -429.398 where: short stacking energy: -164.893 Base-Backbone interact. energy: -0.239 local terms energy: -160.830907 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -47.927 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -580.495085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.495085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.629534 (E_RNA) where: Base-Base interactions energy: -430.811 where: short stacking energy: -164.947 Base-Backbone interact. energy: -0.099 local terms energy: -151.718973 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -35.356 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -577.714556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.714556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.716961 (E_RNA) where: Base-Base interactions energy: -415.604 where: short stacking energy: -160.294 Base-Backbone interact. energy: -0.002 local terms energy: -163.111223 where: bonds (distance) C4'-P energy: -34.038 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -48.001 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -581.048954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.048954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.325085 (E_RNA) where: Base-Base interactions energy: -427.914 where: short stacking energy: -168.968 Base-Backbone interact. energy: -0.005 local terms energy: -153.405587 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -556.310547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.310547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.604493 (E_RNA) where: Base-Base interactions energy: -420.496 where: short stacking energy: -159.016 Base-Backbone interact. energy: -0.032 local terms energy: -136.076226 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -45.911 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -516.969401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.969401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.835250 (E_RNA) where: Base-Base interactions energy: -383.715 where: short stacking energy: -137.742 Base-Backbone interact. energy: -1.367 local terms energy: -133.752459 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -38.592 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -498.373328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.373328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.066921 (E_RNA) where: Base-Base interactions energy: -369.948 where: short stacking energy: -136.664 Base-Backbone interact. energy: 0.962 local terms energy: -132.080689 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -41.416 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: 9, replica: 4 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -506.616729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.616729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.626527 (E_RNA) where: Base-Base interactions energy: -366.523 where: short stacking energy: -137.849 Base-Backbone interact. energy: -0.021 local terms energy: -142.082643 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -41.763 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -436.926706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.926706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.100955 (E_RNA) where: Base-Base interactions energy: -316.632 where: short stacking energy: -115.943 Base-Backbone interact. energy: 0.955 local terms energy: -127.423873 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -33.499 Dist. restrs. and SS energy: 6.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -600.369465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.369465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.567006 (E_RNA) where: Base-Base interactions energy: -440.282 where: short stacking energy: -171.578 Base-Backbone interact. energy: -0.002 local terms energy: -160.283079 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -49.608 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: 1 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -593.023103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.023103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.750590 (E_RNA) where: Base-Base interactions energy: -428.644 where: short stacking energy: -167.026 Base-Backbone interact. energy: -0.002 local terms energy: -165.104453 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -51.052 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: 3, replica: 10 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -581.746463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.746463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.990852 (E_RNA) where: Base-Base interactions energy: -422.546 where: short stacking energy: -161.331 Base-Backbone interact. energy: -0.042 local terms energy: -159.402588 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -29.950 tors. eta vs tors. theta energy: -48.509 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: 9 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -582.371720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.371720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.882744 (E_RNA) where: Base-Base interactions energy: -423.611 where: short stacking energy: -157.138 Base-Backbone interact. energy: -0.316 local terms energy: -158.956307 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -51.207 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -567.760276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.760276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.854989 (E_RNA) where: Base-Base interactions energy: -416.784 where: short stacking energy: -156.856 Base-Backbone interact. energy: -0.000 local terms energy: -151.070293 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -46.835 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -562.104801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.104801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.463314 (E_RNA) where: Base-Base interactions energy: -410.773 where: short stacking energy: -158.791 Base-Backbone interact. energy: -0.275 local terms energy: -151.414901 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -46.834 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -525.259520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.259520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.891900 (E_RNA) where: Base-Base interactions energy: -385.034 where: short stacking energy: -147.291 Base-Backbone interact. energy: -0.325 local terms energy: -141.532450 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -39.554 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -510.107038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.107038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.463752 (E_RNA) where: Base-Base interactions energy: -376.238 where: short stacking energy: -130.541 Base-Backbone interact. energy: -0.867 local terms energy: -135.358972 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -40.223 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -469.343046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.343046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.487315 (E_RNA) where: Base-Base interactions energy: -356.661 where: short stacking energy: -127.274 Base-Backbone interact. energy: 1.312 local terms energy: -116.137828 where: bonds (distance) C4'-P energy: -11.933 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -30.411 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -489.360740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.360740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.989103 (E_RNA) where: Base-Base interactions energy: -368.898 where: short stacking energy: -132.356 Base-Backbone interact. energy: -0.168 local terms energy: -123.923766 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -39.957 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: 1, replica: 3 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -596.878672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.878672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.005618 (E_RNA) where: Base-Base interactions energy: -435.745 where: short stacking energy: -170.105 Base-Backbone interact. energy: -0.000 local terms energy: -161.259745 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -588.962843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.962843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.368647 (E_RNA) where: Base-Base interactions energy: -432.178 where: short stacking energy: -171.292 Base-Backbone interact. energy: -0.218 local terms energy: -158.411339 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -50.708 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.438 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -586.976020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.976020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.361069 (E_RNA) where: Base-Base interactions energy: -427.807 where: short stacking energy: -167.357 Base-Backbone interact. energy: -0.041 local terms energy: -159.512512 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -575.802192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.802192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.075246 (E_RNA) where: Base-Base interactions energy: -417.656 where: short stacking energy: -159.384 Base-Backbone interact. energy: 0.493 local terms energy: -158.912397 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -46.954 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -580.578496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.578496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.178923 (E_RNA) where: Base-Base interactions energy: -424.978 where: short stacking energy: -163.082 Base-Backbone interact. energy: -1.045 local terms energy: -155.156060 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -49.120 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: 6, replica: 7 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -531.256786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.256786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.376792 (E_RNA) where: Base-Base interactions energy: -396.288 where: short stacking energy: -149.223 Base-Backbone interact. energy: 0.017 local terms energy: -136.105879 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -41.939 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: 7, replica: 2 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -547.067612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.067612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.516847 (E_RNA) where: Base-Base interactions energy: -398.467 where: short stacking energy: -150.657 Base-Backbone interact. energy: -0.004 local terms energy: -149.045852 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -47.099 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: 8, replica: 5 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -507.682635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.682635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.452192 (E_RNA) where: Base-Base interactions energy: -372.335 where: short stacking energy: -135.064 Base-Backbone interact. energy: 1.805 local terms energy: -138.921845 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -39.379 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -462.434785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.434785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.079682 (E_RNA) where: Base-Base interactions energy: -342.683 where: short stacking energy: -126.758 Base-Backbone interact. energy: 0.116 local terms energy: -126.512968 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -34.434 Dist. restrs. and SS energy: 6.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -484.576155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.576155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.734990 (E_RNA) where: Base-Base interactions energy: -370.288 where: short stacking energy: -144.878 Base-Backbone interact. energy: -0.027 local terms energy: -117.419706 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -37.203 Dist. restrs. and SS energy: 3.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -597.610217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.610217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.981153 (E_RNA) where: Base-Base interactions energy: -428.801 where: short stacking energy: -161.925 Base-Backbone interact. energy: -0.041 local terms energy: -169.151848 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -594.058070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.058070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.625504 (E_RNA) where: Base-Base interactions energy: -437.282 where: short stacking energy: -168.436 Base-Backbone interact. energy: -0.001 local terms energy: -157.342874 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -576.686553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.686553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.144516 (E_RNA) where: Base-Base interactions energy: -419.789 where: short stacking energy: -157.288 Base-Backbone interact. energy: -0.050 local terms energy: -157.305518 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -50.173 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: 1 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -573.208927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.208927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.705555 (E_RNA) where: Base-Base interactions energy: -429.650 where: short stacking energy: -169.902 Base-Backbone interact. energy: -0.001 local terms energy: -146.054649 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.001 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -573.788467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.788467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.915669 (E_RNA) where: Base-Base interactions energy: -424.033 where: short stacking energy: -163.627 Base-Backbone interact. energy: -0.006 local terms energy: -149.877038 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -47.168 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: 7 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -528.659824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.659824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.212856 (E_RNA) where: Base-Base interactions energy: -382.719 where: short stacking energy: -142.780 Base-Backbone interact. energy: -0.335 local terms energy: -146.158957 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -41.318 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: 7, replica: 2 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -555.392537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.392537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.893416 (E_RNA) where: Base-Base interactions energy: -422.567 where: short stacking energy: -161.037 Base-Backbone interact. energy: -0.001 local terms energy: -133.325326 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -48.896 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: 5 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -512.577931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.577931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.462545 (E_RNA) where: Base-Base interactions energy: -384.499 where: short stacking energy: -141.712 Base-Backbone interact. energy: 0.957 local terms energy: -129.920125 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -37.672 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: 9, replica: 4 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -497.364962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.364962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.574327 (E_RNA) where: Base-Base interactions energy: -367.187 where: short stacking energy: -136.652 Base-Backbone interact. energy: -0.196 local terms energy: -130.191144 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -41.904 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: 10, replica: 6 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -450.570124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.570124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.311886 (E_RNA) where: Base-Base interactions energy: -345.145 where: short stacking energy: -127.197 Base-Backbone interact. energy: 1.109 local terms energy: -110.275932 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -34.285 Dist. restrs. and SS energy: 3.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -596.141984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.141984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.018017 (E_RNA) where: Base-Base interactions energy: -438.133 where: short stacking energy: -170.570 Base-Backbone interact. energy: -0.002 local terms energy: -161.707089 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -50.781 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.824 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -584.847275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.847275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.235782 (E_RNA) where: Base-Base interactions energy: -433.038 where: short stacking energy: -168.229 Base-Backbone interact. energy: -0.577 local terms energy: -151.619993 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -581.990549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.990549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.331875 (E_RNA) where: Base-Base interactions energy: -422.638 where: short stacking energy: -163.228 Base-Backbone interact. energy: -0.007 local terms energy: -160.887262 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -47.814 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -584.310929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.310929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.376719 (E_RNA) where: Base-Base interactions energy: -419.289 where: short stacking energy: -164.233 Base-Backbone interact. energy: -0.003 local terms energy: -165.084915 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -569.869985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.869985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.034644 (E_RNA) where: Base-Base interactions energy: -419.990 where: short stacking energy: -156.580 Base-Backbone interact. energy: -0.000 local terms energy: -150.370765 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -47.952 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -560.389454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.389454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.667799 (E_RNA) where: Base-Base interactions energy: -424.034 where: short stacking energy: -164.513 Base-Backbone interact. energy: -0.002 local terms energy: -136.631494 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -14.001 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -47.305 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -516.763637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.763637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.360926 (E_RNA) where: Base-Base interactions energy: -380.583 where: short stacking energy: -147.204 Base-Backbone interact. energy: -1.425 local terms energy: -136.352779 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: -38.890 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: 8, replica: 5 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -495.623185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.623185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.354657 (E_RNA) where: Base-Base interactions energy: -372.957 where: short stacking energy: -132.511 Base-Backbone interact. energy: 0.549 local terms energy: -126.946292 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -38.523 Dist. restrs. and SS energy: 3.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -482.049040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.049040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.718775 (E_RNA) where: Base-Base interactions energy: -366.767 where: short stacking energy: -135.228 Base-Backbone interact. energy: 2.008 local terms energy: -119.959540 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -39.987 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -445.403550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.403550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.198180 (E_RNA) where: Base-Base interactions energy: -338.261 where: short stacking energy: -121.241 Base-Backbone interact. energy: -0.646 local terms energy: -110.291170 where: bonds (distance) C4'-P energy: -14.988 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -32.135 Dist. restrs. and SS energy: 3.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -596.540940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.540940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.758469 (E_RNA) where: Base-Base interactions energy: -437.379 where: short stacking energy: -169.611 Base-Backbone interact. energy: -0.003 local terms energy: -159.376554 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -47.708 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -593.631656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.631656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.116723 (E_RNA) where: Base-Base interactions energy: -427.990 where: short stacking energy: -163.494 Base-Backbone interact. energy: -0.290 local terms energy: -165.835819 where: bonds (distance) C4'-P energy: -32.764 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -589.793442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.793442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.569566 (E_RNA) where: Base-Base interactions energy: -419.377 where: short stacking energy: -164.373 Base-Backbone interact. energy: -0.007 local terms energy: -172.562750 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -51.149 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.377 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -580.888181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.888181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.270932 (E_RNA) where: Base-Base interactions energy: -420.904 where: short stacking energy: -157.865 Base-Backbone interact. energy: -0.003 local terms energy: -161.125950 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -50.910 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -566.906761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.906761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.457699 (E_RNA) where: Base-Base interactions energy: -430.512 where: short stacking energy: -161.319 Base-Backbone interact. energy: -0.003 local terms energy: -136.942044 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -46.981 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: 8 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -565.791039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.791039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.211765 (E_RNA) where: Base-Base interactions energy: -413.341 where: short stacking energy: -158.825 Base-Backbone interact. energy: -0.005 local terms energy: -152.866144 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -51.534 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: 202 Temperature: 1.200000 Total energy: -508.967080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.967080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.602482 (E_RNA) where: Base-Base interactions energy: -365.877 where: short stacking energy: -130.661 Base-Backbone interact. energy: -0.899 local terms energy: -142.826049 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -34.886 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -35.788 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -489.920666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.920666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.522168 (E_RNA) where: Base-Base interactions energy: -364.354 where: short stacking energy: -133.571 Base-Backbone interact. energy: 1.519 local terms energy: -127.687063 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -36.497 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -434.162127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.162127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.496402 (E_RNA) where: Base-Base interactions energy: -321.550 where: short stacking energy: -112.497 Base-Backbone interact. energy: 0.841 local terms energy: -118.787508 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -14.900 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -36.284 Dist. restrs. and SS energy: 5.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -492.663612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.663612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.369188 (E_RNA) where: Base-Base interactions energy: -377.063 where: short stacking energy: -143.909 Base-Backbone interact. energy: 1.499 local terms energy: -119.805094 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -21.009 flat angles P-C4'-P energy: -10.745 tors. eta vs tors. theta energy: -42.285 Dist. restrs. and SS energy: 2.706 (S_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: 203 Temperature: 0.900000 Total energy: -601.201413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.201413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.386298 (E_RNA) where: Base-Base interactions energy: -445.282 where: short stacking energy: -174.881 Base-Backbone interact. energy: -0.000 local terms energy: -156.465460 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -591.988353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.988353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.787514 (E_RNA) where: Base-Base interactions energy: -426.539 where: short stacking energy: -162.398 Base-Backbone interact. energy: -0.050 local terms energy: -166.198259 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -51.151 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: 3, replica: 10 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -587.121579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.121579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.868663 (E_RNA) where: Base-Base interactions energy: -434.901 where: short stacking energy: -170.298 Base-Backbone interact. energy: -0.002 local terms energy: -154.547851 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -51.705 Dist. restrs. and SS energy: 1.747 (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: 1 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -580.534188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.534188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.963978 (E_RNA) where: Base-Base interactions energy: -421.288 where: short stacking energy: -162.692 Base-Backbone interact. energy: -0.280 local terms energy: -159.396403 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -573.672006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.672006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.905886 (E_RNA) where: Base-Base interactions energy: -424.522 where: short stacking energy: -161.259 Base-Backbone interact. energy: -0.001 local terms energy: -149.382822 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -46.831 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -534.510380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.510380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.766569 (E_RNA) where: Base-Base interactions energy: -397.369 where: short stacking energy: -146.645 Base-Backbone interact. energy: 1.283 local terms energy: -138.680343 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -36.938 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -561.156604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.156604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.266947 (E_RNA) where: Base-Base interactions energy: -418.307 where: short stacking energy: -154.952 Base-Backbone interact. energy: -0.004 local terms energy: -142.955391 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -22.835 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -48.882 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: 8, replica: 5 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -509.900384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.900384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.000503 (E_RNA) where: Base-Base interactions energy: -377.302 where: short stacking energy: -130.014 Base-Backbone interact. energy: -0.402 local terms energy: -134.296058 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -36.153 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -428.734914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.734914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.495862 (E_RNA) where: Base-Base interactions energy: -318.928 where: short stacking energy: -107.159 Base-Backbone interact. energy: -0.230 local terms energy: -114.337529 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -18.364 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -28.303 Dist. restrs. and SS energy: 4.761 (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: 4 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -477.570501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.570501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.785950 (E_RNA) where: Base-Base interactions energy: -363.788 where: short stacking energy: -136.794 Base-Backbone interact. energy: -0.248 local terms energy: -117.750570 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -15.661 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -45.950 Dist. restrs. and SS energy: 4.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -599.320283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.320283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.523813 (E_RNA) where: Base-Base interactions energy: -435.224 where: short stacking energy: -167.019 Base-Backbone interact. energy: -0.002 local terms energy: -164.298231 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -588.676466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.676466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.925149 (E_RNA) where: Base-Base interactions energy: -434.970 where: short stacking energy: -162.298 Base-Backbone interact. energy: -0.011 local terms energy: -153.943664 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -51.696 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -589.416091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.416091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.914526 (E_RNA) where: Base-Base interactions energy: -423.140 where: short stacking energy: -159.471 Base-Backbone interact. energy: 0.054 local terms energy: -166.828669 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -581.957237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.957237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.389378 (E_RNA) where: Base-Base interactions energy: -429.811 where: short stacking energy: -167.660 Base-Backbone interact. energy: -0.124 local terms energy: -152.453986 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -580.214717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.214717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.419010 (E_RNA) where: Base-Base interactions energy: -423.869 where: short stacking energy: -160.367 Base-Backbone interact. energy: -0.651 local terms energy: -155.899064 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -47.796 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: 6, replica: 7 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -520.716219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.716219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.936670 (E_RNA) where: Base-Base interactions energy: -381.945 where: short stacking energy: -146.080 Base-Backbone interact. energy: 1.540 local terms energy: -143.531982 where: bonds (distance) C4'-P energy: -31.622 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -40.336 Dist. restrs. and SS energy: 3.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -557.656373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.656373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.058171 (E_RNA) where: Base-Base interactions energy: -411.602 where: short stacking energy: -159.250 Base-Backbone interact. energy: -0.122 local terms energy: -146.969101 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -19.258 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -526.049490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.049490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.359135 (E_RNA) where: Base-Base interactions energy: -390.231 where: short stacking energy: -144.106 Base-Backbone interact. energy: 4.586 local terms energy: -142.713958 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -41.355 Dist. restrs. and SS energy: 2.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -496.549346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.549346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.250347 (E_RNA) where: Base-Base interactions energy: -368.358 where: short stacking energy: -133.095 Base-Backbone interact. energy: -0.001 local terms energy: -128.890829 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -19.084 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -39.567 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -407.690194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.690194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.106994 (E_RNA) where: Base-Base interactions energy: -282.723 where: short stacking energy: -101.229 Base-Backbone interact. energy: -0.092 local terms energy: -133.291622 where: bonds (distance) C4'-P energy: -32.891 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -26.253 Dist. restrs. and SS energy: 8.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -602.679494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.679494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.806061 (E_RNA) where: Base-Base interactions energy: -441.433 where: short stacking energy: -172.420 Base-Backbone interact. energy: -0.004 local terms energy: -161.368875 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -51.137 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -596.622955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.622955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.720009 (E_RNA) where: Base-Base interactions energy: -428.390 where: short stacking energy: -169.908 Base-Backbone interact. energy: -0.012 local terms energy: -168.318952 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -36.136 flat angles P-C4'-P energy: -28.054 tors. eta vs tors. theta energy: -50.248 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: 10 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -590.642121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.642121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.039127 (E_RNA) where: Base-Base interactions energy: -425.580 where: short stacking energy: -162.930 Base-Backbone interact. energy: -0.001 local terms energy: -168.989325 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -33.894 flat angles C4'-P-C4' energy: -36.167 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -51.928 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.531 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -584.362364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.362364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.523878 (E_RNA) where: Base-Base interactions energy: -427.938 where: short stacking energy: -165.406 Base-Backbone interact. energy: -0.157 local terms energy: -156.428638 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: -49.907 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: 205 Temperature: 1.100000 Total energy: -575.059151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.059151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.777704 (E_RNA) where: Base-Base interactions energy: -421.483 where: short stacking energy: -165.426 Base-Backbone interact. energy: -0.003 local terms energy: -155.035497 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -566.871305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.871305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.046494 (E_RNA) where: Base-Base interactions energy: -415.767 where: short stacking energy: -162.464 Base-Backbone interact. energy: -0.002 local terms energy: -151.919494 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -47.978 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -515.654395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.654395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.498301 (E_RNA) where: Base-Base interactions energy: -387.879 where: short stacking energy: -146.922 Base-Backbone interact. energy: -0.024 local terms energy: -128.595961 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -36.720 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: 8, replica: 4 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -511.168667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.168667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.949891 (E_RNA) where: Base-Base interactions energy: -385.377 where: short stacking energy: -133.289 Base-Backbone interact. energy: 1.601 local terms energy: -128.173746 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -40.989 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -495.548930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.548930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.444248 (E_RNA) where: Base-Base interactions energy: -365.153 where: short stacking energy: -135.757 Base-Backbone interact. energy: 1.803 local terms energy: -136.094691 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -40.237 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: 6 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -402.868169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.868169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.835744 (E_RNA) where: Base-Base interactions energy: -305.105 where: short stacking energy: -109.691 Base-Backbone interact. energy: 0.106 local terms energy: -105.837136 where: bonds (distance) C4'-P energy: -14.139 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -7.425 tors. eta vs tors. theta energy: -35.272 Dist. restrs. and SS energy: 7.968 (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: 3 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -599.713270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.713270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.811709 (E_RNA) where: Base-Base interactions energy: -441.783 where: short stacking energy: -171.748 Base-Backbone interact. energy: -0.001 local terms energy: -158.026913 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -29.398 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -593.861745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.861745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.090693 (E_RNA) where: Base-Base interactions energy: -430.698 where: short stacking energy: -159.036 Base-Backbone interact. energy: -0.293 local terms energy: -163.099578 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -50.382 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: 2 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -585.873970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.873970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.036308 (E_RNA) where: Base-Base interactions energy: -428.559 where: short stacking energy: -165.334 Base-Backbone interact. energy: -0.002 local terms energy: -157.475924 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -581.912528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.912528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.334363 (E_RNA) where: Base-Base interactions energy: -430.408 where: short stacking energy: -164.001 Base-Backbone interact. energy: -0.006 local terms energy: -151.919792 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -47.727 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -573.589699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.589699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.788147 (E_RNA) where: Base-Base interactions energy: -416.986 where: short stacking energy: -160.362 Base-Backbone interact. energy: -0.003 local terms energy: -156.799667 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -52.103 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -560.231667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.231667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.678134 (E_RNA) where: Base-Base interactions energy: -407.324 where: short stacking energy: -153.734 Base-Backbone interact. energy: -0.126 local terms energy: -153.228395 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -47.297 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -525.858521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.858521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.404514 (E_RNA) where: Base-Base interactions energy: -396.679 where: short stacking energy: -142.421 Base-Backbone interact. energy: -0.168 local terms energy: -129.557792 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -40.230 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -510.694942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.694942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.994678 (E_RNA) where: Base-Base interactions energy: -374.919 where: short stacking energy: -136.014 Base-Backbone interact. energy: -0.142 local terms energy: -136.933691 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -40.978 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -491.974617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.974617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.704410 (E_RNA) where: Base-Base interactions energy: -365.941 where: short stacking energy: -133.245 Base-Backbone interact. energy: 0.947 local terms energy: -129.710160 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -36.556 Dist. restrs. and SS energy: 2.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -424.233552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.233552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.605946 (E_RNA) where: Base-Base interactions energy: -307.740 where: short stacking energy: -116.233 Base-Backbone interact. energy: 0.312 local terms energy: -121.177964 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -31.592 Dist. restrs. and SS energy: 4.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -600.519574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.519574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.868656 (E_RNA) where: Base-Base interactions energy: -436.671 where: short stacking energy: -164.832 Base-Backbone interact. energy: -0.446 local terms energy: -164.462737 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -33.681 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -49.292 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -593.469982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.469982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.723375 (E_RNA) where: Base-Base interactions energy: -433.774 where: short stacking energy: -170.273 Base-Backbone interact. energy: -0.293 local terms energy: -159.656214 where: bonds (distance) C4'-P energy: -27.367 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -52.234 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -595.478148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.478148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.591544 (E_RNA) where: Base-Base interactions energy: -431.922 where: short stacking energy: -167.240 Base-Backbone interact. energy: -0.000 local terms energy: -164.459888 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -581.856968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.856968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.990327 (E_RNA) where: Base-Base interactions energy: -428.622 where: short stacking energy: -165.609 Base-Backbone interact. energy: -0.042 local terms energy: -153.637581 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -17.546 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -51.122 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -585.021412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.021412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.621231 (E_RNA) where: Base-Base interactions energy: -427.850 where: short stacking energy: -157.906 Base-Backbone interact. energy: -0.002 local terms energy: -157.768720 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -49.826 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: 6, replica: 1 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -568.040404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.040404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.585339 (E_RNA) where: Base-Base interactions energy: -411.118 where: short stacking energy: -158.679 Base-Backbone interact. energy: -0.002 local terms energy: -157.465320 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -49.707 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: 7, replica: 4 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -521.678851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.678851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.356846 (E_RNA) where: Base-Base interactions energy: -386.914 where: short stacking energy: -136.960 Base-Backbone interact. energy: -0.363 local terms energy: -135.078946 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -40.892 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: 8, replica: 7 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -497.999954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.999954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.491901 (E_RNA) where: Base-Base interactions energy: -380.173 where: short stacking energy: -145.440 Base-Backbone interact. energy: -0.358 local terms energy: -118.961578 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -16.190 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: -38.747 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -481.805782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.805782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.357524 (E_RNA) where: Base-Base interactions energy: -361.962 where: short stacking energy: -129.244 Base-Backbone interact. energy: -0.564 local terms energy: -122.831805 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -17.339 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -37.696 Dist. restrs. and SS energy: 3.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -419.009295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.009295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.387275 (E_RNA) where: Base-Base interactions energy: -322.878 where: short stacking energy: -105.539 Base-Backbone interact. energy: 1.333 local terms energy: -102.841893 where: bonds (distance) C4'-P energy: -12.890 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -25.240 Dist. restrs. and SS energy: 5.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -600.563118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.563118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.612327 (E_RNA) where: Base-Base interactions energy: -436.855 where: short stacking energy: -169.463 Base-Backbone interact. energy: -0.043 local terms energy: -163.714006 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -51.067 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -593.320701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.320701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.497043 (E_RNA) where: Base-Base interactions energy: -432.507 where: short stacking energy: -160.078 Base-Backbone interact. energy: -0.244 local terms energy: -160.746782 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -32.154 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -51.806 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: 8 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -577.684465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.684465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.198255 (E_RNA) where: Base-Base interactions energy: -418.676 where: short stacking energy: -158.517 Base-Backbone interact. energy: -0.134 local terms energy: -159.606975 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -49.935 Dist. restrs. and SS energy: 0.514 (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: 9 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -580.834990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.834990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.128587 (E_RNA) where: Base-Base interactions energy: -426.626 where: short stacking energy: -162.525 Base-Backbone interact. energy: -0.004 local terms energy: -154.498904 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -51.443 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -575.618778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.618778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.297370 (E_RNA) where: Base-Base interactions energy: -423.555 where: short stacking energy: -162.528 Base-Backbone interact. energy: -0.001 local terms energy: -153.403501 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -578.153260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.153260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.332591 (E_RNA) where: Base-Base interactions energy: -427.751 where: short stacking energy: -165.143 Base-Backbone interact. energy: -0.000 local terms energy: -150.581352 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -51.962 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: 7, replica: 7 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -509.452146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.452146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.259149 (E_RNA) where: Base-Base interactions energy: -376.808 where: short stacking energy: -141.238 Base-Backbone interact. energy: -0.722 local terms energy: -132.729003 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -42.240 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -533.120404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.120404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.954179 (E_RNA) where: Base-Base interactions energy: -391.651 where: short stacking energy: -140.196 Base-Backbone interact. energy: -0.155 local terms energy: -142.147721 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -42.170 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: 9, replica: 5 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -497.782649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.782649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.762349 (E_RNA) where: Base-Base interactions energy: -372.857 where: short stacking energy: -140.940 Base-Backbone interact. energy: -0.540 local terms energy: -128.364549 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -37.009 Dist. restrs. and SS energy: 3.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -398.963447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.963447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.083605 (E_RNA) where: Base-Base interactions energy: -310.714 where: short stacking energy: -114.245 Base-Backbone interact. energy: -0.455 local terms energy: -95.914619 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -16.218 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -23.042 Dist. restrs. and SS energy: 8.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -604.541078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.541078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.803776 (E_RNA) where: Base-Base interactions energy: -438.509 where: short stacking energy: -170.851 Base-Backbone interact. energy: -0.165 local terms energy: -166.323271 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -27.347 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -594.368460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.368460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.925711 (E_RNA) where: Base-Base interactions energy: -425.624 where: short stacking energy: -162.306 Base-Backbone interact. energy: -0.002 local terms energy: -171.252699 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -34.782 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.953 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -592.817262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.817262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.423789 (E_RNA) where: Base-Base interactions energy: -430.082 where: short stacking energy: -163.739 Base-Backbone interact. energy: -0.004 local terms energy: -163.338472 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -35.277 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -49.304 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: 1 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -586.671113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.671113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.825100 (E_RNA) where: Base-Base interactions energy: -431.764 where: short stacking energy: -162.642 Base-Backbone interact. energy: -0.159 local terms energy: -154.967957 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -568.946480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.946480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.502856 (E_RNA) where: Base-Base interactions energy: -416.154 where: short stacking energy: -163.841 Base-Backbone interact. energy: -0.008 local terms energy: -153.340707 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -48.534 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: 209 Temperature: 1.150000 Total energy: -567.316637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.316637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.640360 (E_RNA) where: Base-Base interactions energy: -417.723 where: short stacking energy: -163.829 Base-Backbone interact. energy: -0.002 local terms energy: -149.914843 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -48.381 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: 7, replica: 7 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -511.307172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.307172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.853149 (E_RNA) where: Base-Base interactions energy: -381.076 where: short stacking energy: -144.188 Base-Backbone interact. energy: -1.505 local terms energy: -129.272351 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -38.048 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -508.223951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.223951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.761712 (E_RNA) where: Base-Base interactions energy: -381.399 where: short stacking energy: -134.274 Base-Backbone interact. energy: 3.473 local terms energy: -130.834956 where: bonds (distance) C4'-P energy: -15.732 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -40.124 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -523.152029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.152029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.445817 (E_RNA) where: Base-Base interactions energy: -390.197 where: short stacking energy: -142.373 Base-Backbone interact. energy: 0.650 local terms energy: -133.899681 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -44.800 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: 10, replica: 6 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -423.771935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.771935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.486845 (E_RNA) where: Base-Base interactions energy: -322.206 where: short stacking energy: -105.973 Base-Backbone interact. energy: 0.602 local terms energy: -108.883018 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -20.372 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -27.033 Dist. restrs. and SS energy: 6.715 (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: 210 Temperature: 0.900000 Total energy: -602.721908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.721908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.896829 (E_RNA) where: Base-Base interactions energy: -439.147 where: short stacking energy: -171.905 Base-Backbone interact. energy: -0.001 local terms energy: -164.446115 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -34.556 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -50.928 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -590.743725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.743725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.905001 (E_RNA) where: Base-Base interactions energy: -426.944 where: short stacking energy: -165.475 Base-Backbone interact. energy: -0.124 local terms energy: -163.836414 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -50.452 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: 210 Temperature: 1.000000 Total energy: -600.214827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.214827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.480760 (E_RNA) where: Base-Base interactions energy: -438.209 where: short stacking energy: -175.549 Base-Backbone interact. energy: -0.008 local terms energy: -162.263765 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -51.070 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: 1 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -581.049504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.049504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.623740 (E_RNA) where: Base-Base interactions energy: -425.994 where: short stacking energy: -162.407 Base-Backbone interact. energy: -0.587 local terms energy: -155.042751 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -48.978 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: 10 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -584.358669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.358669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.488943 (E_RNA) where: Base-Base interactions energy: -432.039 where: short stacking energy: -166.770 Base-Backbone interact. energy: -0.002 local terms energy: -152.448447 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -565.591512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.591512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.238118 (E_RNA) where: Base-Base interactions energy: -414.887 where: short stacking energy: -160.860 Base-Backbone interact. energy: -0.012 local terms energy: -151.339600 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -36.779 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -509.817868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.817868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.091838 (E_RNA) where: Base-Base interactions energy: -381.420 where: short stacking energy: -140.699 Base-Backbone interact. energy: 0.069 local terms energy: -133.740696 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -40.403 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: 8, replica: 7 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -523.144155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.144155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.940425 (E_RNA) where: Base-Base interactions energy: -383.544 where: short stacking energy: -138.987 Base-Backbone interact. energy: 1.664 local terms energy: -144.059847 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -39.498 Dist. restrs. and SS energy: 2.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -518.726854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.726854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.300469 (E_RNA) where: Base-Base interactions energy: -389.094 where: short stacking energy: -141.032 Base-Backbone interact. energy: 2.971 local terms energy: -133.177341 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -43.980 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -392.073247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.073247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.847739 (E_RNA) where: Base-Base interactions energy: -307.262 where: short stacking energy: -103.367 Base-Backbone interact. energy: -0.403 local terms energy: -95.183497 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -16.848 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -6.140 tors. eta vs tors. theta energy: -28.449 Dist. restrs. and SS energy: 10.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -593.788614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.788614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.996868 (E_RNA) where: Base-Base interactions energy: -434.097 where: short stacking energy: -171.233 Base-Backbone interact. energy: -0.042 local terms energy: -159.857189 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -49.335 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: 2 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -595.642857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.642857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.764386 (E_RNA) where: Base-Base interactions energy: -423.320 where: short stacking energy: -160.096 Base-Backbone interact. energy: -0.000 local terms energy: -172.443828 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -34.943 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -50.706 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -587.345358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.345358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.839654 (E_RNA) where: Base-Base interactions energy: -426.852 where: short stacking energy: -167.329 Base-Backbone interact. energy: -0.009 local terms energy: -160.979177 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -28.305 tors. eta vs tors. theta energy: -48.654 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: 4, replica: 10 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -572.736918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.736918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.769098 (E_RNA) where: Base-Base interactions energy: -426.502 where: short stacking energy: -162.492 Base-Backbone interact. energy: -0.445 local terms energy: -145.993629 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -47.773 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -569.886606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.886606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.112291 (E_RNA) where: Base-Base interactions energy: -419.011 where: short stacking energy: -157.043 Base-Backbone interact. energy: -0.054 local terms energy: -151.047396 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -49.747 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: 9 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -567.565303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.565303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.995119 (E_RNA) where: Base-Base interactions energy: -417.009 where: short stacking energy: -154.145 Base-Backbone interact. energy: -0.290 local terms energy: -150.696237 where: bonds (distance) C4'-P energy: -15.412 bonds (distance) P-C4' energy: -34.667 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -47.848 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: 7, replica: 5 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -500.869322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.869322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.240187 (E_RNA) where: Base-Base interactions energy: -377.166 where: short stacking energy: -134.172 Base-Backbone interact. energy: -0.616 local terms energy: -124.458411 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -36.035 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -529.819616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.819616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.845278 (E_RNA) where: Base-Base interactions energy: -393.276 where: short stacking energy: -144.086 Base-Backbone interact. energy: -0.174 local terms energy: -137.395416 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -42.384 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -508.227733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.227733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.742160 (E_RNA) where: Base-Base interactions energy: -371.356 where: short stacking energy: -131.128 Base-Backbone interact. energy: 3.548 local terms energy: -140.934603 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -39.184 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -409.590793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.590793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.753117 (E_RNA) where: Base-Base interactions energy: -312.611 where: short stacking energy: -114.260 Base-Backbone interact. energy: -0.176 local terms energy: -104.965844 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -25.641 Dist. restrs. and SS energy: 8.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -604.979026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.979026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.380587 (E_RNA) where: Base-Base interactions energy: -437.696 where: short stacking energy: -171.497 Base-Backbone interact. energy: -0.041 local terms energy: -167.643838 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -28.672 tors. eta vs tors. theta energy: -50.802 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: 2, replica: 8 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -594.900136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.900136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.448640 (E_RNA) where: Base-Base interactions energy: -436.313 where: short stacking energy: -169.771 Base-Backbone interact. energy: -0.001 local terms energy: -159.134443 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -48.372 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: 10 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -589.769354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.769354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.177768 (E_RNA) where: Base-Base interactions energy: -422.504 where: short stacking energy: -163.843 Base-Backbone interact. energy: -0.004 local terms energy: -167.669014 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -33.229 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -52.052 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -580.742447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.742447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.835482 (E_RNA) where: Base-Base interactions energy: -425.451 where: short stacking energy: -160.103 Base-Backbone interact. energy: -0.000 local terms energy: -155.384466 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -33.873 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -565.332905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.332905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.608248 (E_RNA) where: Base-Base interactions energy: -417.778 where: short stacking energy: -156.420 Base-Backbone interact. energy: -0.133 local terms energy: -147.697217 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -47.564 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -570.968702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.968702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.246359 (E_RNA) where: Base-Base interactions energy: -423.601 where: short stacking energy: -167.048 Base-Backbone interact. energy: -0.000 local terms energy: -147.645053 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -525.244705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.244705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.076020 (E_RNA) where: Base-Base interactions energy: -391.932 where: short stacking energy: -137.757 Base-Backbone interact. energy: -0.503 local terms energy: -134.640336 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -41.703 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -504.654103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.654103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.897324 (E_RNA) where: Base-Base interactions energy: -372.972 where: short stacking energy: -137.159 Base-Backbone interact. energy: -0.633 local terms energy: -135.293048 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -40.417 Dist. restrs. and SS energy: 4.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -497.086535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.086535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.147569 (E_RNA) where: Base-Base interactions energy: -365.516 where: short stacking energy: -134.681 Base-Backbone interact. energy: -0.034 local terms energy: -133.597934 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -39.937 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -424.386641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.386641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.598196 (E_RNA) where: Base-Base interactions energy: -315.212 where: short stacking energy: -108.305 Base-Backbone interact. energy: 0.575 local terms energy: -118.962023 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -24.374 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -27.573 Dist. restrs. and SS energy: 9.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -605.695442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.695442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.802059 (E_RNA) where: Base-Base interactions energy: -446.174 where: short stacking energy: -173.166 Base-Backbone interact. energy: -0.239 local terms energy: -159.389387 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -51.110 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: 10 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -600.422232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.422232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.696606 (E_RNA) where: Base-Base interactions energy: -440.416 where: short stacking energy: -172.872 Base-Backbone interact. energy: -0.399 local terms energy: -159.881549 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -36.288 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -51.584 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: 8 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -585.286964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.286964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.815149 (E_RNA) where: Base-Base interactions energy: -423.474 where: short stacking energy: -163.918 Base-Backbone interact. energy: -0.000 local terms energy: -162.341042 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -31.877 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -48.391 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: 3 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -581.274429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.274429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.508454 (E_RNA) where: Base-Base interactions energy: -431.211 where: short stacking energy: -168.137 Base-Backbone interact. energy: -0.002 local terms energy: -150.295432 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -50.109 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: 1 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -558.336779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.336779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.596966 (E_RNA) where: Base-Base interactions energy: -414.259 where: short stacking energy: -153.266 Base-Backbone interact. energy: -0.007 local terms energy: -144.330548 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -48.197 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: 213 Temperature: 1.150000 Total energy: -545.662722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.662722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.722562 (E_RNA) where: Base-Base interactions energy: -398.737 where: short stacking energy: -145.317 Base-Backbone interact. energy: -0.374 local terms energy: -147.611986 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -42.375 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -555.082782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.082782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.752137 (E_RNA) where: Base-Base interactions energy: -408.098 where: short stacking energy: -156.100 Base-Backbone interact. energy: -0.214 local terms energy: -147.439959 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -48.051 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -511.989726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.989726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.295236 (E_RNA) where: Base-Base interactions energy: -380.851 where: short stacking energy: -146.917 Base-Backbone interact. energy: -0.207 local terms energy: -132.236848 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -11.506 tors. eta vs tors. theta energy: -39.637 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -477.109871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.109871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.561848 (E_RNA) where: Base-Base interactions energy: -359.108 where: short stacking energy: -131.525 Base-Backbone interact. energy: 0.774 local terms energy: -122.227651 where: bonds (distance) C4'-P energy: -12.233 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -35.807 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: 10, replica: 6 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -425.787231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.787231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.128863 (E_RNA) where: Base-Base interactions energy: -326.001 where: short stacking energy: -115.133 Base-Backbone interact. energy: 6.074 local terms energy: -112.201959 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -26.178 Dist. restrs. and SS energy: 6.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -594.869541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.869541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.034954 (E_RNA) where: Base-Base interactions energy: -435.617 where: short stacking energy: -166.926 Base-Backbone interact. energy: -0.589 local terms energy: -159.409502 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.165 (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: 2 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -591.892786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.892786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.365686 (E_RNA) where: Base-Base interactions energy: -431.347 where: short stacking energy: -166.707 Base-Backbone interact. energy: -0.004 local terms energy: -161.014890 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -51.725 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -585.941576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.941576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.185202 (E_RNA) where: Base-Base interactions energy: -431.454 where: short stacking energy: -165.503 Base-Backbone interact. energy: -0.003 local terms energy: -154.728935 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -49.631 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: 8 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -598.415833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.415833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.974718 (E_RNA) where: Base-Base interactions energy: -438.790 where: short stacking energy: -169.738 Base-Backbone interact. energy: -0.005 local terms energy: -160.179291 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -560.966222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.966222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.209617 (E_RNA) where: Base-Base interactions energy: -408.023 where: short stacking energy: -153.379 Base-Backbone interact. energy: -0.008 local terms energy: -153.179385 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -541.657723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.657723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.996157 (E_RNA) where: Base-Base interactions energy: -404.209 where: short stacking energy: -145.723 Base-Backbone interact. energy: 4.784 local terms energy: -142.571286 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -11.696 tors. eta vs tors. theta energy: -45.154 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: 214 Temperature: 1.200000 Total energy: -558.263155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.263155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.637909 (E_RNA) where: Base-Base interactions energy: -412.767 where: short stacking energy: -152.444 Base-Backbone interact. energy: -0.157 local terms energy: -145.713582 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -25.159 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -47.842 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: 8, replica: 7 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -508.883472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.883472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.604241 (E_RNA) where: Base-Base interactions energy: -379.907 where: short stacking energy: -132.946 Base-Backbone interact. energy: -0.088 local terms energy: -131.963139 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -39.933 Dist. restrs. and SS energy: 2.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -484.359091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.359091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.654248 (E_RNA) where: Base-Base interactions energy: -355.551 where: short stacking energy: -129.431 Base-Backbone interact. energy: -0.938 local terms energy: -133.165202 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -37.393 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: 6 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -405.056141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.056141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.351954 (E_RNA) where: Base-Base interactions energy: -311.405 where: short stacking energy: -102.906 Base-Backbone interact. energy: 3.126 local terms energy: -109.072693 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -24.933 Dist. restrs. and SS energy: 12.296 (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: 10 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -597.043395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.043395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.402225 (E_RNA) where: Base-Base interactions energy: -435.948 where: short stacking energy: -173.755 Base-Backbone interact. energy: -0.001 local terms energy: -161.521519 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -28.808 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -593.346540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.346540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.552076 (E_RNA) where: Base-Base interactions energy: -427.430 where: short stacking energy: -158.783 Base-Backbone interact. energy: -0.004 local terms energy: -166.118302 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -51.041 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -584.849244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.849244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.165880 (E_RNA) where: Base-Base interactions energy: -428.682 where: short stacking energy: -163.138 Base-Backbone interact. energy: -0.000 local terms energy: -156.483338 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -50.358 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: 4, replica: 8 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -594.363349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.363349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.431207 (E_RNA) where: Base-Base interactions energy: -436.036 where: short stacking energy: -168.060 Base-Backbone interact. energy: -0.002 local terms energy: -158.392966 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -49.010 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: 5, replica: 1 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -567.090116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.090116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.495353 (E_RNA) where: Base-Base interactions energy: -427.974 where: short stacking energy: -162.996 Base-Backbone interact. energy: -0.001 local terms energy: -139.520439 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -24.367 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -47.275 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -565.840313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.840313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.082115 (E_RNA) where: Base-Base interactions energy: -413.696 where: short stacking energy: -167.550 Base-Backbone interact. energy: -0.819 local terms energy: -151.567357 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -51.218 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: 7, replica: 4 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -515.085063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.085063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.410891 (E_RNA) where: Base-Base interactions energy: -392.884 where: short stacking energy: -149.578 Base-Backbone interact. energy: -0.010 local terms energy: -125.516943 where: bonds (distance) C4'-P energy: -15.888 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -46.145 Dist. restrs. and SS energy: 3.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -505.932998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.932998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.314831 (E_RNA) where: Base-Base interactions energy: -387.586 where: short stacking energy: -143.874 Base-Backbone interact. energy: -1.140 local terms energy: -118.588846 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -38.080 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -486.951698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.951698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.610748 (E_RNA) where: Base-Base interactions energy: -359.603 where: short stacking energy: -129.936 Base-Backbone interact. energy: -0.175 local terms energy: -130.223895 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -39.883 Dist. restrs. and SS energy: 2.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -420.324809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.324809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.186880 (E_RNA) where: Base-Base interactions energy: -301.066 where: short stacking energy: -112.341 Base-Backbone interact. energy: 0.858 local terms energy: -126.978167 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -23.084 Dist. restrs. and SS energy: 6.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -598.930086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.930086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.304652 (E_RNA) where: Base-Base interactions energy: -440.560 where: short stacking energy: -171.595 Base-Backbone interact. energy: -0.004 local terms energy: -158.741132 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -51.090 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -585.426800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.426800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.875207 (E_RNA) where: Base-Base interactions energy: -428.339 where: short stacking energy: -163.486 Base-Backbone interact. energy: -0.129 local terms energy: -157.786863 where: bonds (distance) C4'-P energy: -31.936 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -47.199 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -581.832328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.832328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.188402 (E_RNA) where: Base-Base interactions energy: -432.179 where: short stacking energy: -168.041 Base-Backbone interact. energy: -0.002 local terms energy: -150.019573 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -50.872 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -586.920631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.920631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.129967 (E_RNA) where: Base-Base interactions energy: -425.147 where: short stacking energy: -162.656 Base-Backbone interact. energy: -0.002 local terms energy: -161.980381 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -563.354670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.354670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.567747 (E_RNA) where: Base-Base interactions energy: -418.718 where: short stacking energy: -162.156 Base-Backbone interact. energy: -0.062 local terms energy: -144.787466 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -562.371446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.371446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.614542 (E_RNA) where: Base-Base interactions energy: -405.829 where: short stacking energy: -152.395 Base-Backbone interact. energy: -0.504 local terms energy: -156.298636 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -51.521 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -519.349151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.349151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.341770 (E_RNA) where: Base-Base interactions energy: -388.543 where: short stacking energy: -143.748 Base-Backbone interact. energy: 3.281 local terms energy: -135.080717 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -39.872 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: 8, replica: 4 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -517.721662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.721662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.942464 (E_RNA) where: Base-Base interactions energy: -385.194 where: short stacking energy: -146.172 Base-Backbone interact. energy: -0.054 local terms energy: -133.694780 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -42.310 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -424.979773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.979773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.534881 (E_RNA) where: Base-Base interactions energy: -320.719 where: short stacking energy: -109.411 Base-Backbone interact. energy: -0.394 local terms energy: -108.422022 where: bonds (distance) C4'-P energy: -15.330 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -9.851 tors. eta vs tors. theta energy: -29.987 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: 10, replica: 7 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -485.463050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.463050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.774131 (E_RNA) where: Base-Base interactions energy: -367.826 where: short stacking energy: -136.477 Base-Backbone interact. energy: 0.263 local terms energy: -121.211398 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -22.478 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -38.332 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: 1, replica: 2 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -594.527473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.527473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.649763 (E_RNA) where: Base-Base interactions energy: -433.646 where: short stacking energy: -167.653 Base-Backbone interact. energy: -0.002 local terms energy: -161.001134 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -28.942 tors. eta vs tors. theta energy: -50.978 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -588.733498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.733498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.025782 (E_RNA) where: Base-Base interactions energy: -427.064 where: short stacking energy: -159.555 Base-Backbone interact. energy: -0.588 local terms energy: -161.701928 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -571.176477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.176477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.354628 (E_RNA) where: Base-Base interactions energy: -419.987 where: short stacking energy: -157.306 Base-Backbone interact. energy: -0.020 local terms energy: -151.347439 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -586.549904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.549904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.701494 (E_RNA) where: Base-Base interactions energy: -436.137 where: short stacking energy: -166.467 Base-Backbone interact. energy: -0.000 local terms energy: -150.563729 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -47.749 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: 1 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -570.938132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.938132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.283767 (E_RNA) where: Base-Base interactions energy: -427.460 where: short stacking energy: -162.914 Base-Backbone interact. energy: -0.003 local terms energy: -143.821464 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -49.241 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: 9 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -566.565782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.565782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.894073 (E_RNA) where: Base-Base interactions energy: -409.612 where: short stacking energy: -148.968 Base-Backbone interact. energy: -0.003 local terms energy: -157.279537 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -530.784805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.784805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.259588 (E_RNA) where: Base-Base interactions energy: -389.299 where: short stacking energy: -142.523 Base-Backbone interact. energy: 0.318 local terms energy: -142.278129 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -35.409 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -39.087 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: 8, replica: 4 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -530.716262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.716262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.007455 (E_RNA) where: Base-Base interactions energy: -399.739 where: short stacking energy: -153.355 Base-Backbone interact. energy: -0.160 local terms energy: -131.108959 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -15.725 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -45.923 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: 9, replica: 6 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -436.981449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.981449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.957896 (E_RNA) where: Base-Base interactions energy: -322.610 where: short stacking energy: -113.174 Base-Backbone interact. energy: -0.200 local terms energy: -119.930820 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -29.760 Dist. restrs. and SS energy: 4.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -481.280701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.280701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.805680 (E_RNA) where: Base-Base interactions energy: -355.999 where: short stacking energy: -129.798 Base-Backbone interact. energy: -0.596 local terms energy: -127.211079 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -39.742 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: 1, replica: 8 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -591.581474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.581474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.658458 (E_RNA) where: Base-Base interactions energy: -438.375 where: short stacking energy: -170.499 Base-Backbone interact. energy: -0.001 local terms energy: -153.282792 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -50.021 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: 218 Temperature: 0.950000 Total energy: -595.875510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.875510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.157495 (E_RNA) where: Base-Base interactions energy: -437.632 where: short stacking energy: -167.206 Base-Backbone interact. energy: -0.002 local terms energy: -158.523631 where: bonds (distance) C4'-P energy: -31.414 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -48.186 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -590.586723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.586723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.997218 (E_RNA) where: Base-Base interactions energy: -433.447 where: short stacking energy: -167.982 Base-Backbone interact. energy: -0.002 local terms energy: -157.547552 where: bonds (distance) C4'-P energy: -32.939 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -49.086 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: 10 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -563.091529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.091529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.312956 (E_RNA) where: Base-Base interactions energy: -423.169 where: short stacking energy: -165.155 Base-Backbone interact. energy: -0.012 local terms energy: -144.071108 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.939 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -570.201986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.201986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.555115 (E_RNA) where: Base-Base interactions energy: -416.199 where: short stacking energy: -157.561 Base-Backbone interact. energy: -0.009 local terms energy: -154.346995 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -570.824480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.824480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.371736 (E_RNA) where: Base-Base interactions energy: -429.151 where: short stacking energy: -164.428 Base-Backbone interact. energy: -0.003 local terms energy: -143.812198 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -51.412 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.594 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -552.450912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.450912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.900500 (E_RNA) where: Base-Base interactions energy: -414.243 where: short stacking energy: -153.948 Base-Backbone interact. energy: 1.268 local terms energy: -139.925129 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -49.592 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: 218 Temperature: 1.250000 Total energy: -508.365379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.365379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.455527 (E_RNA) where: Base-Base interactions energy: -390.284 where: short stacking energy: -139.465 Base-Backbone interact. energy: -0.559 local terms energy: -119.612832 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -38.593 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -505.656456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.656456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.888601 (E_RNA) where: Base-Base interactions energy: -379.655 where: short stacking energy: -134.937 Base-Backbone interact. energy: -0.054 local terms energy: -126.179346 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -37.541 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: 6 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -407.771349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.771349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.112207 (E_RNA) where: Base-Base interactions energy: -299.997 where: short stacking energy: -104.319 Base-Backbone interact. energy: -0.291 local terms energy: -115.689159 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -20.511 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -26.598 Dist. restrs. and SS energy: 6.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.865 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -594.358957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.358957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.528458 (E_RNA) where: Base-Base interactions energy: -436.236 where: short stacking energy: -166.563 Base-Backbone interact. energy: -0.001 local terms energy: -158.292027 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -51.409 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -595.036072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.036072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.601214 (E_RNA) where: Base-Base interactions energy: -428.377 where: short stacking energy: -165.612 Base-Backbone interact. energy: -0.281 local terms energy: -167.156533 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -32.868 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -48.655 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -581.702586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.702586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.822856 (E_RNA) where: Base-Base interactions energy: -432.544 where: short stacking energy: -164.205 Base-Backbone interact. energy: -0.366 local terms energy: -148.912595 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -48.028 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -584.328574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.328574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.869704 (E_RNA) where: Base-Base interactions energy: -433.279 where: short stacking energy: -166.489 Base-Backbone interact. energy: -0.054 local terms energy: -153.056442 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.521 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -571.105537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.105537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.489835 (E_RNA) where: Base-Base interactions energy: -427.630 where: short stacking energy: -167.114 Base-Backbone interact. energy: -0.002 local terms energy: -143.857301 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -49.222 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: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -562.669650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.669650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.458986 (E_RNA) where: Base-Base interactions energy: -415.020 where: short stacking energy: -160.039 Base-Backbone interact. energy: -0.005 local terms energy: -148.433822 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -47.839 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -555.306955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.306955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.591362 (E_RNA) where: Base-Base interactions energy: -411.706 where: short stacking energy: -158.798 Base-Backbone interact. energy: -0.006 local terms energy: -146.202014 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -48.245 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.323 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -513.483427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.483427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.122556 (E_RNA) where: Base-Base interactions energy: -382.937 where: short stacking energy: -140.996 Base-Backbone interact. energy: -0.046 local terms energy: -131.360089 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -38.091 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -505.669330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.669330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.924330 (E_RNA) where: Base-Base interactions energy: -367.976 where: short stacking energy: -134.823 Base-Backbone interact. energy: -0.847 local terms energy: -139.101264 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -31.423 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -37.886 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -430.195419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.195419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.051690 (E_RNA) where: Base-Base interactions energy: -325.218 where: short stacking energy: -112.820 Base-Backbone interact. energy: 0.314 local terms energy: -111.148040 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -25.080 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: 1, replica: 2 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -596.179501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.179501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.550240 (E_RNA) where: Base-Base interactions energy: -433.275 where: short stacking energy: -170.609 Base-Backbone interact. energy: -0.007 local terms energy: -163.268349 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -50.581 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: 8 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -584.477206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.477206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.064404 (E_RNA) where: Base-Base interactions energy: -430.803 where: short stacking energy: -162.915 Base-Backbone interact. energy: -0.001 local terms energy: -154.260819 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -49.054 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: 3, replica: 3 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -581.896060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.896060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.892580 (E_RNA) where: Base-Base interactions energy: -423.116 where: short stacking energy: -159.568 Base-Backbone interact. energy: -0.347 local terms energy: -159.429629 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -31.722 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -51.469 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -582.282151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.282151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.116966 (E_RNA) where: Base-Base interactions energy: -426.757 where: short stacking energy: -160.441 Base-Backbone interact. energy: -0.008 local terms energy: -157.407427 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -34.471 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -573.816587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.816587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.927600 (E_RNA) where: Base-Base interactions energy: -420.753 where: short stacking energy: -160.705 Base-Backbone interact. energy: -0.002 local terms energy: -153.172709 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -575.454040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.454040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.871132 (E_RNA) where: Base-Base interactions energy: -424.101 where: short stacking energy: -166.975 Base-Backbone interact. energy: -0.010 local terms energy: -151.760315 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -48.564 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -549.884685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.884685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.627439 (E_RNA) where: Base-Base interactions energy: -416.356 where: short stacking energy: -157.521 Base-Backbone interact. energy: -0.003 local terms energy: -134.268837 where: bonds (distance) C4'-P energy: -15.276 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -50.781 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: 7 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -516.493498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.493498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.058505 (E_RNA) where: Base-Base interactions energy: -386.522 where: short stacking energy: -141.954 Base-Backbone interact. energy: -0.620 local terms energy: -129.915918 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -37.898 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -503.482999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.482999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.927116 (E_RNA) where: Base-Base interactions energy: -364.972 where: short stacking energy: -129.313 Base-Backbone interact. energy: -0.084 local terms energy: -139.870949 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -37.993 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -404.769207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.769207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.119840 (E_RNA) where: Base-Base interactions energy: -314.047 where: short stacking energy: -106.366 Base-Backbone interact. energy: -0.174 local terms energy: -95.898669 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -21.010 flat angles P-C4'-P energy: -4.165 tors. eta vs tors. theta energy: -26.210 Dist. restrs. and SS energy: 5.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -595.949758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.949758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.124169 (E_RNA) where: Base-Base interactions energy: -428.141 where: short stacking energy: -165.553 Base-Backbone interact. energy: -0.001 local terms energy: -168.163883 where: bonds (distance) C4'-P energy: -31.383 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -597.199070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.199070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.325781 (E_RNA) where: Base-Base interactions energy: -430.480 where: short stacking energy: -164.896 Base-Backbone interact. energy: -0.002 local terms energy: -166.843754 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -50.778 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: 8 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -586.956981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.956981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.167730 (E_RNA) where: Base-Base interactions energy: -433.823 where: short stacking energy: -168.539 Base-Backbone interact. energy: -0.004 local terms energy: -153.341331 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -48.985 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: 4 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -576.478726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.478726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.483641 (E_RNA) where: Base-Base interactions energy: -422.086 where: short stacking energy: -156.847 Base-Backbone interact. energy: -0.242 local terms energy: -155.156341 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -48.208 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: 5, replica: 10 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -568.628465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.628465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.771161 (E_RNA) where: Base-Base interactions energy: -422.206 where: short stacking energy: -165.203 Base-Backbone interact. energy: -0.293 local terms energy: -149.821669 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -48.455 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.549 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -553.989751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.989751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.260978 (E_RNA) where: Base-Base interactions energy: -418.605 where: short stacking energy: -158.793 Base-Backbone interact. energy: -0.290 local terms energy: -135.366200 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -47.582 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -551.143725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.143725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.623236 (E_RNA) where: Base-Base interactions energy: -411.728 where: short stacking energy: -159.553 Base-Backbone interact. energy: -0.002 local terms energy: -139.892866 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -47.235 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: 8, replica: 7 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -497.366493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.366493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.095848 (E_RNA) where: Base-Base interactions energy: -360.447 where: short stacking energy: -133.824 Base-Backbone interact. energy: -0.159 local terms energy: -140.489033 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -43.246 Dist. restrs. and SS energy: 3.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -492.205371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.205371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.658191 (E_RNA) where: Base-Base interactions energy: -370.822 where: short stacking energy: -130.694 Base-Backbone interact. energy: 0.435 local terms energy: -126.270483 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -37.040 Dist. restrs. and SS energy: 4.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -409.823763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.823763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.706841 (E_RNA) where: Base-Base interactions energy: -302.183 where: short stacking energy: -101.350 Base-Backbone interact. energy: 1.203 local terms energy: -114.726384 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -25.472 Dist. restrs. and SS energy: 5.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -601.174912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.174912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.344484 (E_RNA) where: Base-Base interactions energy: -437.454 where: short stacking energy: -169.634 Base-Backbone interact. energy: -0.240 local terms energy: -163.650257 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -51.507 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: 222 Temperature: 0.950000 Total energy: -593.148698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.148698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.611912 (E_RNA) where: Base-Base interactions energy: -433.189 where: short stacking energy: -167.435 Base-Backbone interact. energy: -0.001 local terms energy: -160.421822 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -33.282 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -50.187 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: 3, replica: 8 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -577.308843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.308843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.651686 (E_RNA) where: Base-Base interactions energy: -419.512 where: short stacking energy: -162.748 Base-Backbone interact. energy: -0.004 local terms energy: -158.135401 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -575.747763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.747763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.488595 (E_RNA) where: Base-Base interactions energy: -423.237 where: short stacking energy: -166.226 Base-Backbone interact. energy: -0.005 local terms energy: -153.247253 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -48.865 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: 5, replica: 9 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -569.030210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.030210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.268817 (E_RNA) where: Base-Base interactions energy: -423.557 where: short stacking energy: -160.345 Base-Backbone interact. energy: -0.000 local terms energy: -145.711925 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -51.456 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -560.341793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.341793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.105001 (E_RNA) where: Base-Base interactions energy: -427.167 where: short stacking energy: -164.921 Base-Backbone interact. energy: -0.001 local terms energy: -135.344080 where: bonds (distance) C4'-P energy: -16.131 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.407 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -506.020181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.020181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.184559 (E_RNA) where: Base-Base interactions energy: -380.618 where: short stacking energy: -136.122 Base-Backbone interact. energy: -0.572 local terms energy: -124.994376 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -36.889 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -558.306343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.306343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.900737 (E_RNA) where: Base-Base interactions energy: -411.371 where: short stacking energy: -159.571 Base-Backbone interact. energy: -0.002 local terms energy: -147.527780 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -48.575 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: 9, replica: 6 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -453.094480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.094480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.394585 (E_RNA) where: Base-Base interactions energy: -334.158 where: short stacking energy: -112.750 Base-Backbone interact. energy: 0.677 local terms energy: -124.913444 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -30.148 Dist. restrs. and SS energy: 5.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -480.178972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.178972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.543700 (E_RNA) where: Base-Base interactions energy: -361.249 where: short stacking energy: -134.159 Base-Backbone interact. energy: -0.698 local terms energy: -124.596420 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -37.274 Dist. restrs. and SS energy: 6.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -595.455884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.455884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.058195 (E_RNA) where: Base-Base interactions energy: -430.945 where: short stacking energy: -168.307 Base-Backbone interact. energy: -0.335 local terms energy: -164.778586 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -33.967 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -50.667 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: 2, replica: 3 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -600.166936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.166936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.224297 (E_RNA) where: Base-Base interactions energy: -435.967 where: short stacking energy: -170.466 Base-Backbone interact. energy: -0.000 local terms energy: -164.257167 where: bonds (distance) C4'-P energy: -33.736 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -582.782154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.782154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.248836 (E_RNA) where: Base-Base interactions energy: -432.971 where: short stacking energy: -161.716 Base-Backbone interact. energy: -0.009 local terms energy: -150.268705 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -49.833 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: 9 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -576.747212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.747212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.927482 (E_RNA) where: Base-Base interactions energy: -425.024 where: short stacking energy: -164.306 Base-Backbone interact. energy: -0.239 local terms energy: -151.664492 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -567.502053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.502053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.776619 (E_RNA) where: Base-Base interactions energy: -425.770 where: short stacking energy: -166.943 Base-Backbone interact. energy: -0.294 local terms energy: -141.712812 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -577.031797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.031797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.277181 (E_RNA) where: Base-Base interactions energy: -415.477 where: short stacking energy: -156.004 Base-Backbone interact. energy: -0.002 local terms energy: -161.874910 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -35.152 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -508.644844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.644844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.341708 (E_RNA) where: Base-Base interactions energy: -383.174 where: short stacking energy: -132.949 Base-Backbone interact. energy: -0.011 local terms energy: -128.156399 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -38.119 Dist. restrs. and SS energy: 2.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -558.133249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.133249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.334958 (E_RNA) where: Base-Base interactions energy: -414.871 where: short stacking energy: -157.194 Base-Backbone interact. energy: -0.003 local terms energy: -143.460392 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -48.084 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -454.935351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.935351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.546134 (E_RNA) where: Base-Base interactions energy: -342.528 where: short stacking energy: -119.454 Base-Backbone interact. energy: 3.515 local terms energy: -121.532721 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -22.168 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -29.011 Dist. restrs. and SS energy: 5.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -484.369077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.369077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.270004 (E_RNA) where: Base-Base interactions energy: -360.517 where: short stacking energy: -128.169 Base-Backbone interact. energy: 2.157 local terms energy: -127.909769 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -35.872 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -597.024783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.024783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.234069 (E_RNA) where: Base-Base interactions energy: -435.566 where: short stacking energy: -168.896 Base-Backbone interact. energy: -0.004 local terms energy: -161.664204 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -32.630 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -50.853 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: 224 Temperature: 0.950000 Total energy: -590.521670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.521670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.047694 (E_RNA) where: Base-Base interactions energy: -441.260 where: short stacking energy: -170.132 Base-Backbone interact. energy: -0.014 local terms energy: -149.773737 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -49.127 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: 3, replica: 9 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -591.433911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.433911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.876973 (E_RNA) where: Base-Base interactions energy: -427.689 where: short stacking energy: -165.839 Base-Backbone interact. energy: -0.002 local terms energy: -164.185465 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -53.375 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -584.594146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.594146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.027112 (E_RNA) where: Base-Base interactions energy: -426.950 where: short stacking energy: -163.400 Base-Backbone interact. energy: -0.001 local terms energy: -158.076199 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -31.771 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -51.016 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -572.946530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.946530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.389031 (E_RNA) where: Base-Base interactions energy: -416.988 where: short stacking energy: -162.674 Base-Backbone interact. energy: -0.004 local terms energy: -156.396815 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -51.178 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -559.536768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.536768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.890802 (E_RNA) where: Base-Base interactions energy: -419.989 where: short stacking energy: -164.844 Base-Backbone interact. energy: -0.041 local terms energy: -139.860373 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -17.570 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -46.427 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: 1 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -553.164699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.164699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.114478 (E_RNA) where: Base-Base interactions energy: -414.987 where: short stacking energy: -152.060 Base-Backbone interact. energy: -0.006 local terms energy: -140.464451 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -45.615 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.344 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -499.420721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.420721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.040219 (E_RNA) where: Base-Base interactions energy: -365.905 where: short stacking energy: -136.691 Base-Backbone interact. energy: -0.528 local terms energy: -136.711447 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -42.470 Dist. restrs. and SS energy: 3.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -492.462161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.462161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.302061 (E_RNA) where: Base-Base interactions energy: -366.154 where: short stacking energy: -133.112 Base-Backbone interact. energy: -1.520 local terms energy: -125.628201 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -35.734 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -444.846591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.846591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.981748 (E_RNA) where: Base-Base interactions energy: -340.378 where: short stacking energy: -123.249 Base-Backbone interact. energy: 1.742 local terms energy: -109.345879 where: bonds (distance) C4'-P energy: -11.916 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -30.673 Dist. restrs. and SS energy: 3.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -596.732987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.732987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.794883 (E_RNA) where: Base-Base interactions energy: -433.142 where: short stacking energy: -170.906 Base-Backbone interact. energy: -0.009 local terms energy: -163.643738 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -32.093 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -49.644 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: 225 Temperature: 0.950000 Total energy: -598.866250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.866250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.920601 (E_RNA) where: Base-Base interactions energy: -432.259 where: short stacking energy: -169.223 Base-Backbone interact. energy: -0.000 local terms energy: -166.660933 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -50.701 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: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -586.659012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.659012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.799787 (E_RNA) where: Base-Base interactions energy: -425.686 where: short stacking energy: -162.408 Base-Backbone interact. energy: -0.004 local terms energy: -161.109678 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -51.033 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: 10 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -578.680652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.680652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.207496 (E_RNA) where: Base-Base interactions energy: -417.803 where: short stacking energy: -158.131 Base-Backbone interact. energy: 0.079 local terms energy: -162.653510 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.170 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -575.585122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.585122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.134504 (E_RNA) where: Base-Base interactions energy: -422.407 where: short stacking energy: -158.258 Base-Backbone interact. energy: -0.240 local terms energy: -153.487577 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -51.710 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: 6, replica: 4 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -560.725021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.725021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.842705 (E_RNA) where: Base-Base interactions energy: -414.168 where: short stacking energy: -158.174 Base-Backbone interact. energy: -0.082 local terms energy: -146.593421 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -46.459 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: 1 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -554.336199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.336199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.040351 (E_RNA) where: Base-Base interactions energy: -403.032 where: short stacking energy: -160.832 Base-Backbone interact. energy: -0.000 local terms energy: -152.008315 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -45.337 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -509.127200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.127200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.705408 (E_RNA) where: Base-Base interactions energy: -380.543 where: short stacking energy: -137.834 Base-Backbone interact. energy: -0.964 local terms energy: -128.198631 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -37.088 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: 9, replica: 7 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -492.621291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.621291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.819458 (E_RNA) where: Base-Base interactions energy: -367.875 where: short stacking energy: -133.370 Base-Backbone interact. energy: -0.012 local terms energy: -127.932552 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -38.996 Dist. restrs. and SS energy: 3.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -448.024407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.024407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.658693 (E_RNA) where: Base-Base interactions energy: -341.070 where: short stacking energy: -115.613 Base-Backbone interact. energy: -0.381 local terms energy: -108.207676 where: bonds (distance) C4'-P energy: -11.969 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: -28.660 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -597.301035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.301035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.569572 (E_RNA) where: Base-Base interactions energy: -432.973 where: short stacking energy: -170.158 Base-Backbone interact. energy: -0.122 local terms energy: -164.474599 where: bonds (distance) C4'-P energy: -29.404 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -49.308 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: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -582.591033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.591033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.947119 (E_RNA) where: Base-Base interactions energy: -426.390 where: short stacking energy: -165.005 Base-Backbone interact. energy: -0.005 local terms energy: -156.552189 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -47.358 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -585.979346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.979346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.440104 (E_RNA) where: Base-Base interactions energy: -423.195 where: short stacking energy: -159.957 Base-Backbone interact. energy: -0.008 local terms energy: -163.237498 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -48.960 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: 10 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -579.040113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.040113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.244428 (E_RNA) where: Base-Base interactions energy: -415.950 where: short stacking energy: -164.036 Base-Backbone interact. energy: -0.258 local terms energy: -164.036656 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -34.679 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -51.314 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: 5, replica: 8 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -566.180695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.180695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.290640 (E_RNA) where: Base-Base interactions energy: -419.325 where: short stacking energy: -155.624 Base-Backbone interact. energy: -0.608 local terms energy: -147.169052 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -556.920381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.920381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.141414 (E_RNA) where: Base-Base interactions energy: -411.802 where: short stacking energy: -156.695 Base-Backbone interact. energy: -0.369 local terms energy: -144.970632 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -45.795 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: 1 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -556.461786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.461786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.029696 (E_RNA) where: Base-Base interactions energy: -418.451 where: short stacking energy: -161.520 Base-Backbone interact. energy: -0.008 local terms energy: -138.570330 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -14.748 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -48.675 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -510.297669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.297669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.846227 (E_RNA) where: Base-Base interactions energy: -374.734 where: short stacking energy: -146.374 Base-Backbone interact. energy: -0.197 local terms energy: -140.915023 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -36.612 Dist. restrs. and SS energy: 5.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -471.905472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.905472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.564723 (E_RNA) where: Base-Base interactions energy: -347.316 where: short stacking energy: -132.221 Base-Backbone interact. energy: -0.123 local terms energy: -128.126606 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -40.462 Dist. restrs. and SS energy: 3.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -439.448430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.448430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.557231 (E_RNA) where: Base-Base interactions energy: -339.924 where: short stacking energy: -120.431 Base-Backbone interact. energy: 0.347 local terms energy: -104.980945 where: bonds (distance) C4'-P energy: -13.017 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -25.848 Dist. restrs. and SS energy: 5.109 (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: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -598.731621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.731621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.756135 (E_RNA) where: Base-Base interactions energy: -439.202 where: short stacking energy: -171.474 Base-Backbone interact. energy: -0.001 local terms energy: -159.553543 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -50.805 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -602.245587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.245587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.488934 (E_RNA) where: Base-Base interactions energy: -440.218 where: short stacking energy: -169.211 Base-Backbone interact. energy: -0.000 local terms energy: -162.270163 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -49.279 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: 227 Temperature: 1.000000 Total energy: -579.654128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.654128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.170424 (E_RNA) where: Base-Base interactions energy: -421.799 where: short stacking energy: -157.174 Base-Backbone interact. energy: -0.005 local terms energy: -158.366308 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -566.908852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.908852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.453075 (E_RNA) where: Base-Base interactions energy: -425.478 where: short stacking energy: -164.231 Base-Backbone interact. energy: -0.001 local terms energy: -142.440329 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -48.598 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -572.318124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.318124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.456822 (E_RNA) where: Base-Base interactions energy: -422.229 where: short stacking energy: -155.863 Base-Backbone interact. energy: -0.123 local terms energy: -150.104326 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -51.442 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: 6, replica: 1 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -560.592579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.592579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.594616 (E_RNA) where: Base-Base interactions energy: -419.333 where: short stacking energy: -157.842 Base-Backbone interact. energy: -0.056 local terms energy: -142.204777 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -540.424294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.424294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.817631 (E_RNA) where: Base-Base interactions energy: -396.930 where: short stacking energy: -146.834 Base-Backbone interact. energy: -0.000 local terms energy: -143.887207 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -47.763 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -488.640298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.640298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.098935 (E_RNA) where: Base-Base interactions energy: -367.333 where: short stacking energy: -137.393 Base-Backbone interact. energy: -0.270 local terms energy: -123.495714 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -22.462 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -40.287 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -499.609907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.609907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.850519 (E_RNA) where: Base-Base interactions energy: -365.230 where: short stacking energy: -130.223 Base-Backbone interact. energy: -1.983 local terms energy: -133.637092 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -38.054 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -434.101004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.101004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.767584 (E_RNA) where: Base-Base interactions energy: -318.116 where: short stacking energy: -111.403 Base-Backbone interact. energy: -0.232 local terms energy: -121.419461 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -30.658 Dist. restrs. and SS energy: 5.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -599.222452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.222452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.621791 (E_RNA) where: Base-Base interactions energy: -441.600 where: short stacking energy: -169.839 Base-Backbone interact. energy: -0.125 local terms energy: -157.897068 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -48.870 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: 2, replica: 2 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -596.262577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.262577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.602833 (E_RNA) where: Base-Base interactions energy: -428.528 where: short stacking energy: -166.534 Base-Backbone interact. energy: -0.002 local terms energy: -168.072529 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -48.327 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: 228 Temperature: 1.000000 Total energy: -580.540738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.540738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.142188 (E_RNA) where: Base-Base interactions energy: -427.214 where: short stacking energy: -161.629 Base-Backbone interact. energy: -0.002 local terms energy: -153.926247 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -47.608 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: 4, replica: 8 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -572.745557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.745557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.056086 (E_RNA) where: Base-Base interactions energy: -424.725 where: short stacking energy: -160.294 Base-Backbone interact. energy: -0.001 local terms energy: -148.596655 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -45.874 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -572.214813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.214813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.700667 (E_RNA) where: Base-Base interactions energy: -418.363 where: short stacking energy: -164.867 Base-Backbone interact. energy: -0.001 local terms energy: -154.337058 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -558.246480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.246480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.815948 (E_RNA) where: Base-Base interactions energy: -400.254 where: short stacking energy: -154.954 Base-Backbone interact. energy: -0.619 local terms energy: -158.518950 where: bonds (distance) C4'-P energy: -30.215 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -539.506672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.506672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.227061 (E_RNA) where: Base-Base interactions energy: -382.968 where: short stacking energy: -143.487 Base-Backbone interact. energy: -0.000 local terms energy: -157.258442 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -34.134 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -47.012 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: 7 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -497.623712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.623712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.181816 (E_RNA) where: Base-Base interactions energy: -377.079 where: short stacking energy: -133.532 Base-Backbone interact. energy: -0.224 local terms energy: -120.878963 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -18.554 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -37.457 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -500.444592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.444592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.431357 (E_RNA) where: Base-Base interactions energy: -368.130 where: short stacking energy: -133.212 Base-Backbone interact. energy: -0.105 local terms energy: -133.196143 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -38.095 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -461.775582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.775582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.667900 (E_RNA) where: Base-Base interactions energy: -353.026 where: short stacking energy: -125.872 Base-Backbone interact. energy: 0.772 local terms energy: -114.413871 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -28.834 Dist. restrs. and SS energy: 4.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -598.212025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.212025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.334369 (E_RNA) where: Base-Base interactions energy: -441.885 where: short stacking energy: -169.114 Base-Backbone interact. energy: -0.000 local terms energy: -156.448552 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -600.924105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.924105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.051405 (E_RNA) where: Base-Base interactions energy: -431.407 where: short stacking energy: -169.192 Base-Backbone interact. energy: -0.283 local terms energy: -169.361342 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -34.847 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -52.355 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: 229 Temperature: 1.000000 Total energy: -579.149404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.149404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.706721 (E_RNA) where: Base-Base interactions energy: -425.993 where: short stacking energy: -163.707 Base-Backbone interact. energy: -0.002 local terms energy: -153.711044 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -49.567 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: 4, replica: 1 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -575.265879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.265879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.088276 (E_RNA) where: Base-Base interactions energy: -427.294 where: short stacking energy: -166.579 Base-Backbone interact. energy: -0.011 local terms energy: -148.783639 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -46.598 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -558.543538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.543538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.813368 (E_RNA) where: Base-Base interactions energy: -415.463 where: short stacking energy: -160.885 Base-Backbone interact. energy: -0.002 local terms energy: -143.348064 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -47.595 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -550.433328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.433328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.298102 (E_RNA) where: Base-Base interactions energy: -402.405 where: short stacking energy: -151.182 Base-Backbone interact. energy: -0.010 local terms energy: -148.883415 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -45.195 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -554.398791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.398791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.875719 (E_RNA) where: Base-Base interactions energy: -415.135 where: short stacking energy: -158.394 Base-Backbone interact. energy: 0.513 local terms energy: -140.253558 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -47.005 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: 8, replica: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -504.865797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.865797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.051861 (E_RNA) where: Base-Base interactions energy: -374.352 where: short stacking energy: -142.261 Base-Backbone interact. energy: -0.046 local terms energy: -133.656531 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -38.567 Dist. restrs. and SS energy: 3.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -489.663661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.663661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.595429 (E_RNA) where: Base-Base interactions energy: -366.604 where: short stacking energy: -143.463 Base-Backbone interact. energy: 0.137 local terms energy: -126.128245 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -40.105 Dist. restrs. and SS energy: 2.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -449.985724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.985724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.478012 (E_RNA) where: Base-Base interactions energy: -337.460 where: short stacking energy: -116.473 Base-Backbone interact. energy: 0.716 local terms energy: -118.122789 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -31.572 Dist. restrs. and SS energy: 4.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -606.979240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.979240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.225811 (E_RNA) where: Base-Base interactions energy: -446.162 where: short stacking energy: -174.821 Base-Backbone interact. energy: -0.042 local terms energy: -161.171209 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -34.977 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -591.177251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.177251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.150343 (E_RNA) where: Base-Base interactions energy: -431.310 where: short stacking energy: -173.525 Base-Backbone interact. energy: -0.003 local terms energy: -160.837220 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -50.644 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: 3, replica: 3 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -583.741231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.741231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.911289 (E_RNA) where: Base-Base interactions energy: -420.959 where: short stacking energy: -164.692 Base-Backbone interact. energy: -0.016 local terms energy: -162.936955 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -50.930 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -575.830096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.830096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.070706 (E_RNA) where: Base-Base interactions energy: -424.189 where: short stacking energy: -163.798 Base-Backbone interact. energy: -0.019 local terms energy: -151.863512 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -549.104748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.104748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.384628 (E_RNA) where: Base-Base interactions energy: -403.919 where: short stacking energy: -149.579 Base-Backbone interact. energy: -0.004 local terms energy: -145.461716 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -44.015 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -568.765282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.765282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.143672 (E_RNA) where: Base-Base interactions energy: -420.490 where: short stacking energy: -165.436 Base-Backbone interact. energy: -0.003 local terms energy: -149.378298 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -50.074 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -560.013145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.013145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.770529 (E_RNA) where: Base-Base interactions energy: -406.935 where: short stacking energy: -153.835 Base-Backbone interact. energy: -0.002 local terms energy: -154.011498 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -509.953320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.953320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.937464 (E_RNA) where: Base-Base interactions energy: -370.155 where: short stacking energy: -130.837 Base-Backbone interact. energy: -0.741 local terms energy: -141.041100 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -38.770 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -488.779270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.779270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.373726 (E_RNA) where: Base-Base interactions energy: -372.402 where: short stacking energy: -146.455 Base-Backbone interact. energy: -0.378 local terms energy: -118.509700 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -40.202 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -468.520482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.520482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.643660 (E_RNA) where: Base-Base interactions energy: -355.939 where: short stacking energy: -135.289 Base-Backbone interact. energy: -0.068 local terms energy: -117.084312 where: bonds (distance) C4'-P energy: -15.342 bonds (distance) P-C4' energy: -18.574 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -35.314 Dist. restrs. and SS energy: 4.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -602.291606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.291606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.415027 (E_RNA) where: Base-Base interactions energy: -442.066 where: short stacking energy: -170.822 Base-Backbone interact. energy: -0.000 local terms energy: -160.348584 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -50.823 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: 3 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -593.350698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.350698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.579257 (E_RNA) where: Base-Base interactions energy: -434.575 where: short stacking energy: -163.405 Base-Backbone interact. energy: -0.042 local terms energy: -158.962940 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -51.137 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: 9 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -586.858038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.858038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.153183 (E_RNA) where: Base-Base interactions energy: -425.409 where: short stacking energy: -162.890 Base-Backbone interact. energy: -0.289 local terms energy: -161.455734 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -47.956 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: 4, replica: 4 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -568.053168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.053168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.655754 (E_RNA) where: Base-Base interactions energy: -421.493 where: short stacking energy: -164.057 Base-Backbone interact. energy: -0.002 local terms energy: -147.160032 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -47.861 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: 5, replica: 1 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -569.424351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.424351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.746954 (E_RNA) where: Base-Base interactions energy: -414.353 where: short stacking energy: -160.962 Base-Backbone interact. energy: -0.589 local terms energy: -154.898303 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -50.517 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -557.935443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.935443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.577944 (E_RNA) where: Base-Base interactions energy: -410.177 where: short stacking energy: -156.533 Base-Backbone interact. energy: -0.527 local terms energy: -149.066887 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -45.794 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.192 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -544.209513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.209513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.691437 (E_RNA) where: Base-Base interactions energy: -399.404 where: short stacking energy: -155.355 Base-Backbone interact. energy: -0.026 local terms energy: -147.263085 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -487.766432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.766432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.415317 (E_RNA) where: Base-Base interactions energy: -363.246 where: short stacking energy: -133.106 Base-Backbone interact. energy: 0.670 local terms energy: -130.839536 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -38.196 Dist. restrs. and SS energy: 5.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -495.062311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.062311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.777824 (E_RNA) where: Base-Base interactions energy: -368.460 where: short stacking energy: -138.107 Base-Backbone interact. energy: 0.047 local terms energy: -129.894458 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -37.657 Dist. restrs. and SS energy: 2.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -463.364927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.364927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.233000 (E_RNA) where: Base-Base interactions energy: -343.715 where: short stacking energy: -123.188 Base-Backbone interact. energy: -0.231 local terms energy: -123.287726 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -36.617 Dist. restrs. and SS energy: 3.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -600.512577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.512577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.056229 (E_RNA) where: Base-Base interactions energy: -435.632 where: short stacking energy: -165.680 Base-Backbone interact. energy: -0.000 local terms energy: -165.423549 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -27.530 tors. eta vs tors. theta energy: -51.179 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: 2, replica: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -591.243961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.243961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.390277 (E_RNA) where: Base-Base interactions energy: -432.758 where: short stacking energy: -165.082 Base-Backbone interact. energy: -0.004 local terms energy: -158.628257 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -35.169 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -51.843 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -584.670303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.670303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.756264 (E_RNA) where: Base-Base interactions energy: -431.886 where: short stacking energy: -167.694 Base-Backbone interact. energy: -0.021 local terms energy: -152.849044 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -49.422 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: -581.562031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.562031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.943304 (E_RNA) where: Base-Base interactions energy: -422.793 where: short stacking energy: -167.044 Base-Backbone interact. energy: -0.002 local terms energy: -159.148477 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -50.394 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: 8 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -561.959115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.959115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.040350 (E_RNA) where: Base-Base interactions energy: -423.265 where: short stacking energy: -159.159 Base-Backbone interact. energy: -0.239 local terms energy: -140.946920 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.411 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -577.663451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.663451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.108523 (E_RNA) where: Base-Base interactions energy: -421.797 where: short stacking energy: -165.206 Base-Backbone interact. energy: -0.005 local terms energy: -156.305951 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -51.077 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: 10 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -553.543850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.543850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.346609 (E_RNA) where: Base-Base interactions energy: -404.242 where: short stacking energy: -150.349 Base-Backbone interact. energy: -0.076 local terms energy: -150.693327 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -47.244 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -506.007411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.007411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.686288 (E_RNA) where: Base-Base interactions energy: -367.527 where: short stacking energy: -136.011 Base-Backbone interact. energy: -0.250 local terms energy: -139.908924 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -42.013 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -486.441351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.441351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.406667 (E_RNA) where: Base-Base interactions energy: -362.030 where: short stacking energy: -135.928 Base-Backbone interact. energy: -1.104 local terms energy: -126.272014 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -16.932 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -37.355 Dist. restrs. and SS energy: 2.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -476.256074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.256074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.801657 (E_RNA) where: Base-Base interactions energy: -359.280 where: short stacking energy: -129.240 Base-Backbone interact. energy: 0.986 local terms energy: -121.507726 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -34.601 Dist. restrs. and SS energy: 3.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -598.222443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.222443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.544846 (E_RNA) where: Base-Base interactions energy: -437.748 where: short stacking energy: -170.693 Base-Backbone interact. energy: -0.238 local terms energy: -160.558454 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -53.624 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -594.673341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.673341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.819181 (E_RNA) where: Base-Base interactions energy: -438.755 where: short stacking energy: -164.363 Base-Backbone interact. energy: -0.003 local terms energy: -156.061354 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -51.562 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -590.262345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.262345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.957218 (E_RNA) where: Base-Base interactions energy: -431.436 where: short stacking energy: -165.368 Base-Backbone interact. energy: -0.001 local terms energy: -159.520232 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -51.079 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: 4, replica: 8 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -582.111961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.111961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.419168 (E_RNA) where: Base-Base interactions energy: -423.792 where: short stacking energy: -166.637 Base-Backbone interact. energy: -0.122 local terms energy: -159.017419 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -48.564 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -565.724511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.724511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.877453 (E_RNA) where: Base-Base interactions energy: -417.857 where: short stacking energy: -157.634 Base-Backbone interact. energy: -0.280 local terms energy: -147.740840 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -18.353 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -579.299258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.299258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.415295 (E_RNA) where: Base-Base interactions energy: -423.598 where: short stacking energy: -162.962 Base-Backbone interact. energy: -0.281 local terms energy: -155.535847 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -49.716 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: 7, replica: 1 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -556.976106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.976106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.356381 (E_RNA) where: Base-Base interactions energy: -411.430 where: short stacking energy: -151.554 Base-Backbone interact. energy: -0.001 local terms energy: -148.442578 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -46.950 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.517 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -496.642635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.642635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.284759 (E_RNA) where: Base-Base interactions energy: -374.839 where: short stacking energy: -134.637 Base-Backbone interact. energy: 1.716 local terms energy: -125.161504 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -20.336 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -37.616 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -493.817051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.817051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.416788 (E_RNA) where: Base-Base interactions energy: -373.210 where: short stacking energy: -125.981 Base-Backbone interact. energy: -0.303 local terms energy: -121.904170 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -15.683 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -40.679 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: 10, replica: 6 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -496.037219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.037219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.084476 (E_RNA) where: Base-Base interactions energy: -371.019 where: short stacking energy: -127.602 Base-Backbone interact. energy: -0.125 local terms energy: -125.940585 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -36.129 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: 1, replica: 3 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -596.159530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.159530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.283084 (E_RNA) where: Base-Base interactions energy: -433.825 where: short stacking energy: -169.585 Base-Backbone interact. energy: -0.015 local terms energy: -162.443723 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -51.596 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: 2 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -606.523377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.523377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.805082 (E_RNA) where: Base-Base interactions energy: -444.497 where: short stacking energy: -173.311 Base-Backbone interact. energy: -0.041 local terms energy: -162.266440 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -27.371 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -589.778863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.778863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.978227 (E_RNA) where: Base-Base interactions energy: -432.135 where: short stacking energy: -164.596 Base-Backbone interact. energy: -0.290 local terms energy: -157.967457 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -48.834 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -582.568757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.568757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.819555 (E_RNA) where: Base-Base interactions energy: -433.074 where: short stacking energy: -164.650 Base-Backbone interact. energy: -0.001 local terms energy: -150.399618 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -51.917 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -566.895040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.895040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.405837 (E_RNA) where: Base-Base interactions energy: -403.690 where: short stacking energy: -155.604 Base-Backbone interact. energy: -0.001 local terms energy: -163.714806 where: bonds (distance) C4'-P energy: -34.091 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -48.184 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: 6, replica: 10 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -560.211117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.211117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.952566 (E_RNA) where: Base-Base interactions energy: -419.687 where: short stacking energy: -161.139 Base-Backbone interact. energy: 0.283 local terms energy: -142.074008 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -561.410915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.410915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.063260 (E_RNA) where: Base-Base interactions energy: -413.051 where: short stacking energy: -160.829 Base-Backbone interact. energy: -0.007 local terms energy: -149.240576 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -50.376 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -501.898574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.898574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.257339 (E_RNA) where: Base-Base interactions energy: -373.089 where: short stacking energy: -136.398 Base-Backbone interact. energy: 1.708 local terms energy: -132.876576 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -39.794 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -488.741067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.741067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.553751 (E_RNA) where: Base-Base interactions energy: -357.668 where: short stacking energy: -134.712 Base-Backbone interact. energy: -0.058 local terms energy: -134.827836 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -34.902 Dist. restrs. and SS energy: 3.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -486.304600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.304600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.739700 (E_RNA) where: Base-Base interactions energy: -373.041 where: short stacking energy: -130.459 Base-Backbone interact. energy: -0.084 local terms energy: -116.614356 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -37.268 Dist. restrs. and SS energy: 3.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -597.883415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.883415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.100858 (E_RNA) where: Base-Base interactions energy: -434.016 where: short stacking energy: -168.129 Base-Backbone interact. energy: -0.158 local terms energy: -163.926206 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -35.756 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -609.821656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.821656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.207338 (E_RNA) where: Base-Base interactions energy: -441.353 where: short stacking energy: -170.379 Base-Backbone interact. energy: -0.041 local terms energy: -168.813084 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -51.629 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: 8 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -590.624439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.624439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.690693 (E_RNA) where: Base-Base interactions energy: -436.594 where: short stacking energy: -168.483 Base-Backbone interact. energy: -0.008 local terms energy: -154.089068 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -583.576135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.576135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.040598 (E_RNA) where: Base-Base interactions energy: -424.969 where: short stacking energy: -162.920 Base-Backbone interact. energy: -0.001 local terms energy: -160.318618 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -47.952 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.248 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -575.221008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.221008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.739954 (E_RNA) where: Base-Base interactions energy: -419.703 where: short stacking energy: -162.471 Base-Backbone interact. energy: -0.290 local terms energy: -155.747043 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -49.212 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: 10 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -570.155929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.155929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.828598 (E_RNA) where: Base-Base interactions energy: -420.762 where: short stacking energy: -160.528 Base-Backbone interact. energy: -0.231 local terms energy: -149.835439 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -557.285040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.285040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.802080 (E_RNA) where: Base-Base interactions energy: -406.498 where: short stacking energy: -157.530 Base-Backbone interact. energy: -0.011 local terms energy: -151.292889 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -48.822 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: 8, replica: 6 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -511.019579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.019579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.074537 (E_RNA) where: Base-Base interactions energy: -387.131 where: short stacking energy: -141.337 Base-Backbone interact. energy: -0.510 local terms energy: -127.433329 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -37.378 Dist. restrs. and SS energy: 4.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -466.410271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.410271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.811637 (E_RNA) where: Base-Base interactions energy: -354.427 where: short stacking energy: -132.016 Base-Backbone interact. energy: -0.370 local terms energy: -120.014468 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -34.692 Dist. restrs. and SS energy: 8.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -487.711048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.711048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.055386 (E_RNA) where: Base-Base interactions energy: -352.856 where: short stacking energy: -131.138 Base-Backbone interact. energy: -0.091 local terms energy: -139.108212 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -37.794 Dist. restrs. and SS energy: 4.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -592.840880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.840880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.967378 (E_RNA) where: Base-Base interactions energy: -430.510 where: short stacking energy: -163.812 Base-Backbone interact. energy: -0.006 local terms energy: -162.451260 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -595.440218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.440218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.569092 (E_RNA) where: Base-Base interactions energy: -429.290 where: short stacking energy: -165.935 Base-Backbone interact. energy: -0.001 local terms energy: -166.277668 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -37.529 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -49.407 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: 9 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -578.976746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.976746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.145997 (E_RNA) where: Base-Base interactions energy: -433.555 where: short stacking energy: -163.993 Base-Backbone interact. energy: -0.125 local terms energy: -146.753992 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -46.320 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.287 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -580.173284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.173284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.395700 (E_RNA) where: Base-Base interactions energy: -420.923 where: short stacking energy: -166.413 Base-Backbone interact. energy: -0.281 local terms energy: -159.419127 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -51.402 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -578.859261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.859261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.080626 (E_RNA) where: Base-Base interactions energy: -416.161 where: short stacking energy: -160.065 Base-Backbone interact. energy: -0.643 local terms energy: -163.184420 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -27.686 tors. eta vs tors. theta energy: -47.203 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -561.129939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.129939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.531784 (E_RNA) where: Base-Base interactions energy: -413.901 where: short stacking energy: -159.899 Base-Backbone interact. energy: -0.004 local terms energy: -147.627345 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -47.384 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -508.774577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.774577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.868887 (E_RNA) where: Base-Base interactions energy: -388.997 where: short stacking energy: -142.905 Base-Backbone interact. energy: 1.118 local terms energy: -121.990460 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -37.632 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: 8, replica: 1 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -546.652288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.652288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.013671 (E_RNA) where: Base-Base interactions energy: -404.943 where: short stacking energy: -159.097 Base-Backbone interact. energy: -0.002 local terms energy: -143.514370 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.446 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -481.394183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.394183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.142476 (E_RNA) where: Base-Base interactions energy: -363.343 where: short stacking energy: -139.376 Base-Backbone interact. energy: -0.097 local terms energy: -123.888345 where: bonds (distance) C4'-P energy: -15.773 bonds (distance) P-C4' energy: -17.121 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -40.044 Dist. restrs. and SS energy: 5.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -465.140153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.140153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.938593 (E_RNA) where: Base-Base interactions energy: -355.694 where: short stacking energy: -132.935 Base-Backbone interact. energy: 0.607 local terms energy: -112.851164 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -36.578 Dist. restrs. and SS energy: 2.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -589.611966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.611966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.854816 (E_RNA) where: Base-Base interactions energy: -435.961 where: short stacking energy: -166.743 Base-Backbone interact. energy: -0.002 local terms energy: -153.891927 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -31.445 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -583.345451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.345451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.657874 (E_RNA) where: Base-Base interactions energy: -436.006 where: short stacking energy: -174.361 Base-Backbone interact. energy: -0.001 local terms energy: -150.199529 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -47.372 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.549 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -588.576430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.576430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.669972 (E_RNA) where: Base-Base interactions energy: -432.184 where: short stacking energy: -170.554 Base-Backbone interact. energy: -0.289 local terms energy: -156.197044 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -48.224 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -577.970940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.970940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.429311 (E_RNA) where: Base-Base interactions energy: -423.676 where: short stacking energy: -164.175 Base-Backbone interact. energy: -0.008 local terms energy: -155.391597 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -571.238894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.238894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.472319 (E_RNA) where: Base-Base interactions energy: -414.477 where: short stacking energy: -160.107 Base-Backbone interact. energy: -0.230 local terms energy: -157.425178 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -567.787740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.787740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.025123 (E_RNA) where: Base-Base interactions energy: -422.365 where: short stacking energy: -168.749 Base-Backbone interact. energy: -0.157 local terms energy: -145.502364 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -47.435 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: 7, replica: 6 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -496.436725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.436725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.445108 (E_RNA) where: Base-Base interactions energy: -362.734 where: short stacking energy: -136.545 Base-Backbone interact. energy: -0.014 local terms energy: -135.697612 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -35.188 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -556.691003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.691003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.238495 (E_RNA) where: Base-Base interactions energy: -415.771 where: short stacking energy: -155.278 Base-Backbone interact. energy: -0.001 local terms energy: -141.466958 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -46.198 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -499.531953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.531953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.014746 (E_RNA) where: Base-Base interactions energy: -378.204 where: short stacking energy: -144.318 Base-Backbone interact. energy: -0.178 local terms energy: -122.632198 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -38.667 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -476.643408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.643408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.527258 (E_RNA) where: Base-Base interactions energy: -366.672 where: short stacking energy: -135.024 Base-Backbone interact. energy: -0.045 local terms energy: -111.810419 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -16.383 flat angles C4'-P-C4' energy: -22.577 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -33.328 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -592.590086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.590086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.891487 (E_RNA) where: Base-Base interactions energy: -431.716 where: short stacking energy: -166.333 Base-Backbone interact. energy: -0.004 local terms energy: -161.172332 where: bonds (distance) C4'-P energy: -30.178 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -51.250 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -592.440533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.440533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.682058 (E_RNA) where: Base-Base interactions energy: -430.558 where: short stacking energy: -161.460 Base-Backbone interact. energy: -0.003 local terms energy: -162.120768 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -587.371381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.371381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.561261 (E_RNA) where: Base-Base interactions energy: -418.577 where: short stacking energy: -163.766 Base-Backbone interact. energy: -0.001 local terms energy: -168.983065 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -37.720 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -583.404276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.404276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.764451 (E_RNA) where: Base-Base interactions energy: -427.620 where: short stacking energy: -167.081 Base-Backbone interact. energy: -0.004 local terms energy: -156.139732 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -35.672 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -48.452 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: 5, replica: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -571.141837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.141837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.698099 (E_RNA) where: Base-Base interactions energy: -422.068 where: short stacking energy: -158.209 Base-Backbone interact. energy: -0.003 local terms energy: -149.627458 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -48.431 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: 238 Temperature: 1.150000 Total energy: -547.090138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.090138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.454802 (E_RNA) where: Base-Base interactions energy: -405.817 where: short stacking energy: -157.814 Base-Backbone interact. energy: -0.038 local terms energy: -141.599802 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -569.299147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.299147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.532364 (E_RNA) where: Base-Base interactions energy: -424.625 where: short stacking energy: -163.661 Base-Backbone interact. energy: -0.004 local terms energy: -144.903397 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -47.925 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -493.816680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.816680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.321742 (E_RNA) where: Base-Base interactions energy: -370.930 where: short stacking energy: -135.875 Base-Backbone interact. energy: -0.281 local terms energy: -126.110340 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -22.656 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -35.404 Dist. restrs. and SS energy: 3.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -487.497458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.497458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.462598 (E_RNA) where: Base-Base interactions energy: -364.004 where: short stacking energy: -139.152 Base-Backbone interact. energy: -0.015 local terms energy: -128.443894 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -40.637 Dist. restrs. and SS energy: 4.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -471.525624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.525624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.231368 (E_RNA) where: Base-Base interactions energy: -352.796 where: short stacking energy: -127.928 Base-Backbone interact. energy: -0.147 local terms energy: -121.288358 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -35.158 Dist. restrs. and SS energy: 2.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -595.323646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.323646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.743389 (E_RNA) where: Base-Base interactions energy: -436.173 where: short stacking energy: -172.621 Base-Backbone interact. energy: -0.001 local terms energy: -159.569239 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -52.276 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: 2, replica: 8 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -596.293924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.293924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.604865 (E_RNA) where: Base-Base interactions energy: -429.992 where: short stacking energy: -167.274 Base-Backbone interact. energy: -0.001 local terms energy: -166.611513 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -27.925 tors. eta vs tors. theta energy: -50.740 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: 2 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -593.232436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.232436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.738573 (E_RNA) where: Base-Base interactions energy: -435.908 where: short stacking energy: -166.546 Base-Backbone interact. energy: -0.001 local terms energy: -157.828636 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -50.743 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: 3 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -581.519586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.519586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.968646 (E_RNA) where: Base-Base interactions energy: -419.085 where: short stacking energy: -164.241 Base-Backbone interact. energy: -0.001 local terms energy: -162.882940 where: bonds (distance) C4'-P energy: -30.438 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -51.362 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -559.439822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.439822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.070867 (E_RNA) where: Base-Base interactions energy: -410.332 where: short stacking energy: -159.785 Base-Backbone interact. energy: -0.001 local terms energy: -149.738257 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -48.817 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: 6, replica: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -572.732129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.732129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.334167 (E_RNA) where: Base-Base interactions energy: -415.121 where: short stacking energy: -160.488 Base-Backbone interact. energy: -0.002 local terms energy: -158.210997 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -49.603 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: 7, replica: 10 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -557.682636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.682636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.299493 (E_RNA) where: Base-Base interactions energy: -416.951 where: short stacking energy: -161.998 Base-Backbone interact. energy: -0.300 local terms energy: -141.048443 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -50.371 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: 8, replica: 7 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -525.042066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.042066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.520271 (E_RNA) where: Base-Base interactions energy: -391.704 where: short stacking energy: -146.051 Base-Backbone interact. energy: -0.108 local terms energy: -134.708113 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -44.500 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -487.970588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.970588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.949873 (E_RNA) where: Base-Base interactions energy: -365.300 where: short stacking energy: -128.464 Base-Backbone interact. energy: 2.216 local terms energy: -126.866153 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -38.118 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -455.586688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.586688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.692938 (E_RNA) where: Base-Base interactions energy: -342.392 where: short stacking energy: -117.496 Base-Backbone interact. energy: 2.190 local terms energy: -117.490737 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -20.937 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -33.653 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -597.532346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.532346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.693364 (E_RNA) where: Base-Base interactions energy: -437.581 where: short stacking energy: -163.654 Base-Backbone interact. energy: -0.003 local terms energy: -160.203898 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.161 (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: 9 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -585.477552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.477552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.591301 (E_RNA) where: Base-Base interactions energy: -429.283 where: short stacking energy: -169.790 Base-Backbone interact. energy: -0.005 local terms energy: -156.303326 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -586.125117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.125117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.833784 (E_RNA) where: Base-Base interactions energy: -423.759 where: short stacking energy: -160.629 Base-Backbone interact. energy: -0.001 local terms energy: -163.078785 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -574.909269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.909269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.979355 (E_RNA) where: Base-Base interactions energy: -415.379 where: short stacking energy: -163.912 Base-Backbone interact. energy: -0.130 local terms energy: -159.682928 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -581.520022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.520022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.850835 (E_RNA) where: Base-Base interactions energy: -420.515 where: short stacking energy: -162.489 Base-Backbone interact. energy: -0.868 local terms energy: -160.468697 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -35.102 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -48.347 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -558.828416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.828416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.381975 (E_RNA) where: Base-Base interactions energy: -416.627 where: short stacking energy: -159.252 Base-Backbone interact. energy: -1.151 local terms energy: -143.603688 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -550.239036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.239036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.550193 (E_RNA) where: Base-Base interactions energy: -403.550 where: short stacking energy: -151.681 Base-Backbone interact. energy: -0.241 local terms energy: -146.759046 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -47.970 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: 7 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -544.367505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.367505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.565249 (E_RNA) where: Base-Base interactions energy: -402.453 where: short stacking energy: -151.704 Base-Backbone interact. energy: -0.012 local terms energy: -142.099627 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -31.886 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -43.877 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -495.584448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.584448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.317525 (E_RNA) where: Base-Base interactions energy: -370.783 where: short stacking energy: -135.189 Base-Backbone interact. energy: -0.495 local terms energy: -127.039440 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -38.152 Dist. restrs. and SS energy: 2.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -441.748194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.748194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.728206 (E_RNA) where: Base-Base interactions energy: -334.414 where: short stacking energy: -113.371 Base-Backbone interact. energy: -2.151 local terms energy: -110.163280 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -16.355 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -36.435 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: 8 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -601.086919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.086919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.387064 (E_RNA) where: Base-Base interactions energy: -446.319 where: short stacking energy: -174.612 Base-Backbone interact. energy: -0.005 local terms energy: -155.424414 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -594.705335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.705335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.309051 (E_RNA) where: Base-Base interactions energy: -430.960 where: short stacking energy: -164.621 Base-Backbone interact. energy: -0.006 local terms energy: -164.343148 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -28.376 tors. eta vs tors. theta energy: -51.858 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -584.079127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.079127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.425638 (E_RNA) where: Base-Base interactions energy: -425.617 where: short stacking energy: -164.106 Base-Backbone interact. energy: -0.006 local terms energy: -158.871211 where: bonds (distance) C4'-P energy: -30.961 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -580.444575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.444575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.575581 (E_RNA) where: Base-Base interactions energy: -426.169 where: short stacking energy: -166.240 Base-Backbone interact. energy: -0.007 local terms energy: -154.399661 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -52.342 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -571.897439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.897439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.245395 (E_RNA) where: Base-Base interactions energy: -417.738 where: short stacking energy: -158.735 Base-Backbone interact. energy: -0.009 local terms energy: -155.235355 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -51.430 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -557.689315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.689315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.192454 (E_RNA) where: Base-Base interactions energy: -407.798 where: short stacking energy: -155.555 Base-Backbone interact. energy: -0.271 local terms energy: -150.519265 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -48.505 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -559.105572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.105572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.388120 (E_RNA) where: Base-Base interactions energy: -418.078 where: short stacking energy: -159.875 Base-Backbone interact. energy: -0.001 local terms energy: -141.309600 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -15.061 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -49.083 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: 8, replica: 7 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -540.905232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.905232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.661692 (E_RNA) where: Base-Base interactions energy: -393.827 where: short stacking energy: -145.251 Base-Backbone interact. energy: -0.015 local terms energy: -147.819949 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -46.563 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: 9, replica: 6 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -481.964772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.964772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.953945 (E_RNA) where: Base-Base interactions energy: -344.996 where: short stacking energy: -125.039 Base-Backbone interact. energy: -0.262 local terms energy: -138.695880 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -35.921 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -441.887085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.887085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.482943 (E_RNA) where: Base-Base interactions energy: -341.476 where: short stacking energy: -124.767 Base-Backbone interact. energy: -0.569 local terms energy: -103.438797 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -12.628 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -34.212 Dist. restrs. and SS energy: 3.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -593.821432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.821432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.166368 (E_RNA) where: Base-Base interactions energy: -434.941 where: short stacking energy: -168.495 Base-Backbone interact. energy: -0.042 local terms energy: -159.184109 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -50.384 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: 8 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -592.756286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.756286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.027844 (E_RNA) where: Base-Base interactions energy: -428.460 where: short stacking energy: -164.964 Base-Backbone interact. energy: -0.032 local terms energy: -164.536067 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -49.935 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: 1 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -599.796639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.796639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.282417 (E_RNA) where: Base-Base interactions energy: -435.763 where: short stacking energy: -170.047 Base-Backbone interact. energy: -0.413 local terms energy: -164.106408 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -50.681 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -573.301253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.301253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.688312 (E_RNA) where: Base-Base interactions energy: -425.768 where: short stacking energy: -165.094 Base-Backbone interact. energy: -0.213 local terms energy: -147.707647 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -50.141 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: 3 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -580.819546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.819546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.957514 (E_RNA) where: Base-Base interactions energy: -430.040 where: short stacking energy: -166.448 Base-Backbone interact. energy: -0.002 local terms energy: -150.915638 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -546.844470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.844470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.419798 (E_RNA) where: Base-Base interactions energy: -409.538 where: short stacking energy: -153.826 Base-Backbone interact. energy: -0.113 local terms energy: -137.768104 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -43.399 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: 242 Temperature: 1.200000 Total energy: -577.645765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.645765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.847493 (E_RNA) where: Base-Base interactions energy: -431.014 where: short stacking energy: -171.823 Base-Backbone interact. energy: -0.004 local terms energy: -146.829776 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -51.034 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -532.893188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.893188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.338171 (E_RNA) where: Base-Base interactions energy: -401.507 where: short stacking energy: -144.216 Base-Backbone interact. energy: -0.024 local terms energy: -131.806659 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -21.957 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -44.902 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: 9, replica: 6 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -485.619921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.619921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.207213 (E_RNA) where: Base-Base interactions energy: -355.589 where: short stacking energy: -124.670 Base-Backbone interact. energy: 0.031 local terms energy: -131.649886 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -38.164 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: 10, replica: 5 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -479.944642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.944642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.157593 (E_RNA) where: Base-Base interactions energy: -353.094 where: short stacking energy: -129.063 Base-Backbone interact. energy: 1.556 local terms energy: -130.619313 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -38.484 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: 1, replica: 2 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -600.074359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.074359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.674206 (E_RNA) where: Base-Base interactions energy: -431.474 where: short stacking energy: -170.613 Base-Backbone interact. energy: -0.001 local terms energy: -169.199656 where: bonds (distance) C4'-P energy: -31.803 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -51.629 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: 2, replica: 1 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -601.657275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.657275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.065083 (E_RNA) where: Base-Base interactions energy: -429.712 where: short stacking energy: -164.132 Base-Backbone interact. energy: -0.001 local terms energy: -172.352676 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -52.399 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -590.893859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.893859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.343330 (E_RNA) where: Base-Base interactions energy: -430.630 where: short stacking energy: -166.787 Base-Backbone interact. energy: -0.008 local terms energy: -163.133163 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -33.181 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.428 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -586.980877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.980877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.429287 (E_RNA) where: Base-Base interactions energy: -423.487 where: short stacking energy: -162.914 Base-Backbone interact. energy: -0.043 local terms energy: -163.899623 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -51.526 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: 9 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -570.787667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.787667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.190014 (E_RNA) where: Base-Base interactions energy: -425.234 where: short stacking energy: -161.198 Base-Backbone interact. energy: -0.213 local terms energy: -145.743038 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -50.654 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: 4 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -564.129683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.129683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.690586 (E_RNA) where: Base-Base interactions energy: -405.841 where: short stacking energy: -156.431 Base-Backbone interact. energy: -0.001 local terms energy: -158.848774 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -49.746 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: 7, replica: 10 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -559.078630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.078630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.755370 (E_RNA) where: Base-Base interactions energy: -407.948 where: short stacking energy: -150.439 Base-Backbone interact. energy: -0.170 local terms energy: -151.845527 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -46.026 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -532.191261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.191261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.871282 (E_RNA) where: Base-Base interactions energy: -390.164 where: short stacking energy: -144.367 Base-Backbone interact. energy: -0.029 local terms energy: -142.678393 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -19.365 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -47.541 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -483.871655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.871655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.364749 (E_RNA) where: Base-Base interactions energy: -361.180 where: short stacking energy: -132.497 Base-Backbone interact. energy: 1.108 local terms energy: -126.292500 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -32.833 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -478.942129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.942129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.865250 (E_RNA) where: Base-Base interactions energy: -364.526 where: short stacking energy: -128.352 Base-Backbone interact. energy: -0.294 local terms energy: -117.044512 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -16.444 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -34.896 Dist. restrs. and SS energy: 2.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -603.798250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.798250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.754603 (E_RNA) where: Base-Base interactions energy: -440.518 where: short stacking energy: -172.270 Base-Backbone interact. energy: -0.002 local terms energy: -164.234720 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -50.825 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: 2, replica: 2 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -592.128290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.128290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.398319 (E_RNA) where: Base-Base interactions energy: -428.659 where: short stacking energy: -169.609 Base-Backbone interact. energy: -0.239 local terms energy: -163.501070 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -35.551 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -50.443 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: 3 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -596.515578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.515578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.426563 (E_RNA) where: Base-Base interactions energy: -423.125 where: short stacking energy: -167.147 Base-Backbone interact. energy: -0.290 local terms energy: -174.011511 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -33.214 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -29.251 tors. eta vs tors. theta energy: -51.045 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -585.709212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.709212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.993006 (E_RNA) where: Base-Base interactions energy: -430.468 where: short stacking energy: -163.356 Base-Backbone interact. energy: -0.134 local terms energy: -155.391297 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -47.655 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -576.571931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.571931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.900700 (E_RNA) where: Base-Base interactions energy: -430.016 where: short stacking energy: -161.276 Base-Backbone interact. energy: -0.001 local terms energy: -146.883142 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -48.239 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -550.695184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.695184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.077369 (E_RNA) where: Base-Base interactions energy: -402.731 where: short stacking energy: -145.365 Base-Backbone interact. energy: -0.002 local terms energy: -148.343911 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -49.930 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: 7, replica: 7 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -554.493375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.493375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.684939 (E_RNA) where: Base-Base interactions energy: -412.281 where: short stacking energy: -156.457 Base-Backbone interact. energy: -0.002 local terms energy: -144.358974 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.957 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -538.995175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.995175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.357633 (E_RNA) where: Base-Base interactions energy: -396.142 where: short stacking energy: -143.082 Base-Backbone interact. energy: -0.142 local terms energy: -143.074383 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -45.322 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -484.013280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.013280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.585275 (E_RNA) where: Base-Base interactions energy: -364.113 where: short stacking energy: -125.755 Base-Backbone interact. energy: 1.405 local terms energy: -125.878010 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -34.700 Dist. restrs. and SS energy: 4.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -469.147696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.147696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.858979 (E_RNA) where: Base-Base interactions energy: -362.568 where: short stacking energy: -124.707 Base-Backbone interact. energy: 0.063 local terms energy: -111.354334 where: bonds (distance) C4'-P energy: -13.615 bonds (distance) P-C4' energy: -18.879 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -36.317 Dist. restrs. and SS energy: 4.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -599.338099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.338099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.450664 (E_RNA) where: Base-Base interactions energy: -435.459 where: short stacking energy: -165.833 Base-Backbone interact. energy: -0.122 local terms energy: -163.870023 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -49.129 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: 245 Temperature: 0.950000 Total energy: -591.965704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.965704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.081661 (E_RNA) where: Base-Base interactions energy: -429.391 where: short stacking energy: -165.200 Base-Backbone interact. energy: -0.001 local terms energy: -162.689343 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -50.924 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: 3 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -588.519331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.519331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.762449 (E_RNA) where: Base-Base interactions energy: -426.303 where: short stacking energy: -158.875 Base-Backbone interact. energy: -0.004 local terms energy: -162.454886 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -51.603 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -584.081403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.081403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.376400 (E_RNA) where: Base-Base interactions energy: -425.627 where: short stacking energy: -163.939 Base-Backbone interact. energy: -0.002 local terms energy: -158.818069 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -571.888681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.888681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.770671 (E_RNA) where: Base-Base interactions energy: -415.425 where: short stacking energy: -166.124 Base-Backbone interact. energy: -0.033 local terms energy: -157.313126 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -49.608 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: 6, replica: 7 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -558.445314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.445314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.071149 (E_RNA) where: Base-Base interactions energy: -414.352 where: short stacking energy: -159.333 Base-Backbone interact. energy: -0.001 local terms energy: -144.718252 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -578.564317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.564317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.768207 (E_RNA) where: Base-Base interactions energy: -421.367 where: short stacking energy: -160.548 Base-Backbone interact. energy: -0.258 local terms energy: -157.143875 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -545.749465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.749465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.377928 (E_RNA) where: Base-Base interactions energy: -398.818 where: short stacking energy: -154.250 Base-Backbone interact. energy: -0.179 local terms energy: -147.380646 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -455.004308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.004308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.399845 (E_RNA) where: Base-Base interactions energy: -351.171 where: short stacking energy: -126.332 Base-Backbone interact. energy: 1.297 local terms energy: -112.525959 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -18.613 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -36.511 Dist. restrs. and SS energy: 7.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -445.659155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.659155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.868397 (E_RNA) where: Base-Base interactions energy: -330.550 where: short stacking energy: -118.402 Base-Backbone interact. energy: -0.493 local terms energy: -117.824981 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -27.707 Dist. restrs. and SS energy: 3.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -596.553801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.553801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.027079 (E_RNA) where: Base-Base interactions energy: -439.415 where: short stacking energy: -168.644 Base-Backbone interact. energy: -0.001 local terms energy: -157.611514 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -49.852 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -593.254975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.254975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.577301 (E_RNA) where: Base-Base interactions energy: -434.531 where: short stacking energy: -168.123 Base-Backbone interact. energy: -0.003 local terms energy: -159.344433 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -584.544501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.544501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.192773 (E_RNA) where: Base-Base interactions energy: -428.210 where: short stacking energy: -162.945 Base-Backbone interact. energy: -0.122 local terms energy: -156.860035 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -582.016532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.016532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.242520 (E_RNA) where: Base-Base interactions energy: -430.583 where: short stacking energy: -166.130 Base-Backbone interact. energy: -0.128 local terms energy: -151.531261 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -50.622 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: 246 Temperature: 1.100000 Total energy: -572.118152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.118152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.680769 (E_RNA) where: Base-Base interactions energy: -418.235 where: short stacking energy: -157.943 Base-Backbone interact. energy: -0.029 local terms energy: -154.991525 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -48.263 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -564.462032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.462032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.586783 (E_RNA) where: Base-Base interactions energy: -418.203 where: short stacking energy: -161.573 Base-Backbone interact. energy: -0.322 local terms energy: -146.061767 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -547.390369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.390369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.019488 (E_RNA) where: Base-Base interactions energy: -406.080 where: short stacking energy: -148.728 Base-Backbone interact. energy: -0.029 local terms energy: -142.899654 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -23.848 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -46.649 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -544.606777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.606777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.402149 (E_RNA) where: Base-Base interactions energy: -410.798 where: short stacking energy: -154.787 Base-Backbone interact. energy: -0.239 local terms energy: -134.365051 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -46.735 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: 9, replica: 5 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -450.874336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.874336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.548454 (E_RNA) where: Base-Base interactions energy: -335.980 where: short stacking energy: -132.410 Base-Backbone interact. energy: 3.170 local terms energy: -123.738704 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -33.353 Dist. restrs. and SS energy: 5.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -446.317132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.317132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.962665 (E_RNA) where: Base-Base interactions energy: -326.680 where: short stacking energy: -112.456 Base-Backbone interact. energy: -0.336 local terms energy: -125.946619 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -32.661 Dist. restrs. and SS energy: 6.646 (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: 2 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -600.608538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.608538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.682589 (E_RNA) where: Base-Base interactions energy: -428.598 where: short stacking energy: -164.956 Base-Backbone interact. energy: -0.001 local terms energy: -172.083283 where: bonds (distance) C4'-P energy: -32.403 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -597.629318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.629318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.833252 (E_RNA) where: Base-Base interactions energy: -429.641 where: short stacking energy: -161.870 Base-Backbone interact. energy: -0.041 local terms energy: -170.944150 where: bonds (distance) C4'-P energy: -33.014 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -51.449 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.793 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -597.558429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.558429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.308950 (E_RNA) where: Base-Base interactions energy: -436.066 where: short stacking energy: -173.487 Base-Backbone interact. energy: -0.123 local terms energy: -162.119728 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -51.919 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: 4, replica: 7 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -576.372441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.372441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.642755 (E_RNA) where: Base-Base interactions energy: -416.068 where: short stacking energy: -156.021 Base-Backbone interact. energy: -0.419 local terms energy: -160.382537 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -49.196 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -576.863358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.863358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.087078 (E_RNA) where: Base-Base interactions energy: -424.200 where: short stacking energy: -159.703 Base-Backbone interact. energy: -0.004 local terms energy: -152.882969 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -50.713 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: 8 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -561.763699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.763699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.118318 (E_RNA) where: Base-Base interactions energy: -413.868 where: short stacking energy: -160.801 Base-Backbone interact. energy: -0.789 local terms energy: -147.460862 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -48.902 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: 10 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -551.244336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.244336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.784494 (E_RNA) where: Base-Base interactions energy: -410.404 where: short stacking energy: -160.437 Base-Backbone interact. energy: -0.118 local terms energy: -141.262545 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -47.354 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: 247 Temperature: 1.250000 Total energy: -540.116884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.116884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.719657 (E_RNA) where: Base-Base interactions energy: -397.389 where: short stacking energy: -148.762 Base-Backbone interact. energy: -0.001 local terms energy: -143.329605 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -45.726 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -456.083362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.083362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.510283 (E_RNA) where: Base-Base interactions energy: -345.357 where: short stacking energy: -124.241 Base-Backbone interact. energy: 0.194 local terms energy: -121.347196 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -33.236 Dist. restrs. and SS energy: 10.427 (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: 6 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -448.403596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.403596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.132486 (E_RNA) where: Base-Base interactions energy: -342.989 where: short stacking energy: -119.447 Base-Backbone interact. energy: 0.708 local terms energy: -108.851208 where: bonds (distance) C4'-P energy: -15.409 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -22.860 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -33.772 Dist. restrs. and SS energy: 2.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -607.031893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.031893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.455084 (E_RNA) where: Base-Base interactions energy: -442.472 where: short stacking energy: -172.741 Base-Backbone interact. energy: -0.000 local terms energy: -166.207561 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -36.525 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.225 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -584.478330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.478330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.655453 (E_RNA) where: Base-Base interactions energy: -432.578 where: short stacking energy: -165.630 Base-Backbone interact. energy: -0.009 local terms energy: -152.068612 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -48.057 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: 7 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -576.280189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.280189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.672116 (E_RNA) where: Base-Base interactions energy: -423.548 where: short stacking energy: -160.289 Base-Backbone interact. energy: -0.001 local terms energy: -153.689682 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -577.226324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.226324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.311968 (E_RNA) where: Base-Base interactions energy: -424.863 where: short stacking energy: -163.488 Base-Backbone interact. energy: -0.004 local terms energy: -152.445373 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -575.418629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.418629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.478273 (E_RNA) where: Base-Base interactions energy: -425.345 where: short stacking energy: -165.643 Base-Backbone interact. energy: -0.001 local terms energy: -152.600443 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.468 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -567.706558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.706558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.010455 (E_RNA) where: Base-Base interactions energy: -416.933 where: short stacking energy: -159.428 Base-Backbone interact. energy: -0.003 local terms energy: -151.074927 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -553.112555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.112555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.316170 (E_RNA) where: Base-Base interactions energy: -408.173 where: short stacking energy: -162.531 Base-Backbone interact. energy: -0.077 local terms energy: -146.065408 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -48.734 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -527.940105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.940105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.315193 (E_RNA) where: Base-Base interactions energy: -387.301 where: short stacking energy: -146.491 Base-Backbone interact. energy: -0.412 local terms energy: -140.601894 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -39.271 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: 9, replica: 6 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -474.468785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.468785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.196047 (E_RNA) where: Base-Base interactions energy: -355.472 where: short stacking energy: -121.010 Base-Backbone interact. energy: -0.234 local terms energy: -123.489805 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -21.346 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -37.513 Dist. restrs. and SS energy: 4.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -454.776659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.776659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.378146 (E_RNA) where: Base-Base interactions energy: -349.359 where: short stacking energy: -125.770 Base-Backbone interact. energy: -0.052 local terms energy: -111.966808 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -34.748 Dist. restrs. and SS energy: 6.601 (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: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -599.495147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.495147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.559869 (E_RNA) where: Base-Base interactions energy: -436.330 where: short stacking energy: -165.141 Base-Backbone interact. energy: -0.004 local terms energy: -163.499628 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -582.217273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.217273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.422189 (E_RNA) where: Base-Base interactions energy: -435.382 where: short stacking energy: -163.682 Base-Backbone interact. energy: -0.010 local terms energy: -147.030734 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -579.671578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.671578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.204598 (E_RNA) where: Base-Base interactions energy: -435.370 where: short stacking energy: -170.173 Base-Backbone interact. energy: 1.136 local terms energy: -145.969960 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -46.841 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -579.090330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.090330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.635072 (E_RNA) where: Base-Base interactions energy: -423.533 where: short stacking energy: -161.357 Base-Backbone interact. energy: -0.047 local terms energy: -156.055305 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -51.121 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: 5, replica: 9 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -578.788625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.788625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.263398 (E_RNA) where: Base-Base interactions energy: -420.598 where: short stacking energy: -162.585 Base-Backbone interact. energy: -0.046 local terms energy: -160.602737 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.984 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -553.220793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.220793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.428061 (E_RNA) where: Base-Base interactions energy: -405.118 where: short stacking energy: -158.084 Base-Backbone interact. energy: -0.019 local terms energy: -148.290532 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -46.439 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -561.765266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.765266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.218654 (E_RNA) where: Base-Base interactions energy: -421.413 where: short stacking energy: -160.435 Base-Backbone interact. energy: -0.587 local terms energy: -140.218074 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -49.476 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: 8, replica: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -472.997019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.997019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.551826 (E_RNA) where: Base-Base interactions energy: -360.500 where: short stacking energy: -129.869 Base-Backbone interact. energy: 0.101 local terms energy: -116.153008 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -35.183 Dist. restrs. and SS energy: 3.555 (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: 4 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -526.256014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.256014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.463204 (E_RNA) where: Base-Base interactions energy: -394.772 where: short stacking energy: -155.180 Base-Backbone interact. energy: -0.004 local terms energy: -132.687849 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -17.264 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -47.650 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -445.830637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.830637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.322227 (E_RNA) where: Base-Base interactions energy: -351.406 where: short stacking energy: -121.405 Base-Backbone interact. energy: 5.596 local terms energy: -103.512216 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -17.875 flat angles P-C4'-P energy: -10.247 tors. eta vs tors. theta energy: -30.928 Dist. restrs. and SS energy: 3.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -595.826586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.826586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.308994 (E_RNA) where: Base-Base interactions energy: -436.379 where: short stacking energy: -171.065 Base-Backbone interact. energy: -0.004 local terms energy: -161.822305 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: -51.937 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.896 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -580.799967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.799967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.130074 (E_RNA) where: Base-Base interactions energy: -424.734 where: short stacking energy: -165.470 Base-Backbone interact. energy: -0.040 local terms energy: -156.892142 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -582.127471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.127471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.577966 (E_RNA) where: Base-Base interactions energy: -430.544 where: short stacking energy: -160.834 Base-Backbone interact. energy: -0.005 local terms energy: -157.275586 where: bonds (distance) C4'-P energy: -32.846 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.247 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -569.549573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.549573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.866279 (E_RNA) where: Base-Base interactions energy: -420.364 where: short stacking energy: -158.468 Base-Backbone interact. energy: -0.002 local terms energy: -149.988704 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -573.200027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.200027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.654129 (E_RNA) where: Base-Base interactions energy: -421.124 where: short stacking energy: -158.222 Base-Backbone interact. energy: -0.007 local terms energy: -153.535776 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.012 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -556.333144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.333144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.508288 (E_RNA) where: Base-Base interactions energy: -414.517 where: short stacking energy: -162.157 Base-Backbone interact. energy: -0.001 local terms energy: -148.708172 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 3.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.717 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -555.180659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.180659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.803720 (E_RNA) where: Base-Base interactions energy: -408.560 where: short stacking energy: -154.838 Base-Backbone interact. energy: -0.001 local terms energy: -147.243109 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -49.758 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: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -478.167480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.167480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.029982 (E_RNA) where: Base-Base interactions energy: -367.747 where: short stacking energy: -132.173 Base-Backbone interact. energy: 2.538 local terms energy: -115.820838 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -32.642 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -528.052120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.052120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.677318 (E_RNA) where: Base-Base interactions energy: -387.475 where: short stacking energy: -146.311 Base-Backbone interact. energy: 0.689 local terms energy: -141.890925 where: bonds (distance) C4'-P energy: -16.428 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -49.708 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: 10, replica: 5 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -430.690821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.690821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.560198 (E_RNA) where: Base-Base interactions energy: -322.571 where: short stacking energy: -112.278 Base-Backbone interact. energy: 1.439 local terms energy: -117.427801 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -25.662 Dist. restrs. and SS energy: 7.869 (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: 1 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -599.140260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.140260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.245251 (E_RNA) where: Base-Base interactions energy: -437.204 where: short stacking energy: -165.931 Base-Backbone interact. energy: -0.238 local terms energy: -162.932378 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.129 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -580.139265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.139265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.593465 (E_RNA) where: Base-Base interactions energy: -423.862 where: short stacking energy: -167.089 Base-Backbone interact. energy: -0.012 local terms energy: -156.719532 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -51.271 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -568.754506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.754506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.308046 (E_RNA) where: Base-Base interactions energy: -423.243 where: short stacking energy: -162.131 Base-Backbone interact. energy: -0.242 local terms energy: -147.566654 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -51.561 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.743 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -573.438816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.438816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.641412 (E_RNA) where: Base-Base interactions energy: -418.990 where: short stacking energy: -156.367 Base-Backbone interact. energy: -0.055 local terms energy: -154.596495 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -566.337657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.337657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.168106 (E_RNA) where: Base-Base interactions energy: -421.126 where: short stacking energy: -162.459 Base-Backbone interact. energy: -0.002 local terms energy: -146.039851 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -47.084 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: 6, replica: 3 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -553.547412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.547412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.395696 (E_RNA) where: Base-Base interactions energy: -411.977 where: short stacking energy: -167.394 Base-Backbone interact. energy: -0.017 local terms energy: -142.401862 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -48.029 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -545.480906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.480906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.720053 (E_RNA) where: Base-Base interactions energy: -407.317 where: short stacking energy: -152.875 Base-Backbone interact. energy: -0.300 local terms energy: -139.321227 where: bonds (distance) C4'-P energy: -17.253 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.218 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -534.831909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.831909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.424032 (E_RNA) where: Base-Base interactions energy: -392.757 where: short stacking energy: -152.784 Base-Backbone interact. energy: 0.597 local terms energy: -143.263485 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -46.897 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -480.928440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.928440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.077396 (E_RNA) where: Base-Base interactions energy: -355.059 where: short stacking energy: -125.294 Base-Backbone interact. energy: -0.043 local terms energy: -131.975015 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -35.767 Dist. restrs. and SS energy: 6.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -438.956190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.956190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.294221 (E_RNA) where: Base-Base interactions energy: -336.111 where: short stacking energy: -122.710 Base-Backbone interact. energy: -0.602 local terms energy: -109.580826 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -10.885 tors. eta vs tors. theta energy: -34.576 Dist. restrs. and SS energy: 7.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -597.506152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.506152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.832268 (E_RNA) where: Base-Base interactions energy: -440.378 where: short stacking energy: -167.684 Base-Backbone interact. energy: -0.002 local terms energy: -157.452115 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -575.812063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.812063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.093667 (E_RNA) where: Base-Base interactions energy: -425.823 where: short stacking energy: -162.964 Base-Backbone interact. energy: -0.011 local terms energy: -150.628581 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -47.800 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -585.259273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.259273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.491195 (E_RNA) where: Base-Base interactions energy: -428.116 where: short stacking energy: -165.787 Base-Backbone interact. energy: -0.259 local terms energy: -157.116037 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -569.686598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.686598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.884574 (E_RNA) where: Base-Base interactions energy: -421.425 where: short stacking energy: -163.945 Base-Backbone interact. energy: -0.001 local terms energy: -148.458579 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -48.793 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: 3 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -563.175108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.175108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.651589 (E_RNA) where: Base-Base interactions energy: -420.471 where: short stacking energy: -155.219 Base-Backbone interact. energy: -0.041 local terms energy: -143.138900 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -47.302 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: 2 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -565.686330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.686330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.331312 (E_RNA) where: Base-Base interactions energy: -412.521 where: short stacking energy: -163.208 Base-Backbone interact. energy: -0.127 local terms energy: -153.683418 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -574.660807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.660807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.075770 (E_RNA) where: Base-Base interactions energy: -427.638 where: short stacking energy: -165.367 Base-Backbone interact. energy: -0.003 local terms energy: -147.434596 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -18.628 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -27.371 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -524.652962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.652962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.439542 (E_RNA) where: Base-Base interactions energy: -389.652 where: short stacking energy: -149.924 Base-Backbone interact. energy: -0.040 local terms energy: -135.747892 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -45.749 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -465.132423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.132423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.828885 (E_RNA) where: Base-Base interactions energy: -348.280 where: short stacking energy: -124.749 Base-Backbone interact. energy: 1.244 local terms energy: -120.792896 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -32.865 Dist. restrs. and SS energy: 2.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -490.547056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.547056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.879280 (E_RNA) where: Base-Base interactions energy: -370.230 where: short stacking energy: -132.154 Base-Backbone interact. energy: -0.620 local terms energy: -120.028711 where: bonds (distance) C4'-P energy: -14.883 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -38.434 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: 1, replica: 1 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -598.713358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.713358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.795789 (E_RNA) where: Base-Base interactions energy: -434.917 where: short stacking energy: -169.566 Base-Backbone interact. energy: -0.000 local terms energy: -163.878226 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -29.321 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -592.420815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.420815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.840358 (E_RNA) where: Base-Base interactions energy: -426.669 where: short stacking energy: -171.125 Base-Backbone interact. energy: -0.003 local terms energy: -166.168361 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -36.306 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -49.737 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: 3, replica: 8 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -569.274140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.274140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.443715 (E_RNA) where: Base-Base interactions energy: -416.704 where: short stacking energy: -156.383 Base-Backbone interact. energy: -0.020 local terms energy: -152.719839 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -46.633 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -570.288593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.288593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.464887 (E_RNA) where: Base-Base interactions energy: -421.805 where: short stacking energy: -163.458 Base-Backbone interact. energy: -0.002 local terms energy: -149.658174 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -563.035768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.035768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.208922 (E_RNA) where: Base-Base interactions energy: -413.768 where: short stacking energy: -160.510 Base-Backbone interact. energy: -0.197 local terms energy: -149.243523 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -566.771676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.771676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.525554 (E_RNA) where: Base-Base interactions energy: -417.978 where: short stacking energy: -161.005 Base-Backbone interact. energy: -0.042 local terms energy: -149.506056 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -550.974503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.974503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.125787 (E_RNA) where: Base-Base interactions energy: -409.221 where: short stacking energy: -155.642 Base-Backbone interact. energy: 0.009 local terms energy: -141.913344 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -44.966 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -524.926771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.926771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.848100 (E_RNA) where: Base-Base interactions energy: -388.716 where: short stacking energy: -138.913 Base-Backbone interact. energy: -0.007 local terms energy: -137.125087 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -41.998 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: 5 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -461.653905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.653905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.500147 (E_RNA) where: Base-Base interactions energy: -335.949 where: short stacking energy: -114.421 Base-Backbone interact. energy: 1.834 local terms energy: -130.385522 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -23.459 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -32.065 Dist. restrs. and SS energy: 2.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -487.373241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.373241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.699471 (E_RNA) where: Base-Base interactions energy: -357.042 where: short stacking energy: -132.806 Base-Backbone interact. energy: -0.237 local terms energy: -132.420327 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -39.530 Dist. restrs. and SS energy: 2.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -596.530322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.530322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.771949 (E_RNA) where: Base-Base interactions energy: -431.124 where: short stacking energy: -166.195 Base-Backbone interact. energy: -0.019 local terms energy: -165.628818 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -52.016 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: 1 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -586.005533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.005533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.187058 (E_RNA) where: Base-Base interactions energy: -437.710 where: short stacking energy: -170.462 Base-Backbone interact. energy: -0.000 local terms energy: -148.476471 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -45.023 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -572.642294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.642294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.871353 (E_RNA) where: Base-Base interactions energy: -421.106 where: short stacking energy: -160.887 Base-Backbone interact. energy: -0.027 local terms energy: -151.738296 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -585.329200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.329200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.433447 (E_RNA) where: Base-Base interactions energy: -430.032 where: short stacking energy: -163.937 Base-Backbone interact. energy: -0.001 local terms energy: -155.400156 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -51.695 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: 9 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -575.454931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.454931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.057857 (E_RNA) where: Base-Base interactions energy: -429.252 where: short stacking energy: -165.670 Base-Backbone interact. energy: -0.007 local terms energy: -146.798768 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -47.392 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: 6, replica: 3 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -555.355691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.355691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.669367 (E_RNA) where: Base-Base interactions energy: -417.097 where: short stacking energy: -161.551 Base-Backbone interact. energy: -0.003 local terms energy: -138.569676 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -47.251 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: 2 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -563.987085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.987085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.335870 (E_RNA) where: Base-Base interactions energy: -416.315 where: short stacking energy: -158.460 Base-Backbone interact. energy: 0.630 local terms energy: -148.650708 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -47.745 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: 4 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -518.552014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.552014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.036662 (E_RNA) where: Base-Base interactions energy: -380.226 where: short stacking energy: -137.769 Base-Backbone interact. energy: 0.687 local terms energy: -141.498126 where: bonds (distance) C4'-P energy: -32.164 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -40.260 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -499.398119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.398119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.872794 (E_RNA) where: Base-Base interactions energy: -377.311 where: short stacking energy: -135.223 Base-Backbone interact. energy: -0.371 local terms energy: -126.190292 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -39.532 Dist. restrs. and SS energy: 4.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -442.722812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.722812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.205086 (E_RNA) where: Base-Base interactions energy: -332.342 where: short stacking energy: -122.818 Base-Backbone interact. energy: -0.924 local terms energy: -115.938333 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -29.424 Dist. restrs. and SS energy: 6.482 (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: 10 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -600.065721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.065721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.148546 (E_RNA) where: Base-Base interactions energy: -443.110 where: short stacking energy: -170.170 Base-Backbone interact. energy: -0.005 local terms energy: -157.431508 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -584.470795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.470795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.750710 (E_RNA) where: Base-Base interactions energy: -429.665 where: short stacking energy: -160.069 Base-Backbone interact. energy: -0.045 local terms energy: -155.041112 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -48.029 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -583.383425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.383425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.705959 (E_RNA) where: Base-Base interactions energy: -429.434 where: short stacking energy: -165.520 Base-Backbone interact. energy: -0.000 local terms energy: -154.271316 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -585.776203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.776203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.919084 (E_RNA) where: Base-Base interactions energy: -436.184 where: short stacking energy: -164.954 Base-Backbone interact. energy: -0.002 local terms energy: -151.193452 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.460 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -572.961356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.961356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.594984 (E_RNA) where: Base-Base interactions energy: -416.742 where: short stacking energy: -166.643 Base-Backbone interact. energy: -0.149 local terms energy: -156.704050 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -48.269 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: 6, replica: 2 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -571.308812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.308812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.450007 (E_RNA) where: Base-Base interactions energy: -419.751 where: short stacking energy: -158.472 Base-Backbone interact. energy: -0.576 local terms energy: -152.123092 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -50.332 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: 7, replica: 3 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -558.677781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.677781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.023489 (E_RNA) where: Base-Base interactions energy: -414.046 where: short stacking energy: -155.936 Base-Backbone interact. energy: -0.001 local terms energy: -144.976100 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -47.404 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: 8, replica: 6 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -477.094592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.094592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.146930 (E_RNA) where: Base-Base interactions energy: -354.769 where: short stacking energy: -132.446 Base-Backbone interact. energy: -1.224 local terms energy: -130.154081 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -15.277 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -36.121 Dist. restrs. and SS energy: 9.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -517.849817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.849817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.262249 (E_RNA) where: Base-Base interactions energy: -387.239 where: short stacking energy: -144.883 Base-Backbone interact. energy: 0.164 local terms energy: -131.187384 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -46.929 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -466.866132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.866132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.920189 (E_RNA) where: Base-Base interactions energy: -350.005 where: short stacking energy: -116.380 Base-Backbone interact. energy: -0.241 local terms energy: -118.673829 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -27.349 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -597.189585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.189585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.244781 (E_RNA) where: Base-Base interactions energy: -438.796 where: short stacking energy: -171.188 Base-Backbone interact. energy: -0.281 local terms energy: -158.167869 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -32.515 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -50.246 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -595.263889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.263889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.680962 (E_RNA) where: Base-Base interactions energy: -429.913 where: short stacking energy: -163.622 Base-Backbone interact. energy: -0.267 local terms energy: -165.648212 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -34.107 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.417 (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: 1 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -584.739663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.739663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.020637 (E_RNA) where: Base-Base interactions energy: -424.164 where: short stacking energy: -163.754 Base-Backbone interact. energy: -0.000 local terms energy: -160.856605 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -50.275 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: 256 Temperature: 1.050000 Total energy: -577.744889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.744889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.321204 (E_RNA) where: Base-Base interactions energy: -426.018 where: short stacking energy: -165.803 Base-Backbone interact. energy: -0.003 local terms energy: -152.300010 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -48.791 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -574.304771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.304771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.655621 (E_RNA) where: Base-Base interactions energy: -422.499 where: short stacking energy: -161.688 Base-Backbone interact. energy: -0.123 local terms energy: -152.304235 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -49.331 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -570.481913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.481913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.920567 (E_RNA) where: Base-Base interactions energy: -423.350 where: short stacking energy: -164.476 Base-Backbone interact. energy: -0.041 local terms energy: -147.529316 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -47.651 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -538.583343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.583343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.781702 (E_RNA) where: Base-Base interactions energy: -395.935 where: short stacking energy: -149.598 Base-Backbone interact. energy: -0.075 local terms energy: -143.771477 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -47.844 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: 6 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -493.491717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.491717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.449903 (E_RNA) where: Base-Base interactions energy: -362.215 where: short stacking energy: -131.191 Base-Backbone interact. energy: -0.726 local terms energy: -133.508774 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -24.929 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -38.169 Dist. restrs. and SS energy: 2.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -522.623346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.623346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.454024 (E_RNA) where: Base-Base interactions energy: -375.705 where: short stacking energy: -136.708 Base-Backbone interact. energy: -0.084 local terms energy: -147.664626 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -47.958 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -450.949236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.949236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.489206 (E_RNA) where: Base-Base interactions energy: -346.016 where: short stacking energy: -117.675 Base-Backbone interact. energy: 0.083 local terms energy: -109.555845 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -13.097 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -35.289 Dist. restrs. and SS energy: 4.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -593.370824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.370824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.777122 (E_RNA) where: Base-Base interactions energy: -433.858 where: short stacking energy: -167.115 Base-Backbone interact. energy: -0.594 local terms energy: -159.325850 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -32.984 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -599.508625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.508625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.134590 (E_RNA) where: Base-Base interactions energy: -437.042 where: short stacking energy: -168.777 Base-Backbone interact. energy: -0.000 local terms energy: -163.092570 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -27.410 tors. eta vs tors. theta energy: -47.861 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -586.186207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.186207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.421858 (E_RNA) where: Base-Base interactions energy: -431.123 where: short stacking energy: -158.723 Base-Backbone interact. energy: -0.005 local terms energy: -155.293916 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -52.250 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -575.964529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.964529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.542038 (E_RNA) where: Base-Base interactions energy: -418.073 where: short stacking energy: -166.272 Base-Backbone interact. energy: -0.001 local terms energy: -158.725764 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -49.803 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -579.413434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.413434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.585938 (E_RNA) where: Base-Base interactions energy: -427.484 where: short stacking energy: -162.781 Base-Backbone interact. energy: -0.003 local terms energy: -152.642398 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -539.642998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.642998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.890375 (E_RNA) where: Base-Base interactions energy: -405.755 where: short stacking energy: -149.999 Base-Backbone interact. energy: -0.008 local terms energy: -135.338556 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -43.158 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.211 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -563.755432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.755432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.124938 (E_RNA) where: Base-Base interactions energy: -411.597 where: short stacking energy: -152.451 Base-Backbone interact. energy: -0.002 local terms energy: -152.526823 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -32.251 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -47.224 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -518.410947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.410947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.749107 (E_RNA) where: Base-Base interactions energy: -376.641 where: short stacking energy: -143.109 Base-Backbone interact. energy: -0.006 local terms energy: -142.101860 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -464.318417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.318417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.300406 (E_RNA) where: Base-Base interactions energy: -354.820 where: short stacking energy: -130.222 Base-Backbone interact. energy: 6.311 local terms energy: -122.791895 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -36.018 Dist. restrs. and SS energy: 6.982 (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: 257 Temperature: 1.350000 Total energy: -487.544938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.544938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.717193 (E_RNA) where: Base-Base interactions energy: -370.774 where: short stacking energy: -130.440 Base-Backbone interact. energy: 4.559 local terms energy: -125.502693 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -32.888 Dist. restrs. and SS energy: 4.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -591.388603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.388603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.845055 (E_RNA) where: Base-Base interactions energy: -437.042 where: short stacking energy: -171.214 Base-Backbone interact. energy: -0.012 local terms energy: -154.790999 where: bonds (distance) C4'-P energy: -30.806 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -50.334 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: 1 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -594.450135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.450135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.663152 (E_RNA) where: Base-Base interactions energy: -437.229 where: short stacking energy: -169.464 Base-Backbone interact. energy: -0.006 local terms energy: -157.428382 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -51.248 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: 2 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -599.145412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.145412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.366533 (E_RNA) where: Base-Base interactions energy: -435.661 where: short stacking energy: -167.260 Base-Backbone interact. energy: -0.000 local terms energy: -163.705117 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -33.386 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -50.853 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: 258 Temperature: 1.050000 Total energy: -576.896800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.896800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.987244 (E_RNA) where: Base-Base interactions energy: -425.038 where: short stacking energy: -160.119 Base-Backbone interact. energy: 0.603 local terms energy: -152.551915 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -575.575654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.575654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.972196 (E_RNA) where: Base-Base interactions energy: -424.518 where: short stacking energy: -162.440 Base-Backbone interact. energy: -0.000 local terms energy: -151.883560 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -529.725687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.725687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.151198 (E_RNA) where: Base-Base interactions energy: -388.615 where: short stacking energy: -143.545 Base-Backbone interact. energy: -0.101 local terms energy: -142.435213 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -44.017 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -540.420850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.420850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.306456 (E_RNA) where: Base-Base interactions energy: -385.863 where: short stacking energy: -147.797 Base-Backbone interact. energy: -0.001 local terms energy: -155.441785 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -44.026 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: 8, replica: 7 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -547.225019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.225019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.973414 (E_RNA) where: Base-Base interactions energy: -405.033 where: short stacking energy: -151.701 Base-Backbone interact. energy: -0.182 local terms energy: -143.805069 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 0.748 (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: 258 Temperature: 1.300000 Total energy: -489.610208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.610208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.154079 (E_RNA) where: Base-Base interactions energy: -356.689 where: short stacking energy: -130.088 Base-Backbone interact. energy: -0.420 local terms energy: -136.044604 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -38.511 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: 6 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -473.305022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.305022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.156110 (E_RNA) where: Base-Base interactions energy: -369.253 where: short stacking energy: -127.933 Base-Backbone interact. energy: 1.360 local terms energy: -110.263454 where: bonds (distance) C4'-P energy: -12.489 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -39.699 Dist. restrs. and SS energy: 4.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -602.200989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.200989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.271759 (E_RNA) where: Base-Base interactions energy: -440.376 where: short stacking energy: -173.716 Base-Backbone interact. energy: -0.022 local terms energy: -161.873338 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -51.218 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -593.140564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.140564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.267068 (E_RNA) where: Base-Base interactions energy: -432.756 where: short stacking energy: -168.458 Base-Backbone interact. energy: -0.000 local terms energy: -160.510754 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -51.681 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -590.682189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.682189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.226690 (E_RNA) where: Base-Base interactions energy: -429.039 where: short stacking energy: -165.363 Base-Backbone interact. energy: 0.002 local terms energy: -162.190617 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -32.893 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -48.467 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: 10 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -572.075435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.075435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.709099 (E_RNA) where: Base-Base interactions energy: -427.540 where: short stacking energy: -163.702 Base-Backbone interact. energy: -0.006 local terms energy: -145.163588 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -49.315 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: 9 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -577.109638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.109638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.786532 (E_RNA) where: Base-Base interactions energy: -430.008 where: short stacking energy: -163.366 Base-Backbone interact. energy: 0.657 local terms energy: -148.435290 where: bonds (distance) C4'-P energy: -33.306 bonds (distance) P-C4' energy: -16.957 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -46.124 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: 259 Temperature: 1.150000 Total energy: -543.077683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.077683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.593363 (E_RNA) where: Base-Base interactions energy: -392.740 where: short stacking energy: -142.827 Base-Backbone interact. energy: -0.001 local terms energy: -150.852443 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -48.035 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -526.795379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.795379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.662316 (E_RNA) where: Base-Base interactions energy: -381.948 where: short stacking energy: -132.815 Base-Backbone interact. energy: -0.415 local terms energy: -145.299533 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -38.101 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -551.121085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.121085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.648751 (E_RNA) where: Base-Base interactions energy: -406.320 where: short stacking energy: -157.636 Base-Backbone interact. energy: -0.078 local terms energy: -145.250679 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -513.491164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.491164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.305218 (E_RNA) where: Base-Base interactions energy: -382.165 where: short stacking energy: -140.680 Base-Backbone interact. energy: 0.945 local terms energy: -141.085587 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -37.452 Dist. restrs. and SS energy: 8.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -494.324606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.324606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.739682 (E_RNA) where: Base-Base interactions energy: -361.591 where: short stacking energy: -125.771 Base-Backbone interact. energy: -0.843 local terms energy: -134.305794 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -39.065 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: 1, replica: 2 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -603.773843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.773843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.867202 (E_RNA) where: Base-Base interactions energy: -434.463 where: short stacking energy: -168.821 Base-Backbone interact. energy: -0.000 local terms energy: -171.522013 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -32.616 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -28.983 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.118 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -598.711376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.711376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.805228 (E_RNA) where: Base-Base interactions energy: -440.489 where: short stacking energy: -168.893 Base-Backbone interact. energy: -0.002 local terms energy: -158.313857 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -583.627634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.627634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.772450 (E_RNA) where: Base-Base interactions energy: -429.306 where: short stacking energy: -163.673 Base-Backbone interact. energy: -0.006 local terms energy: -154.460645 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -581.338872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.338872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.548631 (E_RNA) where: Base-Base interactions energy: -428.758 where: short stacking energy: -159.498 Base-Backbone interact. energy: -0.581 local terms energy: -152.210508 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -572.314174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.314174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.698851 (E_RNA) where: Base-Base interactions energy: -412.993 where: short stacking energy: -154.408 Base-Backbone interact. energy: -0.002 local terms energy: -159.704295 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -49.717 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: 4 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -546.491952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.491952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.721243 (E_RNA) where: Base-Base interactions energy: -403.329 where: short stacking energy: -155.745 Base-Backbone interact. energy: -0.019 local terms energy: -143.373390 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -45.534 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: 7, replica: 7 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -564.267917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.267917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.596345 (E_RNA) where: Base-Base interactions energy: -410.194 where: short stacking energy: -160.369 Base-Backbone interact. energy: -0.239 local terms energy: -155.570930 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -47.725 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -503.492145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.492145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.304762 (E_RNA) where: Base-Base interactions energy: -381.151 where: short stacking energy: -140.877 Base-Backbone interact. energy: -0.064 local terms energy: -123.626823 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -33.053 flat angles C4'-P-C4' energy: -18.522 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -36.853 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -490.039113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.039113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.756478 (E_RNA) where: Base-Base interactions energy: -374.993 where: short stacking energy: -142.041 Base-Backbone interact. energy: -0.672 local terms energy: -120.091678 where: bonds (distance) C4'-P energy: -13.891 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -11.659 tors. eta vs tors. theta energy: -39.080 Dist. restrs. and SS energy: 5.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -493.536927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.536927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.317628 (E_RNA) where: Base-Base interactions energy: -371.807 where: short stacking energy: -135.910 Base-Backbone interact. energy: -0.102 local terms energy: -126.409022 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -15.291 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -38.988 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: 2 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -608.939211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.939211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.063580 (E_RNA) where: Base-Base interactions energy: -447.534 where: short stacking energy: -174.084 Base-Backbone interact. energy: -0.001 local terms energy: -161.528741 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -51.070 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -592.014884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.014884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.282204 (E_RNA) where: Base-Base interactions energy: -430.319 where: short stacking energy: -170.774 Base-Backbone interact. energy: -0.780 local terms energy: -161.183338 where: bonds (distance) C4'-P energy: -32.200 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -588.581953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.581953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.894590 (E_RNA) where: Base-Base interactions energy: -422.745 where: short stacking energy: -166.700 Base-Backbone interact. energy: -0.025 local terms energy: -166.124140 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -51.590 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: 1 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -584.628040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.628040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.200714 (E_RNA) where: Base-Base interactions energy: -422.815 where: short stacking energy: -166.900 Base-Backbone interact. energy: -0.001 local terms energy: -162.384666 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -33.286 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -575.822383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.822383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.968223 (E_RNA) where: Base-Base interactions energy: -422.870 where: short stacking energy: -161.966 Base-Backbone interact. energy: -0.004 local terms energy: -153.094430 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -47.384 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -568.894283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.894283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.662593 (E_RNA) where: Base-Base interactions energy: -419.053 where: short stacking energy: -163.716 Base-Backbone interact. energy: -0.044 local terms energy: -150.566175 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -49.291 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: 7, replica: 4 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -537.285547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.285547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.102367 (E_RNA) where: Base-Base interactions energy: -405.493 where: short stacking energy: -151.650 Base-Backbone interact. energy: -0.005 local terms energy: -132.604189 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -18.631 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -45.727 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -502.861189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.861189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.753843 (E_RNA) where: Base-Base interactions energy: -385.282 where: short stacking energy: -140.799 Base-Backbone interact. energy: -1.098 local terms energy: -121.373693 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -14.407 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -37.676 Dist. restrs. and SS energy: 4.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -493.430215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.430215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.738767 (E_RNA) where: Base-Base interactions energy: -384.857 where: short stacking energy: -143.290 Base-Backbone interact. energy: -0.182 local terms energy: -113.376420 where: bonds (distance) C4'-P energy: -13.212 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -18.476 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -39.855 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.676 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -479.300606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.300606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.527477 (E_RNA) where: Base-Base interactions energy: -357.797 where: short stacking energy: -127.833 Base-Backbone interact. energy: -0.148 local terms energy: -125.581935 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -39.228 Dist. restrs. and SS energy: 4.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -600.693096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.693096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.916190 (E_RNA) where: Base-Base interactions energy: -434.248 where: short stacking energy: -166.059 Base-Backbone interact. energy: -0.001 local terms energy: -166.667504 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -32.541 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -586.938769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.938769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.245140 (E_RNA) where: Base-Base interactions energy: -429.186 where: short stacking energy: -164.274 Base-Backbone interact. energy: -0.003 local terms energy: -158.055933 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -586.138992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.138992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.274943 (E_RNA) where: Base-Base interactions energy: -422.241 where: short stacking energy: -158.802 Base-Backbone interact. energy: -0.281 local terms energy: -163.752915 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -50.540 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -580.643875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.643875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.169942 (E_RNA) where: Base-Base interactions energy: -423.528 where: short stacking energy: -161.511 Base-Backbone interact. energy: -0.009 local terms energy: -157.633222 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -50.239 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: 7 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -580.392433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.392433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.972867 (E_RNA) where: Base-Base interactions energy: -420.256 where: short stacking energy: -163.880 Base-Backbone interact. energy: -0.000 local terms energy: -160.716312 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -50.753 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: 6, replica: 9 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -573.922988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.922988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.013009 (E_RNA) where: Base-Base interactions energy: -422.889 where: short stacking energy: -157.632 Base-Backbone interact. energy: -0.001 local terms energy: -151.122683 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -47.838 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: 7, replica: 4 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -540.322835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.322835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.603118 (E_RNA) where: Base-Base interactions energy: -402.475 where: short stacking energy: -146.921 Base-Backbone interact. energy: -0.057 local terms energy: -138.070425 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -42.343 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: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -507.029301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.029301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.864522 (E_RNA) where: Base-Base interactions energy: -374.441 where: short stacking energy: -126.935 Base-Backbone interact. energy: -0.772 local terms energy: -132.652160 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -36.641 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: 9, replica: 6 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -492.991253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.991253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.241017 (E_RNA) where: Base-Base interactions energy: -360.056 where: short stacking energy: -136.032 Base-Backbone interact. energy: 0.662 local terms energy: -138.846452 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -36.833 Dist. restrs. and SS energy: 5.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -481.063994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.063994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.291142 (E_RNA) where: Base-Base interactions energy: -355.766 where: short stacking energy: -131.126 Base-Backbone interact. energy: 0.125 local terms energy: -126.650265 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -13.661 flat angles C4'-P-C4' energy: -22.374 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -39.367 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -602.607546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.607546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.794927 (E_RNA) where: Base-Base interactions energy: -432.860 where: short stacking energy: -166.085 Base-Backbone interact. energy: -0.002 local terms energy: -169.933163 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -31.803 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -52.804 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: 10 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -592.236907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.236907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.747449 (E_RNA) where: Base-Base interactions energy: -433.501 where: short stacking energy: -163.085 Base-Backbone interact. energy: -0.041 local terms energy: -159.814995 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -580.840963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.840963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.291914 (E_RNA) where: Base-Base interactions energy: -416.506 where: short stacking energy: -161.794 Base-Backbone interact. energy: -0.003 local terms energy: -164.783400 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -51.165 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: 263 Temperature: 1.050000 Total energy: -576.704596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.704596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.133482 (E_RNA) where: Base-Base interactions energy: -428.093 where: short stacking energy: -164.152 Base-Backbone interact. energy: -0.002 local terms energy: -149.038628 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -51.144 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: 5, replica: 1 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -565.336153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.336153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.470378 (E_RNA) where: Base-Base interactions energy: -415.002 where: short stacking energy: -156.812 Base-Backbone interact. energy: -0.002 local terms energy: -151.466371 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -48.308 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -530.036374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.036374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.641485 (E_RNA) where: Base-Base interactions energy: -391.301 where: short stacking energy: -148.929 Base-Backbone interact. energy: -0.011 local terms energy: -139.329621 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -41.116 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: 7, replica: 9 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -565.672544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.672544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.395583 (E_RNA) where: Base-Base interactions energy: -411.561 where: short stacking energy: -162.424 Base-Backbone interact. energy: -0.043 local terms energy: -154.792353 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -499.806485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.806485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.782072 (E_RNA) where: Base-Base interactions energy: -365.070 where: short stacking energy: -142.012 Base-Backbone interact. energy: -0.697 local terms energy: -137.014674 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -40.655 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: 5 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -482.263793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.263793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.819878 (E_RNA) where: Base-Base interactions energy: -374.266 where: short stacking energy: -138.436 Base-Backbone interact. energy: 0.483 local terms energy: -112.037552 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -23.071 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -29.633 Dist. restrs. and SS energy: 3.556 (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: 3 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -482.532733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.532733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.306014 (E_RNA) where: Base-Base interactions energy: -358.891 where: short stacking energy: -125.917 Base-Backbone interact. energy: 0.077 local terms energy: -125.492484 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -21.305 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -34.993 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -601.204732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.204732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.675253 (E_RNA) where: Base-Base interactions energy: -429.900 where: short stacking energy: -164.024 Base-Backbone interact. energy: -0.002 local terms energy: -172.659896 where: bonds (distance) C4'-P energy: -31.089 bonds (distance) P-C4' energy: -32.465 flat angles C4'-P-C4' energy: -35.413 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -593.893569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.893569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.104933 (E_RNA) where: Base-Base interactions energy: -434.250 where: short stacking energy: -163.857 Base-Backbone interact. energy: -0.000 local terms energy: -159.854943 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -50.037 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -589.921738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.921738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.339252 (E_RNA) where: Base-Base interactions energy: -429.896 where: short stacking energy: -167.497 Base-Backbone interact. energy: -0.709 local terms energy: -159.734313 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -50.957 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -582.602124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.602124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.828350 (E_RNA) where: Base-Base interactions energy: -428.799 where: short stacking energy: -164.087 Base-Backbone interact. energy: -0.003 local terms energy: -154.025824 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -551.124999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.124999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.494225 (E_RNA) where: Base-Base interactions energy: -413.051 where: short stacking energy: -157.687 Base-Backbone interact. energy: -0.181 local terms energy: -138.263016 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -44.835 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -565.328806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.328806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.765461 (E_RNA) where: Base-Base interactions energy: -419.367 where: short stacking energy: -163.092 Base-Backbone interact. energy: -0.240 local terms energy: -146.157944 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -559.473730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.473730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.617835 (E_RNA) where: Base-Base interactions energy: -421.885 where: short stacking energy: -161.675 Base-Backbone interact. energy: -0.005 local terms energy: -137.728050 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -46.191 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -505.990859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.990859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.812917 (E_RNA) where: Base-Base interactions energy: -375.916 where: short stacking energy: -135.199 Base-Backbone interact. energy: -1.107 local terms energy: -129.789687 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -37.920 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: 9, replica: 3 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -496.743058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.743058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.298377 (E_RNA) where: Base-Base interactions energy: -365.257 where: short stacking energy: -137.517 Base-Backbone interact. energy: -0.028 local terms energy: -134.013507 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -39.375 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -482.273856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.273856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.643527 (E_RNA) where: Base-Base interactions energy: -349.250 where: short stacking energy: -127.010 Base-Backbone interact. energy: -0.564 local terms energy: -140.829696 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -36.589 Dist. restrs. and SS energy: 8.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -602.459996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.459996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.733350 (E_RNA) where: Base-Base interactions energy: -435.823 where: short stacking energy: -170.308 Base-Backbone interact. energy: -0.000 local terms energy: -167.201393 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -51.610 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -593.434402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.434402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.921677 (E_RNA) where: Base-Base interactions energy: -435.724 where: short stacking energy: -163.817 Base-Backbone interact. energy: -0.576 local terms energy: -157.621630 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -47.508 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -587.347363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.347363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.970614 (E_RNA) where: Base-Base interactions energy: -426.598 where: short stacking energy: -165.159 Base-Backbone interact. energy: -0.005 local terms energy: -161.367328 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -583.941999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.941999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.165607 (E_RNA) where: Base-Base interactions energy: -425.572 where: short stacking energy: -157.950 Base-Backbone interact. energy: -0.004 local terms energy: -158.588883 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -47.494 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -544.778314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.778314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.171367 (E_RNA) where: Base-Base interactions energy: -404.646 where: short stacking energy: -150.932 Base-Backbone interact. energy: -0.160 local terms energy: -140.365716 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -45.516 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: 6, replica: 9 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -581.157570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.157570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.589799 (E_RNA) where: Base-Base interactions energy: -430.168 where: short stacking energy: -164.037 Base-Backbone interact. energy: -0.122 local terms energy: -151.299469 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -557.444462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.444462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.782047 (E_RNA) where: Base-Base interactions energy: -411.391 where: short stacking energy: -157.233 Base-Backbone interact. energy: -0.001 local terms energy: -146.390414 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -500.906300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.906300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.470503 (E_RNA) where: Base-Base interactions energy: -380.432 where: short stacking energy: -135.902 Base-Backbone interact. energy: 2.078 local terms energy: -127.117357 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -38.115 Dist. restrs. and SS energy: 4.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -487.540637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.540637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.729477 (E_RNA) where: Base-Base interactions energy: -359.297 where: short stacking energy: -134.317 Base-Backbone interact. energy: -0.088 local terms energy: -131.344492 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -35.911 Dist. restrs. and SS energy: 3.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -494.788156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.788156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.602796 (E_RNA) where: Base-Base interactions energy: -363.188 where: short stacking energy: -138.401 Base-Backbone interact. energy: 0.418 local terms energy: -132.832319 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -23.162 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -40.762 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -607.074977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.074977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.251463 (E_RNA) where: Base-Base interactions energy: -439.779 where: short stacking energy: -170.041 Base-Backbone interact. energy: -0.042 local terms energy: -167.430721 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -50.256 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: 10 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -591.087792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.087792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.430558 (E_RNA) where: Base-Base interactions energy: -431.881 where: short stacking energy: -165.294 Base-Backbone interact. energy: -0.594 local terms energy: -159.346724 where: bonds (distance) C4'-P energy: -31.172 bonds (distance) P-C4' energy: -33.157 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -583.179350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.179350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.296701 (E_RNA) where: Base-Base interactions energy: -416.892 where: short stacking energy: -164.658 Base-Backbone interact. energy: -0.050 local terms energy: -167.355073 where: bonds (distance) C4'-P energy: -32.773 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -574.969900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.969900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.286632 (E_RNA) where: Base-Base interactions energy: -423.609 where: short stacking energy: -166.590 Base-Backbone interact. energy: -0.183 local terms energy: -151.494419 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -575.955766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.955766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.784581 (E_RNA) where: Base-Base interactions energy: -428.377 where: short stacking energy: -164.520 Base-Backbone interact. energy: -0.122 local terms energy: -148.284983 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -539.700753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.700753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.150100 (E_RNA) where: Base-Base interactions energy: -398.281 where: short stacking energy: -154.802 Base-Backbone interact. energy: -0.281 local terms energy: -141.588545 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -42.045 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -570.159575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.159575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.256667 (E_RNA) where: Base-Base interactions energy: -420.348 where: short stacking energy: -157.619 Base-Backbone interact. energy: -0.001 local terms energy: -149.907488 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -48.907 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: 8, replica: 6 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -499.860179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.860179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.799148 (E_RNA) where: Base-Base interactions energy: -383.017 where: short stacking energy: -141.348 Base-Backbone interact. energy: 2.592 local terms energy: -123.009616 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -34.618 Dist. restrs. and SS energy: 2.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -505.548411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.548411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.670680 (E_RNA) where: Base-Base interactions energy: -386.699 where: short stacking energy: -143.352 Base-Backbone interact. energy: -0.235 local terms energy: -124.736896 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -38.313 Dist. restrs. and SS energy: 6.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -463.004435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.004435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.035284 (E_RNA) where: Base-Base interactions energy: -350.322 where: short stacking energy: -130.046 Base-Backbone interact. energy: -0.436 local terms energy: -117.277744 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: -36.041 Dist. restrs. and SS energy: 5.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -592.322017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.322017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.540827 (E_RNA) where: Base-Base interactions energy: -437.165 where: short stacking energy: -169.496 Base-Backbone interact. energy: -0.002 local terms energy: -155.374473 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -581.403295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.403295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.671810 (E_RNA) where: Base-Base interactions energy: -429.166 where: short stacking energy: -166.387 Base-Backbone interact. energy: -0.120 local terms energy: -152.385342 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -587.296400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.296400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.674449 (E_RNA) where: Base-Base interactions energy: -423.188 where: short stacking energy: -166.245 Base-Backbone interact. energy: -0.013 local terms energy: -165.138885 where: bonds (distance) C4'-P energy: -29.785 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -34.716 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -50.838 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -581.041748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.041748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.464943 (E_RNA) where: Base-Base interactions energy: -440.382 where: short stacking energy: -173.220 Base-Backbone interact. energy: -0.002 local terms energy: -143.308769 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.228 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -568.219271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.219271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.813584 (E_RNA) where: Base-Base interactions energy: -407.631 where: short stacking energy: -158.772 Base-Backbone interact. energy: -0.001 local terms energy: -161.181048 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -50.138 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: 1 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -561.913997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.913997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.994345 (E_RNA) where: Base-Base interactions energy: -409.452 where: short stacking energy: -154.342 Base-Backbone interact. energy: -0.157 local terms energy: -152.385592 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -48.367 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: 4 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -522.049813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.049813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.891034 (E_RNA) where: Base-Base interactions energy: -387.855 where: short stacking energy: -140.803 Base-Backbone interact. energy: -0.006 local terms energy: -135.030369 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -42.045 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -500.537748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.537748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.143486 (E_RNA) where: Base-Base interactions energy: -374.063 where: short stacking energy: -133.530 Base-Backbone interact. energy: -0.820 local terms energy: -132.260320 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -36.305 Dist. restrs. and SS energy: 6.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -498.105314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.105314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.936476 (E_RNA) where: Base-Base interactions energy: -368.618 where: short stacking energy: -130.165 Base-Backbone interact. energy: -1.764 local terms energy: -134.554377 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -39.356 Dist. restrs. and SS energy: 6.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -466.599003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.599003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.827056 (E_RNA) where: Base-Base interactions energy: -348.193 where: short stacking energy: -127.634 Base-Backbone interact. energy: 0.170 local terms energy: -124.803987 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -31.755 Dist. restrs. and SS energy: 6.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -594.743655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.743655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.382604 (E_RNA) where: Base-Base interactions energy: -432.356 where: short stacking energy: -168.718 Base-Backbone interact. energy: -0.001 local terms energy: -163.024853 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -34.995 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -49.678 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: 2, replica: 2 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -590.076079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.076079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.089734 (E_RNA) where: Base-Base interactions energy: -429.846 where: short stacking energy: -167.863 Base-Backbone interact. energy: -0.238 local terms energy: -160.005416 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -590.188736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.188736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.002299 (E_RNA) where: Base-Base interactions energy: -434.912 where: short stacking energy: -170.596 Base-Backbone interact. energy: -0.042 local terms energy: -156.048517 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -48.610 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: 4, replica: 9 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -575.077488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.077488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.273915 (E_RNA) where: Base-Base interactions energy: -423.416 where: short stacking energy: -163.811 Base-Backbone interact. energy: -0.004 local terms energy: -154.314106 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -48.526 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.460 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -566.592855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.592855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.342070 (E_RNA) where: Base-Base interactions energy: -412.582 where: short stacking energy: -149.872 Base-Backbone interact. energy: -0.002 local terms energy: -154.758872 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -46.376 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -566.302649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.302649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.516354 (E_RNA) where: Base-Base interactions energy: -427.533 where: short stacking energy: -160.115 Base-Backbone interact. energy: -0.017 local terms energy: -138.966576 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -46.297 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -505.688062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.688062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.477933 (E_RNA) where: Base-Base interactions energy: -380.424 where: short stacking energy: -137.509 Base-Backbone interact. energy: -0.392 local terms energy: -130.661907 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -40.836 Dist. restrs. and SS energy: 5.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -536.649106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.649106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.394165 (E_RNA) where: Base-Base interactions energy: -407.212 where: short stacking energy: -152.880 Base-Backbone interact. energy: -0.158 local terms energy: -130.023746 where: bonds (distance) C4'-P energy: -15.968 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -45.152 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -469.372115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.372115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.823629 (E_RNA) where: Base-Base interactions energy: -354.363 where: short stacking energy: -130.533 Base-Backbone interact. energy: -0.745 local terms energy: -120.716200 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -34.513 Dist. restrs. and SS energy: 6.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -462.307226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.307226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.393226 (E_RNA) where: Base-Base interactions energy: -348.469 where: short stacking energy: -126.585 Base-Backbone interact. energy: -0.136 local terms energy: -117.788278 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -16.208 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -38.204 Dist. restrs. and SS energy: 4.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -593.083453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.083453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.185729 (E_RNA) where: Base-Base interactions energy: -431.245 where: short stacking energy: -158.930 Base-Backbone interact. energy: -0.002 local terms energy: -161.938817 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -48.712 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: 10 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -605.899204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.899204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.456679 (E_RNA) where: Base-Base interactions energy: -431.843 where: short stacking energy: -167.786 Base-Backbone interact. energy: -0.240 local terms energy: -174.373977 where: bonds (distance) C4'-P energy: -32.213 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -35.078 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -51.066 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: 3, replica: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -586.992957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.992957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.257722 (E_RNA) where: Base-Base interactions energy: -430.570 where: short stacking energy: -169.913 Base-Backbone interact. energy: -0.166 local terms energy: -156.522044 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -49.741 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: 1 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -574.722260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.722260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.113009 (E_RNA) where: Base-Base interactions energy: -414.245 where: short stacking energy: -157.935 Base-Backbone interact. energy: -0.001 local terms energy: -161.333881 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -47.766 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -565.207720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.207720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.729702 (E_RNA) where: Base-Base interactions energy: -419.001 where: short stacking energy: -160.377 Base-Backbone interact. energy: -0.002 local terms energy: -146.726962 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -48.000 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: 6, replica: 7 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -557.927608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.927608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.286785 (E_RNA) where: Base-Base interactions energy: -415.692 where: short stacking energy: -162.288 Base-Backbone interact. energy: -0.017 local terms energy: -142.766712 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -47.147 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -507.121974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.121974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.545721 (E_RNA) where: Base-Base interactions energy: -378.722 where: short stacking energy: -142.342 Base-Backbone interact. energy: 0.937 local terms energy: -131.760169 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -40.178 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -542.506507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.506507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.715714 (E_RNA) where: Base-Base interactions energy: -400.570 where: short stacking energy: -157.380 Base-Backbone interact. energy: -0.002 local terms energy: -143.144200 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -47.514 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: 6 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -493.724776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.724776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.818887 (E_RNA) where: Base-Base interactions energy: -366.831 where: short stacking energy: -133.471 Base-Backbone interact. energy: -0.951 local terms energy: -132.036904 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -35.970 Dist. restrs. and SS energy: 6.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -448.952342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.952342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.523749 (E_RNA) where: Base-Base interactions energy: -339.148 where: short stacking energy: -126.361 Base-Backbone interact. energy: 1.058 local terms energy: -117.434128 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -31.696 Dist. restrs. and SS energy: 6.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -598.458408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.458408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.915479 (E_RNA) where: Base-Base interactions energy: -441.655 where: short stacking energy: -166.131 Base-Backbone interact. energy: -0.003 local terms energy: -157.257856 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -50.273 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: 2, replica: 8 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -597.163024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.163024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.325640 (E_RNA) where: Base-Base interactions energy: -426.496 where: short stacking energy: -164.085 Base-Backbone interact. energy: -0.003 local terms energy: -170.827278 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -52.661 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: 2 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -587.366878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.366878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.592460 (E_RNA) where: Base-Base interactions energy: -423.089 where: short stacking energy: -160.690 Base-Backbone interact. energy: -0.006 local terms energy: -164.498159 where: bonds (distance) C4'-P energy: -29.198 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -48.880 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: 1 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -574.132579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.132579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.382844 (E_RNA) where: Base-Base interactions energy: -418.681 where: short stacking energy: -159.723 Base-Backbone interact. energy: -0.006 local terms energy: -155.695460 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -565.276574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.276574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.092238 (E_RNA) where: Base-Base interactions energy: -420.616 where: short stacking energy: -160.392 Base-Backbone interact. energy: -0.007 local terms energy: -145.468704 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -565.028578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.028578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.296801 (E_RNA) where: Base-Base interactions energy: -426.102 where: short stacking energy: -162.447 Base-Backbone interact. energy: -0.002 local terms energy: -140.155239 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -558.487906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.487906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.253738 (E_RNA) where: Base-Base interactions energy: -413.630 where: short stacking energy: -162.233 Base-Backbone interact. energy: -0.002 local terms energy: -145.621996 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -45.337 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -491.338632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.338632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.561244 (E_RNA) where: Base-Base interactions energy: -372.326 where: short stacking energy: -134.486 Base-Backbone interact. energy: -0.358 local terms energy: -119.877576 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -34.419 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: 9, replica: 3 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -469.065664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.065664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.132319 (E_RNA) where: Base-Base interactions energy: -339.557 where: short stacking energy: -126.656 Base-Backbone interact. energy: 1.261 local terms energy: -137.836565 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -37.909 Dist. restrs. and SS energy: 7.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -476.675012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.675012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.375920 (E_RNA) where: Base-Base interactions energy: -360.399 where: short stacking energy: -127.871 Base-Backbone interact. energy: 5.089 local terms energy: -123.065241 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -37.181 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -608.233882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.233882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.389057 (E_RNA) where: Base-Base interactions energy: -439.418 where: short stacking energy: -166.044 Base-Backbone interact. energy: -0.213 local terms energy: -168.758253 where: bonds (distance) C4'-P energy: -32.238 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -49.919 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: 271 Temperature: 0.950000 Total energy: -591.739316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.739316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.881812 (E_RNA) where: Base-Base interactions energy: -432.701 where: short stacking energy: -168.008 Base-Backbone interact. energy: -0.002 local terms energy: -159.179257 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -49.097 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: 8 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -585.082834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.082834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.579024 (E_RNA) where: Base-Base interactions energy: -428.741 where: short stacking energy: -163.062 Base-Backbone interact. energy: -0.017 local terms energy: -156.821051 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -49.530 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: 1 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -581.450921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.450921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.991977 (E_RNA) where: Base-Base interactions energy: -422.453 where: short stacking energy: -162.192 Base-Backbone interact. energy: -0.006 local terms energy: -159.762550 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -581.711214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.711214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.979667 (E_RNA) where: Base-Base interactions energy: -427.279 where: short stacking energy: -165.998 Base-Backbone interact. energy: -0.164 local terms energy: -154.536239 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -35.729 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -557.551129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.551129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.906701 (E_RNA) where: Base-Base interactions energy: -419.712 where: short stacking energy: -157.672 Base-Backbone interact. energy: -0.004 local terms energy: -138.312876 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -46.567 Dist. restrs. and SS energy: 0.356 (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: 4 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -567.316058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.316058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.209444 (E_RNA) where: Base-Base interactions energy: -420.771 where: short stacking energy: -162.200 Base-Backbone interact. energy: -0.001 local terms energy: -147.437561 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -48.079 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -510.805368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.805368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.068609 (E_RNA) where: Base-Base interactions energy: -380.020 where: short stacking energy: -142.756 Base-Backbone interact. energy: -0.914 local terms energy: -132.135068 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -36.892 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -496.393479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.393479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.173303 (E_RNA) where: Base-Base interactions energy: -373.095 where: short stacking energy: -147.389 Base-Backbone interact. energy: -0.794 local terms energy: -130.283570 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -42.157 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: 271 Temperature: 1.350000 Total energy: -481.582808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.582808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.941845 (E_RNA) where: Base-Base interactions energy: -364.274 where: short stacking energy: -129.067 Base-Backbone interact. energy: 0.548 local terms energy: -121.215791 where: bonds (distance) C4'-P energy: -12.458 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -35.906 Dist. restrs. and SS energy: 3.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -597.558237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.558237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.257859 (E_RNA) where: Base-Base interactions energy: -433.846 where: short stacking energy: -167.463 Base-Backbone interact. energy: -0.042 local terms energy: -165.076772 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -51.408 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -595.786074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.786074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.039197 (E_RNA) where: Base-Base interactions energy: -440.028 where: short stacking energy: -170.825 Base-Backbone interact. energy: -0.002 local terms energy: -156.009646 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -51.021 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: 1 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -589.007450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.007450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.558486 (E_RNA) where: Base-Base interactions energy: -430.557 where: short stacking energy: -162.702 Base-Backbone interact. energy: 0.346 local terms energy: -159.346747 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -48.655 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: 4, replica: 8 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -582.317786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.317786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.633412 (E_RNA) where: Base-Base interactions energy: -428.379 where: short stacking energy: -163.797 Base-Backbone interact. energy: -0.300 local terms energy: -154.191829 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -580.602412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.602412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.499069 (E_RNA) where: Base-Base interactions energy: -430.126 where: short stacking energy: -163.388 Base-Backbone interact. energy: -0.004 local terms energy: -151.369247 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -52.110 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -566.732477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.732477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.657913 (E_RNA) where: Base-Base interactions energy: -416.057 where: short stacking energy: -161.784 Base-Backbone interact. energy: -0.007 local terms energy: -151.594379 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -45.991 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -558.107883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.107883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.941292 (E_RNA) where: Base-Base interactions energy: -416.718 where: short stacking energy: -155.514 Base-Backbone interact. energy: -0.003 local terms energy: -142.220837 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -45.829 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -502.577605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.577605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.244495 (E_RNA) where: Base-Base interactions energy: -383.189 where: short stacking energy: -135.421 Base-Backbone interact. energy: -0.187 local terms energy: -120.867820 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -35.043 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -479.194185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.194185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.277578 (E_RNA) where: Base-Base interactions energy: -353.634 where: short stacking energy: -130.379 Base-Backbone interact. energy: -0.035 local terms energy: -131.608202 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -33.896 Dist. restrs. and SS energy: 6.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -481.692269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.692269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.792161 (E_RNA) where: Base-Base interactions energy: -365.381 where: short stacking energy: -132.540 Base-Backbone interact. energy: -1.439 local terms energy: -116.036387 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -13.313 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -38.754 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -605.560798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.560798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.809770 (E_RNA) where: Base-Base interactions energy: -438.647 where: short stacking energy: -171.555 Base-Backbone interact. energy: -0.496 local terms energy: -166.666890 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -27.186 tors. eta vs tors. theta energy: -51.186 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: 1 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -597.443049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.443049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.911881 (E_RNA) where: Base-Base interactions energy: -432.252 where: short stacking energy: -175.242 Base-Backbone interact. energy: -0.008 local terms energy: -165.651731 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -53.512 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -585.018925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.018925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.244667 (E_RNA) where: Base-Base interactions energy: -432.262 where: short stacking energy: -167.638 Base-Backbone interact. energy: -0.014 local terms energy: -152.968617 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -48.353 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: 7 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -582.186762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.186762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.507592 (E_RNA) where: Base-Base interactions energy: -423.644 where: short stacking energy: -165.429 Base-Backbone interact. energy: -0.001 local terms energy: -158.862800 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -49.364 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: 8 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -573.975828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.975828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.272431 (E_RNA) where: Base-Base interactions energy: -421.682 where: short stacking energy: -161.016 Base-Backbone interact. energy: -0.864 local terms energy: -151.726222 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -48.723 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: 4 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -561.961787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.961787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.291357 (E_RNA) where: Base-Base interactions energy: -419.702 where: short stacking energy: -158.345 Base-Backbone interact. energy: -0.004 local terms energy: -142.585230 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -49.242 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: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -548.579389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.579389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.184483 (E_RNA) where: Base-Base interactions energy: -413.903 where: short stacking energy: -156.129 Base-Backbone interact. energy: 0.863 local terms energy: -136.144249 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -47.605 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -479.763987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.763987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.829494 (E_RNA) where: Base-Base interactions energy: -366.629 where: short stacking energy: -127.851 Base-Backbone interact. energy: -0.029 local terms energy: -116.171589 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -37.473 Dist. restrs. and SS energy: 3.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -501.814437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.814437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.165823 (E_RNA) where: Base-Base interactions energy: -374.662 where: short stacking energy: -138.940 Base-Backbone interact. energy: -0.841 local terms energy: -128.663483 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -35.065 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -487.924484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.924484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.684945 (E_RNA) where: Base-Base interactions energy: -369.164 where: short stacking energy: -134.294 Base-Backbone interact. energy: -0.481 local terms energy: -120.039726 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: -39.481 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: 1, replica: 1 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -594.085387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.085387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.637435 (E_RNA) where: Base-Base interactions energy: -433.178 where: short stacking energy: -168.476 Base-Backbone interact. energy: -0.001 local terms energy: -161.518325 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -32.774 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -588.554879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.554879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.680862 (E_RNA) where: Base-Base interactions energy: -435.797 where: short stacking energy: -169.226 Base-Backbone interact. energy: -0.402 local terms energy: -152.481930 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -586.656727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.656727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.243856 (E_RNA) where: Base-Base interactions energy: -424.652 where: short stacking energy: -165.720 Base-Backbone interact. energy: -0.001 local terms energy: -162.591336 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -50.800 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: 4, replica: 10 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -584.893145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.893145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.322854 (E_RNA) where: Base-Base interactions energy: -430.862 where: short stacking energy: -169.702 Base-Backbone interact. energy: -0.001 local terms energy: -154.459954 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -51.162 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -569.933976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.933976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.242452 (E_RNA) where: Base-Base interactions energy: -419.087 where: short stacking energy: -160.976 Base-Backbone interact. energy: -0.001 local terms energy: -151.230073 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -50.122 Dist. restrs. and SS energy: 0.308 (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: 4 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -562.198546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.198546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.988688 (E_RNA) where: Base-Base interactions energy: -403.950 where: short stacking energy: -162.149 Base-Backbone interact. energy: -0.042 local terms energy: -159.996264 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -52.127 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: 7, replica: 9 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -559.792294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.792294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.796314 (E_RNA) where: Base-Base interactions energy: -410.591 where: short stacking energy: -161.047 Base-Backbone interact. energy: 0.096 local terms energy: -150.301249 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -48.753 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -486.449961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.449961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.864121 (E_RNA) where: Base-Base interactions energy: -358.914 where: short stacking energy: -130.966 Base-Backbone interact. energy: -0.292 local terms energy: -129.658279 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -12.071 tors. eta vs tors. theta energy: -36.432 Dist. restrs. and SS energy: 2.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -497.275320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.275320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.181209 (E_RNA) where: Base-Base interactions energy: -373.645 where: short stacking energy: -134.770 Base-Backbone interact. energy: 0.753 local terms energy: -128.289217 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -37.572 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: 5 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -479.735825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.735825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.690664 (E_RNA) where: Base-Base interactions energy: -363.986 where: short stacking energy: -134.808 Base-Backbone interact. energy: -1.146 local terms energy: -117.559430 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -32.550 Dist. restrs. and SS energy: 2.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -602.620961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.620961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.654202 (E_RNA) where: Base-Base interactions energy: -437.744 where: short stacking energy: -166.254 Base-Backbone interact. energy: -0.043 local terms energy: -164.867188 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -51.694 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -593.235203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.235203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.413950 (E_RNA) where: Base-Base interactions energy: -432.908 where: short stacking energy: -162.011 Base-Backbone interact. energy: -0.001 local terms energy: -160.505066 where: bonds (distance) C4'-P energy: -30.792 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -585.117234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.117234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.270456 (E_RNA) where: Base-Base interactions energy: -421.892 where: short stacking energy: -157.900 Base-Backbone interact. energy: -0.041 local terms energy: -163.336972 where: bonds (distance) C4'-P energy: -31.856 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -48.618 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: 8 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -578.113497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.113497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.412828 (E_RNA) where: Base-Base interactions energy: -420.879 where: short stacking energy: -159.690 Base-Backbone interact. energy: -0.002 local terms energy: -158.367562 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -51.188 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -581.710532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.710532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.332259 (E_RNA) where: Base-Base interactions energy: -423.941 where: short stacking energy: -164.186 Base-Backbone interact. energy: -0.007 local terms energy: -158.383938 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -49.774 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: 6, replica: 9 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -560.340295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.340295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.105816 (E_RNA) where: Base-Base interactions energy: -414.448 where: short stacking energy: -162.665 Base-Backbone interact. energy: -0.017 local terms energy: -146.641247 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -48.267 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -569.835703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.835703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.258226 (E_RNA) where: Base-Base interactions energy: -414.931 where: short stacking energy: -163.277 Base-Backbone interact. energy: -0.004 local terms energy: -155.323508 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -51.022 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -500.979306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.979306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.478102 (E_RNA) where: Base-Base interactions energy: -369.895 where: short stacking energy: -140.462 Base-Backbone interact. energy: 0.684 local terms energy: -135.267378 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -40.372 Dist. restrs. and SS energy: 3.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -491.560923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.560923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.601713 (E_RNA) where: Base-Base interactions energy: -362.843 where: short stacking energy: -133.006 Base-Backbone interact. energy: -0.194 local terms energy: -135.564398 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -37.766 Dist. restrs. and SS energy: 7.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -485.421052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.421052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.417710 (E_RNA) where: Base-Base interactions energy: -367.324 where: short stacking energy: -129.266 Base-Backbone interact. energy: -0.571 local terms energy: -122.523289 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -39.377 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: 1, replica: 7 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -598.864800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.864800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.084282 (E_RNA) where: Base-Base interactions energy: -436.499 where: short stacking energy: -171.661 Base-Backbone interact. energy: -0.123 local terms energy: -162.462121 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -603.588148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.588148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.660411 (E_RNA) where: Base-Base interactions energy: -442.091 where: short stacking energy: -169.419 Base-Backbone interact. energy: -0.003 local terms energy: -161.566796 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -51.846 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: 276 Temperature: 1.000000 Total energy: -590.522245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.522245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.880273 (E_RNA) where: Base-Base interactions energy: -432.857 where: short stacking energy: -165.496 Base-Backbone interact. energy: -0.001 local terms energy: -158.022309 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -574.552456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.552456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.123710 (E_RNA) where: Base-Base interactions energy: -421.035 where: short stacking energy: -160.648 Base-Backbone interact. energy: -0.014 local terms energy: -154.074540 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -583.242419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.242419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.455064 (E_RNA) where: Base-Base interactions energy: -423.097 where: short stacking energy: -160.947 Base-Backbone interact. energy: -0.004 local terms energy: -160.354036 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -546.028057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.028057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.743468 (E_RNA) where: Base-Base interactions energy: -401.591 where: short stacking energy: -151.083 Base-Backbone interact. energy: -0.021 local terms energy: -145.413338 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -42.768 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -565.182992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.182992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.558030 (E_RNA) where: Base-Base interactions energy: -420.181 where: short stacking energy: -159.637 Base-Backbone interact. energy: -0.006 local terms energy: -145.371136 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -50.118 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: 8, replica: 6 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -504.847077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.847077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.502826 (E_RNA) where: Base-Base interactions energy: -381.087 where: short stacking energy: -133.135 Base-Backbone interact. energy: -0.591 local terms energy: -123.824454 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -38.693 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -497.032101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.032101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.116389 (E_RNA) where: Base-Base interactions energy: -370.537 where: short stacking energy: -133.814 Base-Backbone interact. energy: -0.546 local terms energy: -128.033626 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -13.522 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -39.733 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -462.578208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.578208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.463102 (E_RNA) where: Base-Base interactions energy: -346.157 where: short stacking energy: -124.612 Base-Backbone interact. energy: -0.586 local terms energy: -118.720249 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -32.298 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -600.302502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.302502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.526888 (E_RNA) where: Base-Base interactions energy: -431.572 where: short stacking energy: -170.930 Base-Backbone interact. energy: -0.002 local terms energy: -168.952971 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -51.616 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -589.945433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.945433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.257987 (E_RNA) where: Base-Base interactions energy: -438.662 where: short stacking energy: -163.577 Base-Backbone interact. energy: -0.001 local terms energy: -151.594750 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -49.844 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: 3, replica: 1 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -579.942388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.942388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.201594 (E_RNA) where: Base-Base interactions energy: -439.017 where: short stacking energy: -169.416 Base-Backbone interact. energy: -0.013 local terms energy: -141.171873 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -48.754 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: 10 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -591.116477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.116477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.581516 (E_RNA) where: Base-Base interactions energy: -426.415 where: short stacking energy: -162.693 Base-Backbone interact. energy: -0.123 local terms energy: -165.043249 where: bonds (distance) C4'-P energy: -31.177 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -35.242 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -51.894 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -565.918716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.918716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.145712 (E_RNA) where: Base-Base interactions energy: -421.588 where: short stacking energy: -161.792 Base-Backbone interact. energy: -0.004 local terms energy: -144.553705 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -46.855 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: 4 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -559.620920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.620920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.183992 (E_RNA) where: Base-Base interactions energy: -418.393 where: short stacking energy: -166.604 Base-Backbone interact. energy: -0.004 local terms energy: -141.786590 where: bonds (distance) C4'-P energy: -8.611 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -545.764196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.764196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.990856 (E_RNA) where: Base-Base interactions energy: -401.765 where: short stacking energy: -149.563 Base-Backbone interact. energy: -0.026 local terms energy: -144.200250 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -44.037 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: 8, replica: 5 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -489.217949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.217949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.108865 (E_RNA) where: Base-Base interactions energy: -364.672 where: short stacking energy: -131.674 Base-Backbone interact. energy: 0.436 local terms energy: -127.873058 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -35.437 Dist. restrs. and SS energy: 2.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -502.332545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.332545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.241123 (E_RNA) where: Base-Base interactions energy: -373.438 where: short stacking energy: -142.293 Base-Backbone interact. energy: -0.355 local terms energy: -132.448096 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -36.032 Dist. restrs. and SS energy: 3.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -453.358279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.358279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.628240 (E_RNA) where: Base-Base interactions energy: -339.009 where: short stacking energy: -132.550 Base-Backbone interact. energy: 0.999 local terms energy: -123.618464 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: -36.852 Dist. restrs. and SS energy: 8.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -600.484382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.484382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.707304 (E_RNA) where: Base-Base interactions energy: -442.728 where: short stacking energy: -174.516 Base-Backbone interact. energy: -0.241 local terms energy: -157.738800 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -47.200 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -599.803011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.803011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.073836 (E_RNA) where: Base-Base interactions energy: -442.829 where: short stacking energy: -172.007 Base-Backbone interact. energy: -0.003 local terms energy: -157.242082 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -50.960 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -590.420199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.420199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.647058 (E_RNA) where: Base-Base interactions energy: -424.907 where: short stacking energy: -169.095 Base-Backbone interact. energy: -0.001 local terms energy: -166.394202 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -32.185 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -580.388823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.388823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.753984 (E_RNA) where: Base-Base interactions energy: -436.673 where: short stacking energy: -164.283 Base-Backbone interact. energy: -0.083 local terms energy: -143.998765 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -51.176 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: 4 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -564.595754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.595754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.028022 (E_RNA) where: Base-Base interactions energy: -410.863 where: short stacking energy: -159.430 Base-Backbone interact. energy: -0.245 local terms energy: -153.920938 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -48.061 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: 278 Temperature: 1.150000 Total energy: -559.939132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.939132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.233286 (E_RNA) where: Base-Base interactions energy: -418.584 where: short stacking energy: -153.863 Base-Backbone interact. energy: -0.010 local terms energy: -141.639313 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -47.665 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -548.849355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.849355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.053108 (E_RNA) where: Base-Base interactions energy: -412.226 where: short stacking energy: -156.023 Base-Backbone interact. energy: -0.301 local terms energy: -137.890196 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -45.362 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.363 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -497.875030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.875030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.353375 (E_RNA) where: Base-Base interactions energy: -377.472 where: short stacking energy: -135.356 Base-Backbone interact. energy: 0.448 local terms energy: -125.328866 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -36.893 Dist. restrs. and SS energy: 4.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -471.728473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.728473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.121303 (E_RNA) where: Base-Base interactions energy: -352.812 where: short stacking energy: -128.070 Base-Backbone interact. energy: 0.127 local terms energy: -123.435998 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -21.021 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -37.061 Dist. restrs. and SS energy: 4.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -477.832165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.832165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.635117 (E_RNA) where: Base-Base interactions energy: -366.750 where: short stacking energy: -130.818 Base-Backbone interact. energy: -0.952 local terms energy: -110.933005 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -36.198 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: 1, replica: 2 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -604.106093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.106093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.189056 (E_RNA) where: Base-Base interactions energy: -438.685 where: short stacking energy: -170.932 Base-Backbone interact. energy: -0.003 local terms energy: -165.500858 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -52.290 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -590.090233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.090233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.493308 (E_RNA) where: Base-Base interactions energy: -435.006 where: short stacking energy: -169.804 Base-Backbone interact. energy: -0.007 local terms energy: -155.480610 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -48.326 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -585.370031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.370031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.499859 (E_RNA) where: Base-Base interactions energy: -434.944 where: short stacking energy: -167.619 Base-Backbone interact. energy: -0.011 local terms energy: -150.544216 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -48.571 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: 4 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -581.926381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.926381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.174684 (E_RNA) where: Base-Base interactions energy: -423.465 where: short stacking energy: -168.488 Base-Backbone interact. energy: -0.001 local terms energy: -158.708793 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -48.565 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: 1 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -573.587943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.587943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.032966 (E_RNA) where: Base-Base interactions energy: -428.583 where: short stacking energy: -167.582 Base-Backbone interact. energy: 0.668 local terms energy: -146.117754 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -48.652 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: 9 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -551.251759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.251759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.790831 (E_RNA) where: Base-Base interactions energy: -395.748 where: short stacking energy: -143.845 Base-Backbone interact. energy: -0.007 local terms energy: -156.263062 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -33.368 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -46.254 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -569.122994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.122994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.206540 (E_RNA) where: Base-Base interactions energy: -421.575 where: short stacking energy: -158.994 Base-Backbone interact. energy: -0.052 local terms energy: -147.579516 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -51.807 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -515.831399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.831399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.988485 (E_RNA) where: Base-Base interactions energy: -384.760 where: short stacking energy: -139.303 Base-Backbone interact. energy: 3.930 local terms energy: -137.158133 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -39.892 Dist. restrs. and SS energy: 2.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -468.468781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.468781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.792086 (E_RNA) where: Base-Base interactions energy: -337.430 where: short stacking energy: -118.529 Base-Backbone interact. energy: 1.214 local terms energy: -137.576499 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -36.908 Dist. restrs. and SS energy: 5.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -507.376123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.376123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.675309 (E_RNA) where: Base-Base interactions energy: -367.077 where: short stacking energy: -136.180 Base-Backbone interact. energy: 0.295 local terms energy: -141.892957 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -41.169 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: 2 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -599.853159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.853159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.023908 (E_RNA) where: Base-Base interactions energy: -440.373 where: short stacking energy: -167.950 Base-Backbone interact. energy: -0.002 local terms energy: -159.648920 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -52.831 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: 10 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -592.877021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.877021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.038158 (E_RNA) where: Base-Base interactions energy: -432.367 where: short stacking energy: -163.273 Base-Backbone interact. energy: -0.001 local terms energy: -160.670077 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -50.910 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -587.559804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.559804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.814072 (E_RNA) where: Base-Base interactions energy: -423.596 where: short stacking energy: -164.403 Base-Backbone interact. energy: -0.001 local terms energy: -164.216639 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -571.212850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.212850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.450403 (E_RNA) where: Base-Base interactions energy: -422.384 where: short stacking energy: -160.889 Base-Backbone interact. energy: -0.002 local terms energy: -149.064505 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -47.272 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: 1 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -577.715289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.715289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.053986 (E_RNA) where: Base-Base interactions energy: -418.001 where: short stacking energy: -166.056 Base-Backbone interact. energy: 1.125 local terms energy: -162.178221 where: bonds (distance) C4'-P energy: -30.938 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -552.744220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.744220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.609647 (E_RNA) where: Base-Base interactions energy: -403.694 where: short stacking energy: -150.222 Base-Backbone interact. energy: -0.004 local terms energy: -150.749510 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -47.098 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -492.644265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.644265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.145455 (E_RNA) where: Base-Base interactions energy: -361.761 where: short stacking energy: -129.343 Base-Backbone interact. energy: -1.063 local terms energy: -133.321349 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -38.179 Dist. restrs. and SS energy: 3.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -568.558879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.558879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.949129 (E_RNA) where: Base-Base interactions energy: -411.364 where: short stacking energy: -156.626 Base-Backbone interact. energy: 1.547 local terms energy: -159.253694 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -47.512 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -492.899179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.899179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.805701 (E_RNA) where: Base-Base interactions energy: -365.988 where: short stacking energy: -128.959 Base-Backbone interact. energy: -0.640 local terms energy: -127.178469 where: bonds (distance) C4'-P energy: -12.527 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -38.976 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -459.992586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.992586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.251284 (E_RNA) where: Base-Base interactions energy: -342.094 where: short stacking energy: -119.981 Base-Backbone interact. energy: -0.286 local terms energy: -123.870852 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -34.347 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: 1, replica: 2 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -598.095370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.095370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.456849 (E_RNA) where: Base-Base interactions energy: -431.374 where: short stacking energy: -165.800 Base-Backbone interact. energy: -0.041 local terms energy: -167.041582 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -50.748 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: 10 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -592.264526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.264526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.358450 (E_RNA) where: Base-Base interactions energy: -431.765 where: short stacking energy: -169.298 Base-Backbone interact. energy: -0.001 local terms energy: -160.849697 where: bonds (distance) C4'-P energy: -30.814 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -588.679086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.679086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.109637 (E_RNA) where: Base-Base interactions energy: -437.094 where: short stacking energy: -170.522 Base-Backbone interact. energy: -0.000 local terms energy: -152.015266 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -48.535 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: 1 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -583.134467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.134467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.284201 (E_RNA) where: Base-Base interactions energy: -424.561 where: short stacking energy: -162.021 Base-Backbone interact. energy: -0.039 local terms energy: -158.684550 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -566.196810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.196810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.322076 (E_RNA) where: Base-Base interactions energy: -415.117 where: short stacking energy: -158.317 Base-Backbone interact. energy: -0.042 local terms energy: -151.162700 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -48.215 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: 9 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -540.378153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.378153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.744243 (E_RNA) where: Base-Base interactions energy: -398.406 where: short stacking energy: -149.282 Base-Backbone interact. energy: -0.008 local terms energy: -142.330747 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -43.365 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -510.984521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.984521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.004904 (E_RNA) where: Base-Base interactions energy: -395.619 where: short stacking energy: -143.244 Base-Backbone interact. energy: -0.514 local terms energy: -118.872188 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -12.135 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -34.652 Dist. restrs. and SS energy: 4.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -548.023409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.023409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.909786 (E_RNA) where: Base-Base interactions energy: -402.969 where: short stacking energy: -159.656 Base-Backbone interact. energy: 5.491 local terms energy: -151.568726 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -480.049078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.049078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.508754 (E_RNA) where: Base-Base interactions energy: -361.577 where: short stacking energy: -130.038 Base-Backbone interact. energy: 0.405 local terms energy: -121.336954 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -37.333 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -439.756283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.756283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.980484 (E_RNA) where: Base-Base interactions energy: -334.602 where: short stacking energy: -119.945 Base-Backbone interact. energy: -0.049 local terms energy: -112.328860 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -32.306 Dist. restrs. and SS energy: 7.224 (S_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: 282 Temperature: 0.900000 Total energy: -596.720650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.720650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.749515 (E_RNA) where: Base-Base interactions energy: -433.927 where: short stacking energy: -170.447 Base-Backbone interact. energy: -0.004 local terms energy: -162.818651 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -597.695061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.695061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.783463 (E_RNA) where: Base-Base interactions energy: -439.526 where: short stacking energy: -171.176 Base-Backbone interact. energy: -0.001 local terms energy: -158.256610 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -588.372531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.372531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.816508 (E_RNA) where: Base-Base interactions energy: -436.614 where: short stacking energy: -170.384 Base-Backbone interact. energy: -0.297 local terms energy: -151.905998 where: bonds (distance) C4'-P energy: -15.953 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -52.730 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: 4, replica: 1 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -575.473178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.473178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.556246 (E_RNA) where: Base-Base interactions energy: -423.980 where: short stacking energy: -161.143 Base-Backbone interact. energy: -0.005 local terms energy: -152.570751 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -541.961183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.961183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.339813 (E_RNA) where: Base-Base interactions energy: -407.470 where: short stacking energy: -155.113 Base-Backbone interact. energy: -0.022 local terms energy: -137.848172 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -16.654 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -44.416 Dist. restrs. and SS energy: 3.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -551.930686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.930686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.069316 (E_RNA) where: Base-Base interactions energy: -408.369 where: short stacking energy: -164.026 Base-Backbone interact. energy: -0.001 local terms energy: -144.906802 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -48.095 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -549.808804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.808804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.278558 (E_RNA) where: Base-Base interactions energy: -406.327 where: short stacking energy: -156.380 Base-Backbone interact. energy: 0.543 local terms energy: -145.495916 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -11.066 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.001 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -492.082093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.082093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.310580 (E_RNA) where: Base-Base interactions energy: -362.930 where: short stacking energy: -133.195 Base-Backbone interact. energy: -0.084 local terms energy: -130.297326 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -39.027 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -437.787867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.787867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.994310 (E_RNA) where: Base-Base interactions energy: -329.435 where: short stacking energy: -123.703 Base-Backbone interact. energy: -0.273 local terms energy: -113.287107 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -31.125 Dist. restrs. and SS energy: 5.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -471.323793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.323793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.274369 (E_RNA) where: Base-Base interactions energy: -356.265 where: short stacking energy: -131.031 Base-Backbone interact. energy: 2.072 local terms energy: -123.081229 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -35.977 Dist. restrs. and SS energy: 5.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -596.063687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.063687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.225625 (E_RNA) where: Base-Base interactions energy: -439.759 where: short stacking energy: -170.538 Base-Backbone interact. energy: -0.042 local terms energy: -156.424516 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -604.220245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.220245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.395784 (E_RNA) where: Base-Base interactions energy: -435.672 where: short stacking energy: -167.219 Base-Backbone interact. energy: -0.000 local terms energy: -168.723656 where: bonds (distance) C4'-P energy: -32.125 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -28.147 tors. eta vs tors. theta energy: -49.896 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: 4 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -590.391950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.391950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.693712 (E_RNA) where: Base-Base interactions energy: -437.584 where: short stacking energy: -171.182 Base-Backbone interact. energy: -0.002 local terms energy: -153.107615 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -48.504 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: 1 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -588.765852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.765852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.637771 (E_RNA) where: Base-Base interactions energy: -422.986 where: short stacking energy: -165.408 Base-Backbone interact. energy: -0.001 local terms energy: -166.651001 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -47.718 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: 5, replica: 9 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -544.602524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.602524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.816534 (E_RNA) where: Base-Base interactions energy: -407.606 where: short stacking energy: -158.125 Base-Backbone interact. energy: -0.015 local terms energy: -137.195950 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -44.571 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -549.021761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.021761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.571532 (E_RNA) where: Base-Base interactions energy: -401.200 where: short stacking energy: -152.282 Base-Backbone interact. energy: -0.575 local terms energy: -147.796918 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -45.906 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: 8 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -545.416964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.416964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.761558 (E_RNA) where: Base-Base interactions energy: -396.746 where: short stacking energy: -152.367 Base-Backbone interact. energy: -0.015 local terms energy: -149.557705 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -47.689 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -487.956820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.956820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.643294 (E_RNA) where: Base-Base interactions energy: -375.469 where: short stacking energy: -136.448 Base-Backbone interact. energy: -0.780 local terms energy: -114.394655 where: bonds (distance) C4'-P energy: -14.522 bonds (distance) P-C4' energy: -14.508 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -37.401 Dist. restrs. and SS energy: 2.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -453.953874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.953874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.485972 (E_RNA) where: Base-Base interactions energy: -338.691 where: short stacking energy: -117.575 Base-Backbone interact. energy: -0.104 local terms energy: -119.690384 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -32.941 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: 10, replica: 6 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -458.227913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.227913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.446535 (E_RNA) where: Base-Base interactions energy: -346.942 where: short stacking energy: -118.132 Base-Backbone interact. energy: -0.325 local terms energy: -115.178984 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -29.807 Dist. restrs. and SS energy: 4.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -591.900977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.900977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.206805 (E_RNA) where: Base-Base interactions energy: -431.480 where: short stacking energy: -165.901 Base-Backbone interact. energy: -0.001 local terms energy: -160.726369 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -48.436 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: 10 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -587.152662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.152662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.482931 (E_RNA) where: Base-Base interactions energy: -441.627 where: short stacking energy: -169.154 Base-Backbone interact. energy: -0.003 local terms energy: -145.852404 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -48.707 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -591.672264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.672264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.021832 (E_RNA) where: Base-Base interactions energy: -428.938 where: short stacking energy: -164.023 Base-Backbone interact. energy: -0.001 local terms energy: -163.083024 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -50.908 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: 4 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -581.344679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.344679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.905997 (E_RNA) where: Base-Base interactions energy: -424.561 where: short stacking energy: -161.491 Base-Backbone interact. energy: -0.002 local terms energy: -157.342817 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -563.520181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.520181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.058177 (E_RNA) where: Base-Base interactions energy: -422.052 where: short stacking energy: -160.670 Base-Backbone interact. energy: -0.044 local terms energy: -141.962101 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -45.451 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -544.333287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.333287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.787669 (E_RNA) where: Base-Base interactions energy: -410.523 where: short stacking energy: -155.040 Base-Backbone interact. energy: -0.010 local terms energy: -134.424271 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -22.107 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -44.779 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -552.577879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.577879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.075615 (E_RNA) where: Base-Base interactions energy: -405.235 where: short stacking energy: -154.673 Base-Backbone interact. energy: -0.007 local terms energy: -147.833909 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -47.826 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: 284 Temperature: 1.250000 Total energy: -499.554002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.554002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.632801 (E_RNA) where: Base-Base interactions energy: -376.896 where: short stacking energy: -144.410 Base-Backbone interact. energy: -1.040 local terms energy: -126.697196 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -37.735 Dist. restrs. and SS energy: 5.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -482.302436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.302436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.132743 (E_RNA) where: Base-Base interactions energy: -356.133 where: short stacking energy: -128.429 Base-Backbone interact. energy: -0.731 local terms energy: -130.268725 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -35.506 Dist. restrs. and SS energy: 4.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -472.122650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.122650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.139558 (E_RNA) where: Base-Base interactions energy: -347.872 where: short stacking energy: -122.751 Base-Backbone interact. energy: -0.426 local terms energy: -125.841577 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -35.049 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -599.860956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.860956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.128233 (E_RNA) where: Base-Base interactions energy: -440.330 where: short stacking energy: -169.023 Base-Backbone interact. energy: -0.001 local terms energy: -159.798053 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -48.639 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -588.415251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.415251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.618262 (E_RNA) where: Base-Base interactions energy: -433.763 where: short stacking energy: -163.321 Base-Backbone interact. energy: -0.012 local terms energy: -155.139145 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -589.217697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.217697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.412411 (E_RNA) where: Base-Base interactions energy: -427.112 where: short stacking energy: -164.781 Base-Backbone interact. energy: -0.002 local terms energy: -162.298130 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -51.109 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: 4 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -582.101297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.101297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.411521 (E_RNA) where: Base-Base interactions energy: -430.143 where: short stacking energy: -167.953 Base-Backbone interact. energy: -0.332 local terms energy: -151.936603 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -49.447 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: 7 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -563.155963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.155963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.241097 (E_RNA) where: Base-Base interactions energy: -411.523 where: short stacking energy: -156.796 Base-Backbone interact. energy: -0.000 local terms energy: -151.717612 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -48.478 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -546.272481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.272481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.619053 (E_RNA) where: Base-Base interactions energy: -404.455 where: short stacking energy: -156.486 Base-Backbone interact. energy: -0.010 local terms energy: -142.154576 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -548.371267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.371267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.027690 (E_RNA) where: Base-Base interactions energy: -413.739 where: short stacking energy: -159.246 Base-Backbone interact. energy: -0.024 local terms energy: -135.749266 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -22.024 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -46.975 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -526.403199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.403199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.267740 (E_RNA) where: Base-Base interactions energy: -386.888 where: short stacking energy: -148.826 Base-Backbone interact. energy: -0.002 local terms energy: -140.377799 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -27.474 tors. eta vs tors. theta energy: -47.880 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -481.151318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.151318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.899188 (E_RNA) where: Base-Base interactions energy: -360.803 where: short stacking energy: -131.538 Base-Backbone interact. energy: -0.783 local terms energy: -121.312678 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -37.399 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -477.696098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.696098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.176078 (E_RNA) where: Base-Base interactions energy: -363.523 where: short stacking energy: -132.069 Base-Backbone interact. energy: 4.246 local terms energy: -126.899702 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -37.504 Dist. restrs. and SS energy: 8.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -601.056611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.056611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.298843 (E_RNA) where: Base-Base interactions energy: -436.835 where: short stacking energy: -167.517 Base-Backbone interact. energy: -0.006 local terms energy: -164.457842 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -33.831 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -48.807 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: 286 Temperature: 0.950000 Total energy: -597.307988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.307988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.538207 (E_RNA) where: Base-Base interactions energy: -435.406 where: short stacking energy: -173.657 Base-Backbone interact. energy: -0.042 local terms energy: -162.090296 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -583.547193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.547193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.851127 (E_RNA) where: Base-Base interactions energy: -424.302 where: short stacking energy: -163.890 Base-Backbone interact. energy: -0.044 local terms energy: -159.505003 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -46.060 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: 4 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -595.145610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.145610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.996516 (E_RNA) where: Base-Base interactions energy: -431.276 where: short stacking energy: -172.323 Base-Backbone interact. energy: -0.166 local terms energy: -164.554164 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -32.757 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -566.391238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.391238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.987452 (E_RNA) where: Base-Base interactions energy: -414.863 where: short stacking energy: -161.806 Base-Backbone interact. energy: -0.002 local terms energy: -152.122458 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -48.955 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: 9 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -549.321580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.321580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.050034 (E_RNA) where: Base-Base interactions energy: -411.620 where: short stacking energy: -161.475 Base-Backbone interact. energy: 0.368 local terms energy: -138.798480 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -50.270 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: 7, replica: 3 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -561.587025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.587025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.987165 (E_RNA) where: Base-Base interactions energy: -422.260 where: short stacking energy: -159.161 Base-Backbone interact. energy: -0.016 local terms energy: -139.711039 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -46.258 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -546.548768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.548768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.463458 (E_RNA) where: Base-Base interactions energy: -404.543 where: short stacking energy: -160.448 Base-Backbone interact. energy: -0.151 local terms energy: -142.806712 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -472.941127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.941127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.136984 (E_RNA) where: Base-Base interactions energy: -352.563 where: short stacking energy: -127.037 Base-Backbone interact. energy: 0.119 local terms energy: -124.693065 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -35.013 Dist. restrs. and SS energy: 4.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -454.607953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.607953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.064304 (E_RNA) where: Base-Base interactions energy: -337.908 where: short stacking energy: -118.987 Base-Backbone interact. energy: -2.203 local terms energy: -118.952990 where: bonds (distance) C4'-P energy: -14.405 bonds (distance) P-C4' energy: -18.296 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -40.724 Dist. restrs. and SS energy: 4.456 (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: 1 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -593.215479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.215479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.556457 (E_RNA) where: Base-Base interactions energy: -442.572 where: short stacking energy: -174.075 Base-Backbone interact. energy: -0.002 local terms energy: -151.069674 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -47.495 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -590.984885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.984885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.718638 (E_RNA) where: Base-Base interactions energy: -431.230 where: short stacking energy: -163.116 Base-Backbone interact. energy: -0.002 local terms energy: -160.486147 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -50.690 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: 3, replica: 10 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -586.480316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.480316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.849742 (E_RNA) where: Base-Base interactions energy: -427.095 where: short stacking energy: -164.393 Base-Backbone interact. energy: -0.002 local terms energy: -159.752264 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -52.744 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -584.084092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.084092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.398019 (E_RNA) where: Base-Base interactions energy: -423.001 where: short stacking energy: -157.759 Base-Backbone interact. energy: -0.212 local terms energy: -161.185601 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -49.946 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -577.594888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.594888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.144393 (E_RNA) where: Base-Base interactions energy: -417.422 where: short stacking energy: -156.856 Base-Backbone interact. energy: -0.001 local terms energy: -160.721384 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -49.661 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: 3 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -563.139016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.139016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.067365 (E_RNA) where: Base-Base interactions energy: -416.149 where: short stacking energy: -160.681 Base-Backbone interact. energy: -0.002 local terms energy: -147.917337 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -51.437 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: 9 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -552.081088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.081088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.260864 (E_RNA) where: Base-Base interactions energy: -408.030 where: short stacking energy: -154.931 Base-Backbone interact. energy: -0.112 local terms energy: -144.118873 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -48.247 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -545.984600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.984600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.226349 (E_RNA) where: Base-Base interactions energy: -408.916 where: short stacking energy: -152.738 Base-Backbone interact. energy: -0.294 local terms energy: -137.017162 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -463.099622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.099622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.975918 (E_RNA) where: Base-Base interactions energy: -343.692 where: short stacking energy: -127.196 Base-Backbone interact. energy: -0.806 local terms energy: -121.477390 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -32.194 Dist. restrs. and SS energy: 2.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -449.209274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.209274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.442180 (E_RNA) where: Base-Base interactions energy: -334.442 where: short stacking energy: -118.261 Base-Backbone interact. energy: -0.789 local terms energy: -121.210942 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -34.001 Dist. restrs. and SS energy: 7.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -599.954646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.954646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.177171 (E_RNA) where: Base-Base interactions energy: -435.360 where: short stacking energy: -167.959 Base-Backbone interact. energy: -0.156 local terms energy: -164.661368 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -51.141 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -588.598609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.598609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.090088 (E_RNA) where: Base-Base interactions energy: -427.280 where: short stacking energy: -162.705 Base-Backbone interact. energy: -0.001 local terms energy: -163.380731 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -51.097 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.572 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -588.038791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.038791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.288537 (E_RNA) where: Base-Base interactions energy: -433.676 where: short stacking energy: -170.142 Base-Backbone interact. energy: -0.041 local terms energy: -154.571798 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -50.416 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: 10 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -583.499812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.499812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.073827 (E_RNA) where: Base-Base interactions energy: -421.828 where: short stacking energy: -161.166 Base-Backbone interact. energy: -0.617 local terms energy: -161.628108 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -51.406 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: 3 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -556.400621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.400621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.783186 (E_RNA) where: Base-Base interactions energy: -413.464 where: short stacking energy: -158.319 Base-Backbone interact. energy: -0.165 local terms energy: -143.154262 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -46.118 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -566.453246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.453246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.207571 (E_RNA) where: Base-Base interactions energy: -407.532 where: short stacking energy: -157.656 Base-Backbone interact. energy: -0.151 local terms energy: -159.524422 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -48.086 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -547.120550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.120550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.337284 (E_RNA) where: Base-Base interactions energy: -408.379 where: short stacking energy: -152.184 Base-Backbone interact. energy: 1.828 local terms energy: -140.786266 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -48.275 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: 8, replica: 8 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -548.394035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.394035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.710426 (E_RNA) where: Base-Base interactions energy: -401.769 where: short stacking energy: -148.522 Base-Backbone interact. energy: -0.021 local terms energy: -146.920178 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -48.104 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: 9, replica: 6 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -472.096108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.096108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.652880 (E_RNA) where: Base-Base interactions energy: -358.307 where: short stacking energy: -127.879 Base-Backbone interact. energy: 0.904 local terms energy: -118.449527 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -33.686 Dist. restrs. and SS energy: 3.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -484.991941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.991941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.435813 (E_RNA) where: Base-Base interactions energy: -365.156 where: short stacking energy: -130.899 Base-Backbone interact. energy: -0.493 local terms energy: -123.120142 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -35.345 Dist. restrs. and SS energy: 3.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -603.188228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.188228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.399605 (E_RNA) where: Base-Base interactions energy: -439.430 where: short stacking energy: -170.936 Base-Backbone interact. energy: -0.289 local terms energy: -163.681045 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -50.200 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: 1 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -595.587084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.587084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.874163 (E_RNA) where: Base-Base interactions energy: -428.969 where: short stacking energy: -163.764 Base-Backbone interact. energy: -0.128 local terms energy: -166.777913 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -29.525 tors. eta vs tors. theta energy: -48.212 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -589.709125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.709125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.011575 (E_RNA) where: Base-Base interactions energy: -427.489 where: short stacking energy: -165.956 Base-Backbone interact. energy: -0.576 local terms energy: -161.946893 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -50.497 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -585.936045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.936045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.097110 (E_RNA) where: Base-Base interactions energy: -424.368 where: short stacking energy: -160.438 Base-Backbone interact. energy: -0.692 local terms energy: -161.037731 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -575.962515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.962515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.392079 (E_RNA) where: Base-Base interactions energy: -425.438 where: short stacking energy: -161.934 Base-Backbone interact. energy: -0.001 local terms energy: -150.952806 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -46.883 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -570.912477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.912477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.060226 (E_RNA) where: Base-Base interactions energy: -417.386 where: short stacking energy: -160.714 Base-Backbone interact. energy: -0.192 local terms energy: -153.482233 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -52.223 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -548.420453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.420453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.771970 (E_RNA) where: Base-Base interactions energy: -411.652 where: short stacking energy: -161.104 Base-Backbone interact. energy: -0.052 local terms energy: -137.067150 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -560.010397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.010397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.761457 (E_RNA) where: Base-Base interactions energy: -404.669 where: short stacking energy: -153.090 Base-Backbone interact. energy: -0.299 local terms energy: -155.793994 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -32.767 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -50.008 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: 9, replica: 6 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -500.128262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.128262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.495519 (E_RNA) where: Base-Base interactions energy: -372.278 where: short stacking energy: -135.918 Base-Backbone interact. energy: 0.826 local terms energy: -131.042640 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -38.040 Dist. restrs. and SS energy: 2.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -470.220841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.220841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.811955 (E_RNA) where: Base-Base interactions energy: -352.456 where: short stacking energy: -125.990 Base-Backbone interact. energy: -1.165 local terms energy: -120.190396 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -22.416 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -37.616 Dist. restrs. and SS energy: 3.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -603.185706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.185706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.324441 (E_RNA) where: Base-Base interactions energy: -437.762 where: short stacking energy: -171.239 Base-Backbone interact. energy: -0.412 local terms energy: -165.149758 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -49.429 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: 1 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -594.648229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.648229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.834770 (E_RNA) where: Base-Base interactions energy: -435.373 where: short stacking energy: -165.335 Base-Backbone interact. energy: -0.001 local terms energy: -159.461278 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -581.834437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.834437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.852968 (E_RNA) where: Base-Base interactions energy: -420.838 where: short stacking energy: -162.236 Base-Backbone interact. energy: -0.157 local terms energy: -160.858575 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -574.688544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.688544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.010276 (E_RNA) where: Base-Base interactions energy: -425.519 where: short stacking energy: -157.553 Base-Backbone interact. energy: -0.239 local terms energy: -149.252263 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -576.135652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.135652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.247729 (E_RNA) where: Base-Base interactions energy: -431.620 where: short stacking energy: -165.778 Base-Backbone interact. energy: -0.001 local terms energy: -144.626132 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -572.012208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.012208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.577777 (E_RNA) where: Base-Base interactions energy: -413.560 where: short stacking energy: -158.744 Base-Backbone interact. energy: -0.122 local terms energy: -158.895183 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -48.545 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: 7, replica: 8 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -552.136785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.136785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.685130 (E_RNA) where: Base-Base interactions energy: -408.337 where: short stacking energy: -157.639 Base-Backbone interact. energy: -0.002 local terms energy: -145.372077 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -46.953 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -548.709588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.709588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.199308 (E_RNA) where: Base-Base interactions energy: -401.546 where: short stacking energy: -150.566 Base-Backbone interact. energy: -0.372 local terms energy: -147.281639 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -44.637 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -501.270548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.270548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.412011 (E_RNA) where: Base-Base interactions energy: -369.834 where: short stacking energy: -139.047 Base-Backbone interact. energy: -0.872 local terms energy: -133.706334 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -42.338 Dist. restrs. and SS energy: 3.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -478.214404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.214404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.206561 (E_RNA) where: Base-Base interactions energy: -366.558 where: short stacking energy: -138.054 Base-Backbone interact. energy: -0.692 local terms energy: -115.956388 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -11.974 flat angles C4'-P-C4' energy: -19.310 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -39.296 Dist. restrs. and SS energy: 4.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -594.576216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.576216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.786717 (E_RNA) where: Base-Base interactions energy: -434.607 where: short stacking energy: -165.147 Base-Backbone interact. energy: -0.001 local terms energy: -160.179492 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -49.199 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: 10 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -599.059735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.059735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.478504 (E_RNA) where: Base-Base interactions energy: -428.011 where: short stacking energy: -168.469 Base-Backbone interact. energy: -0.000 local terms energy: -171.466822 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -29.510 tors. eta vs tors. theta energy: -51.105 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: 1 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -575.646811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.646811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.106172 (E_RNA) where: Base-Base interactions energy: -432.866 where: short stacking energy: -169.771 Base-Backbone interact. energy: -0.001 local terms energy: -143.239935 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -578.975167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.975167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.267377 (E_RNA) where: Base-Base interactions energy: -418.451 where: short stacking energy: -164.826 Base-Backbone interact. energy: -0.000 local terms energy: -160.815893 where: bonds (distance) C4'-P energy: -32.035 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -47.363 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -570.444257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.444257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.607629 (E_RNA) where: Base-Base interactions energy: -432.980 where: short stacking energy: -168.085 Base-Backbone interact. energy: -0.007 local terms energy: -137.620316 where: bonds (distance) C4'-P energy: -18.755 bonds (distance) P-C4' energy: -15.989 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -49.123 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: 291 Temperature: 1.150000 Total energy: -560.995988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.995988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.328185 (E_RNA) where: Base-Base interactions energy: -411.814 where: short stacking energy: -151.962 Base-Backbone interact. energy: -0.005 local terms energy: -150.503352 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -556.093023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.093023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.902707 (E_RNA) where: Base-Base interactions energy: -414.269 where: short stacking energy: -160.272 Base-Backbone interact. energy: -0.634 local terms energy: -141.998759 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -46.467 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -542.250365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.250365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.381512 (E_RNA) where: Base-Base interactions energy: -408.472 where: short stacking energy: -156.897 Base-Backbone interact. energy: -0.053 local terms energy: -133.855709 where: bonds (distance) C4'-P energy: -11.535 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -47.060 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: 6 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -483.749965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.749965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.216059 (E_RNA) where: Base-Base interactions energy: -350.362 where: short stacking energy: -131.781 Base-Backbone interact. energy: -2.622 local terms energy: -135.232549 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -38.086 Dist. restrs. and SS energy: 4.466 (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: 291 Temperature: 1.350000 Total energy: -468.686107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.686107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.861197 (E_RNA) where: Base-Base interactions energy: -348.672 where: short stacking energy: -133.518 Base-Backbone interact. energy: -0.865 local terms energy: -122.894424 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -35.207 Dist. restrs. and SS energy: 3.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -605.414755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.414755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.539868 (E_RNA) where: Base-Base interactions energy: -439.921 where: short stacking energy: -168.320 Base-Backbone interact. energy: -0.238 local terms energy: -165.380583 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -28.530 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -595.039153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.039153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.159756 (E_RNA) where: Base-Base interactions energy: -434.146 where: short stacking energy: -167.732 Base-Backbone interact. energy: -0.241 local terms energy: -160.772885 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -47.406 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: 1 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -580.958119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.958119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.210252 (E_RNA) where: Base-Base interactions energy: -426.927 where: short stacking energy: -165.933 Base-Backbone interact. energy: -0.009 local terms energy: -154.273621 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -592.264404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.264404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.383944 (E_RNA) where: Base-Base interactions energy: -430.186 where: short stacking energy: -163.543 Base-Backbone interact. energy: -0.001 local terms energy: -162.197120 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -35.709 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -570.897701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.897701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.226392 (E_RNA) where: Base-Base interactions energy: -417.628 where: short stacking energy: -163.986 Base-Backbone interact. energy: -0.042 local terms energy: -153.556209 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -555.799248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.799248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.404505 (E_RNA) where: Base-Base interactions energy: -406.996 where: short stacking energy: -156.154 Base-Backbone interact. energy: -0.004 local terms energy: -149.403968 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -47.308 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: 7, replica: 9 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -556.281995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.281995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.720623 (E_RNA) where: Base-Base interactions energy: -406.453 where: short stacking energy: -158.710 Base-Backbone interact. energy: 1.024 local terms energy: -151.291773 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -49.310 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: 8, replica: 3 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -557.776155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.776155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.870630 (E_RNA) where: Base-Base interactions energy: -409.292 where: short stacking energy: -165.581 Base-Backbone interact. energy: -0.003 local terms energy: -149.575792 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -47.672 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -483.466023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.466023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.922260 (E_RNA) where: Base-Base interactions energy: -355.752 where: short stacking energy: -133.954 Base-Backbone interact. energy: 1.998 local terms energy: -131.168450 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -37.939 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: 6 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -476.124321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.124321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.518516 (E_RNA) where: Base-Base interactions energy: -348.605 where: short stacking energy: -130.122 Base-Backbone interact. energy: 0.297 local terms energy: -131.210960 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -36.455 Dist. restrs. and SS energy: 3.394 (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: 10 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -618.066670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.066670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.266325 (E_RNA) where: Base-Base interactions energy: -447.185 where: short stacking energy: -175.049 Base-Backbone interact. energy: -0.003 local terms energy: -171.079035 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -32.386 flat angles C4'-P-C4' energy: -35.512 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -52.252 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -585.502073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.502073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.056543 (E_RNA) where: Base-Base interactions energy: -424.074 where: short stacking energy: -169.447 Base-Backbone interact. energy: -0.106 local terms energy: -161.876744 where: bonds (distance) C4'-P energy: -31.576 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -51.240 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: 3, replica: 2 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -590.719163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.719163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.955793 (E_RNA) where: Base-Base interactions energy: -433.130 where: short stacking energy: -165.705 Base-Backbone interact. energy: -0.001 local terms energy: -157.824687 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -47.997 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -588.828431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.828431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.984769 (E_RNA) where: Base-Base interactions energy: -427.918 where: short stacking energy: -167.014 Base-Backbone interact. energy: -0.002 local terms energy: -161.064614 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -572.291236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.291236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.977346 (E_RNA) where: Base-Base interactions energy: -424.930 where: short stacking energy: -160.812 Base-Backbone interact. energy: -0.003 local terms energy: -148.044500 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -50.617 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: 6, replica: 9 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -564.194880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.194880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.533971 (E_RNA) where: Base-Base interactions energy: -419.489 where: short stacking energy: -158.993 Base-Backbone interact. energy: -0.034 local terms energy: -145.010749 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -47.792 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -553.439284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.439284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.557717 (E_RNA) where: Base-Base interactions energy: -405.216 where: short stacking energy: -157.875 Base-Backbone interact. energy: -0.341 local terms energy: -148.000255 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -518.664965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.664965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.316561 (E_RNA) where: Base-Base interactions energy: -381.805 where: short stacking energy: -136.862 Base-Backbone interact. energy: 0.221 local terms energy: -137.732516 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -41.066 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -563.656806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.656806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.880929 (E_RNA) where: Base-Base interactions energy: -412.300 where: short stacking energy: -160.119 Base-Backbone interact. energy: -0.407 local terms energy: -151.174009 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -474.254309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.254309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.088929 (E_RNA) where: Base-Base interactions energy: -362.403 where: short stacking energy: -128.995 Base-Backbone interact. energy: 0.198 local terms energy: -112.975923 where: bonds (distance) C4'-P energy: -16.050 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -31.519 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -601.315498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.315498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.689257 (E_RNA) where: Base-Base interactions energy: -444.741 where: short stacking energy: -172.210 Base-Backbone interact. energy: -0.002 local terms energy: -156.946304 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -596.865033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.865033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.325206 (E_RNA) where: Base-Base interactions energy: -428.095 where: short stacking energy: -163.301 Base-Backbone interact. energy: -0.001 local terms energy: -169.230054 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -28.390 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -587.140590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.140590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.719563 (E_RNA) where: Base-Base interactions energy: -438.240 where: short stacking energy: -173.031 Base-Backbone interact. energy: -0.001 local terms energy: -149.478517 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -50.939 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -584.487291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.487291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.697777 (E_RNA) where: Base-Base interactions energy: -420.108 where: short stacking energy: -166.426 Base-Backbone interact. energy: -0.000 local terms energy: -164.589143 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -570.790661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.790661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.399231 (E_RNA) where: Base-Base interactions energy: -414.657 where: short stacking energy: -162.636 Base-Backbone interact. energy: -0.005 local terms energy: -156.737421 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -48.714 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: 4 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -559.431732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.431732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.039358 (E_RNA) where: Base-Base interactions energy: -410.633 where: short stacking energy: -159.842 Base-Backbone interact. energy: -0.042 local terms energy: -149.364257 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -46.243 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -534.554954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.554954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.199748 (E_RNA) where: Base-Base interactions energy: -391.669 where: short stacking energy: -152.273 Base-Backbone interact. energy: 1.964 local terms energy: -147.494425 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -41.736 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: 294 Temperature: 1.250000 Total energy: -537.298459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.298459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.740506 (E_RNA) where: Base-Base interactions energy: -409.465 where: short stacking energy: -156.155 Base-Backbone interact. energy: -0.005 local terms energy: -128.270724 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -45.846 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -545.756537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.756537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.998740 (E_RNA) where: Base-Base interactions energy: -403.426 where: short stacking energy: -154.776 Base-Backbone interact. energy: 1.292 local terms energy: -144.864100 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -466.647962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.647962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.609674 (E_RNA) where: Base-Base interactions energy: -349.321 where: short stacking energy: -135.089 Base-Backbone interact. energy: 0.493 local terms energy: -125.900788 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -36.338 Dist. restrs. and SS energy: 7.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -599.427882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.427882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.045830 (E_RNA) where: Base-Base interactions energy: -439.205 where: short stacking energy: -174.046 Base-Backbone interact. energy: -0.001 local terms energy: -160.839841 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -592.368766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.368766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.750132 (E_RNA) where: Base-Base interactions energy: -431.997 where: short stacking energy: -164.089 Base-Backbone interact. energy: -0.001 local terms energy: -160.751873 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -592.995654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.995654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.803743 (E_RNA) where: Base-Base interactions energy: -431.287 where: short stacking energy: -169.392 Base-Backbone interact. energy: -0.282 local terms energy: -162.234563 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -586.518963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.518963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.840429 (E_RNA) where: Base-Base interactions energy: -435.786 where: short stacking energy: -166.353 Base-Backbone interact. energy: -0.017 local terms energy: -151.067298 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -52.181 Dist. restrs. and SS energy: 0.321 (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: 9 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -576.036934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.036934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.306329 (E_RNA) where: Base-Base interactions energy: -424.553 where: short stacking energy: -160.182 Base-Backbone interact. energy: -0.158 local terms energy: -152.815614 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.221 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -567.219910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.219910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.509761 (E_RNA) where: Base-Base interactions energy: -411.944 where: short stacking energy: -157.302 Base-Backbone interact. energy: -0.011 local terms energy: -155.554833 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -51.787 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -519.934741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.934741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.306883 (E_RNA) where: Base-Base interactions energy: -383.053 where: short stacking energy: -144.317 Base-Backbone interact. energy: -1.094 local terms energy: -139.160106 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -40.320 Dist. restrs. and SS energy: 3.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -559.521645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.521645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.372025 (E_RNA) where: Base-Base interactions energy: -414.165 where: short stacking energy: -158.613 Base-Backbone interact. energy: 1.401 local terms energy: -147.607935 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -50.122 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -535.416845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.416845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.767358 (E_RNA) where: Base-Base interactions energy: -398.061 where: short stacking energy: -145.730 Base-Backbone interact. energy: -0.024 local terms energy: -138.056866 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -482.963546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.963546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.706530 (E_RNA) where: Base-Base interactions energy: -361.029 where: short stacking energy: -131.529 Base-Backbone interact. energy: -0.666 local terms energy: -122.499098 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -35.248 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -607.470772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.470772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.580705 (E_RNA) where: Base-Base interactions energy: -434.711 where: short stacking energy: -169.205 Base-Backbone interact. energy: -0.041 local terms energy: -172.828217 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -53.159 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -594.849444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.849444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.171859 (E_RNA) where: Base-Base interactions energy: -439.344 where: short stacking energy: -167.391 Base-Backbone interact. energy: -0.001 local terms energy: -155.827071 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -47.824 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -586.317287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.317287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.576486 (E_RNA) where: Base-Base interactions energy: -420.557 where: short stacking energy: -159.654 Base-Backbone interact. energy: -0.279 local terms energy: -165.740232 where: bonds (distance) C4'-P energy: -31.276 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -49.311 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: 10 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -581.611971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.611971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.961610 (E_RNA) where: Base-Base interactions energy: -424.426 where: short stacking energy: -165.190 Base-Backbone interact. energy: -0.007 local terms energy: -157.528413 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -35.880 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -49.144 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: 9 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -572.278501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.278501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.790198 (E_RNA) where: Base-Base interactions energy: -414.829 where: short stacking energy: -155.289 Base-Backbone interact. energy: -0.007 local terms energy: -158.495484 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -554.410967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.410967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.843573 (E_RNA) where: Base-Base interactions energy: -409.185 where: short stacking energy: -152.763 Base-Backbone interact. energy: -0.003 local terms energy: -145.656062 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -47.954 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: 7, replica: 3 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -553.617093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.617093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.313607 (E_RNA) where: Base-Base interactions energy: -407.456 where: short stacking energy: -150.498 Base-Backbone interact. energy: -0.214 local terms energy: -146.643625 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -506.641600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.641600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.299600 (E_RNA) where: Base-Base interactions energy: -371.179 where: short stacking energy: -131.574 Base-Backbone interact. energy: 0.426 local terms energy: -138.546641 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -39.155 Dist. restrs. and SS energy: 2.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -503.233259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.233259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.419495 (E_RNA) where: Base-Base interactions energy: -373.791 where: short stacking energy: -142.842 Base-Backbone interact. energy: -0.626 local terms energy: -130.121956 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -18.659 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -38.072 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -530.020414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.020414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.456306 (E_RNA) where: Base-Base interactions energy: -410.938 where: short stacking energy: -152.374 Base-Backbone interact. energy: -0.208 local terms energy: -119.843568 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -9.519 tors. eta vs tors. theta energy: -45.824 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -599.284823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.284823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.789580 (E_RNA) where: Base-Base interactions energy: -444.924 where: short stacking energy: -173.531 Base-Backbone interact. energy: -0.874 local terms energy: -153.991575 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -51.156 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: 7 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -582.955291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.955291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.768085 (E_RNA) where: Base-Base interactions energy: -427.149 where: short stacking energy: -166.281 Base-Backbone interact. energy: -0.240 local terms energy: -156.378613 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -588.620394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.620394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.004428 (E_RNA) where: Base-Base interactions energy: -434.665 where: short stacking energy: -169.392 Base-Backbone interact. energy: -0.000 local terms energy: -154.338573 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -51.878 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: 9 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -573.722041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.722041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.378854 (E_RNA) where: Base-Base interactions energy: -415.036 where: short stacking energy: -160.095 Base-Backbone interact. energy: 0.340 local terms energy: -160.348695 where: bonds (distance) C4'-P energy: -29.975 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -580.956091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.956091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.259627 (E_RNA) where: Base-Base interactions energy: -427.433 where: short stacking energy: -168.371 Base-Backbone interact. energy: -0.122 local terms energy: -153.704047 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -50.417 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -554.079579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.079579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.408956 (E_RNA) where: Base-Base interactions energy: -426.365 where: short stacking energy: -168.795 Base-Backbone interact. energy: -0.003 local terms energy: -128.041355 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -11.351 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -47.434 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: 4 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -535.460355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.460355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.537953 (E_RNA) where: Base-Base interactions energy: -397.095 where: short stacking energy: -151.479 Base-Backbone interact. energy: -0.002 local terms energy: -139.441449 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -47.003 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -506.517494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.517494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.158352 (E_RNA) where: Base-Base interactions energy: -371.661 where: short stacking energy: -143.444 Base-Backbone interact. energy: -1.636 local terms energy: -137.005695 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -38.776 Dist. restrs. and SS energy: 2.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -486.952488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.952488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.548499 (E_RNA) where: Base-Base interactions energy: -372.954 where: short stacking energy: -135.576 Base-Backbone interact. energy: 1.510 local terms energy: -117.105145 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -40.494 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -539.713990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.713990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.632320 (E_RNA) where: Base-Base interactions energy: -400.587 where: short stacking energy: -157.697 Base-Backbone interact. energy: -0.002 local terms energy: -141.074567 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -17.613 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -47.508 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -605.086095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.086095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.388296 (E_RNA) where: Base-Base interactions energy: -436.902 where: short stacking energy: -168.302 Base-Backbone interact. energy: -0.007 local terms energy: -168.479270 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -51.293 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -590.370793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.370793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.644321 (E_RNA) where: Base-Base interactions energy: -426.560 where: short stacking energy: -166.074 Base-Backbone interact. energy: -0.003 local terms energy: -164.080622 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -51.582 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: 9 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -584.329343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.329343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.669752 (E_RNA) where: Base-Base interactions energy: -417.595 where: short stacking energy: -156.949 Base-Backbone interact. energy: -0.165 local terms energy: -168.692585 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -33.720 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.784 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -580.025629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.025629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.301797 (E_RNA) where: Base-Base interactions energy: -418.999 where: short stacking energy: -158.354 Base-Backbone interact. energy: -0.023 local terms energy: -161.279556 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -574.698252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.698252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.163233 (E_RNA) where: Base-Base interactions energy: -418.328 where: short stacking energy: -164.729 Base-Backbone interact. energy: -0.001 local terms energy: -156.833972 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -565.836448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.836448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.350752 (E_RNA) where: Base-Base interactions energy: -410.212 where: short stacking energy: -160.488 Base-Backbone interact. energy: 0.383 local terms energy: -156.521825 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -514.921126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.921126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.278516 (E_RNA) where: Base-Base interactions energy: -384.802 where: short stacking energy: -137.116 Base-Backbone interact. energy: 1.485 local terms energy: -133.961556 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -38.337 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -541.773362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.773362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.930744 (E_RNA) where: Base-Base interactions energy: -407.399 where: short stacking energy: -159.104 Base-Backbone interact. energy: -0.007 local terms energy: -134.524268 where: bonds (distance) C4'-P energy: -13.910 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -533.454712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.454712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.776008 (E_RNA) where: Base-Base interactions energy: -404.246 where: short stacking energy: -154.977 Base-Backbone interact. energy: -0.004 local terms energy: -129.525641 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -46.747 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -493.672784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.672784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.429581 (E_RNA) where: Base-Base interactions energy: -373.603 where: short stacking energy: -136.187 Base-Backbone interact. energy: 1.172 local terms energy: -126.410951 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -39.066 Dist. restrs. and SS energy: 4.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -611.285487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.285487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.850508 (E_RNA) where: Base-Base interactions energy: -437.502 where: short stacking energy: -168.571 Base-Backbone interact. energy: -0.631 local terms energy: -173.716917 where: bonds (distance) C4'-P energy: -32.464 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -51.298 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: 2, replica: 9 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -587.838889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.838889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.133076 (E_RNA) where: Base-Base interactions energy: -428.148 where: short stacking energy: -163.524 Base-Backbone interact. energy: -0.001 local terms energy: -160.352687 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -581.701987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.701987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.047703 (E_RNA) where: Base-Base interactions energy: -427.314 where: short stacking energy: -170.948 Base-Backbone interact. energy: -0.174 local terms energy: -154.559593 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -51.568 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: 4, replica: 3 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -575.772952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.772952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.210709 (E_RNA) where: Base-Base interactions energy: -424.640 where: short stacking energy: -161.408 Base-Backbone interact. energy: -0.004 local terms energy: -151.566853 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -46.599 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: 5, replica: 2 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -570.197879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.197879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.647350 (E_RNA) where: Base-Base interactions energy: -423.401 where: short stacking energy: -161.725 Base-Backbone interact. energy: -0.000 local terms energy: -148.267925 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -514.128715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.128715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.112298 (E_RNA) where: Base-Base interactions energy: -378.443 where: short stacking energy: -134.665 Base-Backbone interact. energy: -0.519 local terms energy: -139.150314 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -41.922 Dist. restrs. and SS energy: 3.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -559.869951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.869951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.501660 (E_RNA) where: Base-Base interactions energy: -413.637 where: short stacking energy: -159.695 Base-Backbone interact. energy: -0.003 local terms energy: -146.861686 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -45.909 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: 8, replica: 4 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -558.806466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.806466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.302196 (E_RNA) where: Base-Base interactions energy: -412.855 where: short stacking energy: -162.986 Base-Backbone interact. energy: -0.163 local terms energy: -146.952993 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -45.972 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -531.200283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.200283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.486526 (E_RNA) where: Base-Base interactions energy: -397.131 where: short stacking energy: -149.165 Base-Backbone interact. energy: -0.239 local terms energy: -134.116317 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -46.069 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -488.300154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.300154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.280399 (E_RNA) where: Base-Base interactions energy: -361.241 where: short stacking energy: -136.528 Base-Backbone interact. energy: -0.862 local terms energy: -131.177354 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -34.814 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: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -603.194609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.194609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.503258 (E_RNA) where: Base-Base interactions energy: -432.906 where: short stacking energy: -165.878 Base-Backbone interact. energy: -0.001 local terms energy: -170.596421 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -51.328 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: 9 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -601.067401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.067401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.534983 (E_RNA) where: Base-Base interactions energy: -439.162 where: short stacking energy: -169.374 Base-Backbone interact. energy: -0.001 local terms energy: -162.372392 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -50.282 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: 3, replica: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -597.283757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.283757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.332297 (E_RNA) where: Base-Base interactions energy: -441.044 where: short stacking energy: -172.809 Base-Backbone interact. energy: -0.002 local terms energy: -156.287031 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -573.669880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.669880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.793157 (E_RNA) where: Base-Base interactions energy: -431.578 where: short stacking energy: -166.729 Base-Backbone interact. energy: -0.048 local terms energy: -142.167122 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -575.335136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.335136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.739871 (E_RNA) where: Base-Base interactions energy: -416.501 where: short stacking energy: -160.306 Base-Backbone interact. energy: -0.001 local terms energy: -159.933084 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -531.380501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.380501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.253782 (E_RNA) where: Base-Base interactions energy: -398.378 where: short stacking energy: -153.804 Base-Backbone interact. energy: 2.882 local terms energy: -136.757274 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -38.267 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: 4 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -567.930154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.930154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.481998 (E_RNA) where: Base-Base interactions energy: -423.068 where: short stacking energy: -165.437 Base-Backbone interact. energy: -0.001 local terms energy: -145.413830 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -48.122 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: 8, replica: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -555.360339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.360339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.988038 (E_RNA) where: Base-Base interactions energy: -408.441 where: short stacking energy: -148.803 Base-Backbone interact. energy: -0.001 local terms energy: -147.781639 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -511.452190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.452190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.037762 (E_RNA) where: Base-Base interactions energy: -387.282 where: short stacking energy: -135.541 Base-Backbone interact. energy: 1.424 local terms energy: -126.180419 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -43.764 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -479.911810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.911810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.235095 (E_RNA) where: Base-Base interactions energy: -360.978 where: short stacking energy: -129.275 Base-Backbone interact. energy: -0.424 local terms energy: -120.832908 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -6.312 tors. eta vs tors. theta energy: -40.826 Dist. restrs. and SS energy: 2.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -603.027367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.027367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.187661 (E_RNA) where: Base-Base interactions energy: -437.302 where: short stacking energy: -170.868 Base-Backbone interact. energy: -0.001 local terms energy: -165.884530 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -32.195 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -29.839 tors. eta vs tors. theta energy: -50.683 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -592.895315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.895315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.763512 (E_RNA) where: Base-Base interactions energy: -433.172 where: short stacking energy: -167.404 Base-Backbone interact. energy: -0.003 local terms energy: -160.588481 where: bonds (distance) C4'-P energy: -29.019 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -49.845 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: 3, replica: 9 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -585.515838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.515838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.183413 (E_RNA) where: Base-Base interactions energy: -429.701 where: short stacking energy: -164.069 Base-Backbone interact. energy: -0.004 local terms energy: -156.478514 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -580.390900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.390900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.446629 (E_RNA) where: Base-Base interactions energy: -426.113 where: short stacking energy: -156.988 Base-Backbone interact. energy: -0.002 local terms energy: -154.332164 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -573.524834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.524834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.087677 (E_RNA) where: Base-Base interactions energy: -429.246 where: short stacking energy: -168.730 Base-Backbone interact. energy: -0.241 local terms energy: -144.599838 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -49.752 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: 4 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -572.262427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.262427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.973664 (E_RNA) where: Base-Base interactions energy: -420.199 where: short stacking energy: -166.297 Base-Backbone interact. energy: -0.001 local terms energy: -152.773247 where: bonds (distance) C4'-P energy: -29.466 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -47.818 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -513.668098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.668098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.357117 (E_RNA) where: Base-Base interactions energy: -381.831 where: short stacking energy: -138.426 Base-Backbone interact. energy: -1.584 local terms energy: -130.942763 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -40.282 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -550.717090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.717090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.933397 (E_RNA) where: Base-Base interactions energy: -407.445 where: short stacking energy: -148.858 Base-Backbone interact. energy: -0.002 local terms energy: -144.133413 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -47.683 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -510.876376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.876376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.541499 (E_RNA) where: Base-Base interactions energy: -382.781 where: short stacking energy: -141.831 Base-Backbone interact. energy: -0.318 local terms energy: -128.442689 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -40.983 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: 10, replica: 5 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -474.404468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.404468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.228961 (E_RNA) where: Base-Base interactions energy: -363.484 where: short stacking energy: -133.364 Base-Backbone interact. energy: -0.163 local terms energy: -114.581283 where: bonds (distance) C4'-P energy: -14.930 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -34.227 Dist. restrs. and SS energy: 3.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -600.246078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.246078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.615042 (E_RNA) where: Base-Base interactions energy: -437.052 where: short stacking energy: -170.959 Base-Backbone interact. energy: -0.005 local terms energy: -163.557765 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -53.444 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: 1 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -589.493083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.493083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.094765 (E_RNA) where: Base-Base interactions energy: -433.141 where: short stacking energy: -166.608 Base-Backbone interact. energy: -0.051 local terms energy: -156.903028 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -49.139 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: 9 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -588.467898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.467898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.997232 (E_RNA) where: Base-Base interactions energy: -434.832 where: short stacking energy: -167.370 Base-Backbone interact. energy: -0.001 local terms energy: -154.164271 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -50.083 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: 4, replica: 2 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -571.578308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.578308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.621088 (E_RNA) where: Base-Base interactions energy: -418.567 where: short stacking energy: -159.280 Base-Backbone interact. energy: -0.156 local terms energy: -155.939471 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -573.896439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.896439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.351272 (E_RNA) where: Base-Base interactions energy: -423.530 where: short stacking energy: -164.470 Base-Backbone interact. energy: -0.001 local terms energy: -150.820683 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -49.127 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: 3 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -574.133598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.133598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.373382 (E_RNA) where: Base-Base interactions energy: -427.937 where: short stacking energy: -169.375 Base-Backbone interact. energy: -0.000 local terms energy: -146.435861 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -49.462 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: 302 Temperature: 1.200000 Total energy: -556.043348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.043348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.696447 (E_RNA) where: Base-Base interactions energy: -402.142 where: short stacking energy: -151.421 Base-Backbone interact. energy: -0.006 local terms energy: -154.548889 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -48.104 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: 8, replica: 6 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -503.952900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.952900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.733427 (E_RNA) where: Base-Base interactions energy: -380.281 where: short stacking energy: -135.332 Base-Backbone interact. energy: -1.009 local terms energy: -125.165728 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -37.938 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -524.257528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.257528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.608150 (E_RNA) where: Base-Base interactions energy: -388.462 where: short stacking energy: -142.355 Base-Backbone interact. energy: -0.249 local terms energy: -136.096494 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -44.265 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -503.401980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.401980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.282931 (E_RNA) where: Base-Base interactions energy: -365.510 where: short stacking energy: -140.555 Base-Backbone interact. energy: -0.162 local terms energy: -138.610999 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -39.411 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -603.813375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.813375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.173800 (E_RNA) where: Base-Base interactions energy: -437.041 where: short stacking energy: -169.523 Base-Backbone interact. energy: -0.002 local terms energy: -167.131176 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -34.328 flat angles C4'-P-C4' energy: -34.338 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -587.643413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.643413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.989702 (E_RNA) where: Base-Base interactions energy: -424.339 where: short stacking energy: -166.624 Base-Backbone interact. energy: -0.007 local terms energy: -163.644017 where: bonds (distance) C4'-P energy: -31.506 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -48.443 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: 3, replica: 1 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -578.412168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.412168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.686486 (E_RNA) where: Base-Base interactions energy: -432.922 where: short stacking energy: -167.178 Base-Backbone interact. energy: -0.012 local terms energy: -146.404932 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -568.337700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.337700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.664245 (E_RNA) where: Base-Base interactions energy: -416.665 where: short stacking energy: -153.204 Base-Backbone interact. energy: -0.225 local terms energy: -151.774198 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -47.262 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -578.957521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.957521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.283328 (E_RNA) where: Base-Base interactions energy: -423.511 where: short stacking energy: -159.853 Base-Backbone interact. energy: -0.001 local terms energy: -155.771064 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -51.073 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -557.279035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.279035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.416024 (E_RNA) where: Base-Base interactions energy: -414.075 where: short stacking energy: -150.261 Base-Backbone interact. energy: -0.003 local terms energy: -143.597902 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -46.148 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -567.440709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.440709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.873193 (E_RNA) where: Base-Base interactions energy: -422.280 where: short stacking energy: -161.518 Base-Backbone interact. energy: -0.001 local terms energy: -145.591883 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -48.102 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: 8, replica: 8 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -542.916204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.916204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.505517 (E_RNA) where: Base-Base interactions energy: -401.936 where: short stacking energy: -154.796 Base-Backbone interact. energy: -0.030 local terms energy: -141.540227 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -489.793348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.793348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.670649 (E_RNA) where: Base-Base interactions energy: -366.560 where: short stacking energy: -141.992 Base-Backbone interact. energy: -0.855 local terms energy: -127.502830 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -35.903 Dist. restrs. and SS energy: 4.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -463.430948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.430948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.031868 (E_RNA) where: Base-Base interactions energy: -349.504 where: short stacking energy: -127.998 Base-Backbone interact. energy: -0.843 local terms energy: -122.685371 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -21.986 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -33.775 Dist. restrs. and SS energy: 9.601 (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: 7 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -600.299630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.299630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.783936 (E_RNA) where: Base-Base interactions energy: -438.294 where: short stacking energy: -173.100 Base-Backbone interact. energy: -0.002 local terms energy: -163.520919 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -51.172 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -591.063740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.063740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.256413 (E_RNA) where: Base-Base interactions energy: -429.710 where: short stacking energy: -165.196 Base-Backbone interact. energy: -0.879 local terms energy: -160.667676 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -35.389 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -51.394 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: 2 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -580.132969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.132969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.845850 (E_RNA) where: Base-Base interactions energy: -428.470 where: short stacking energy: -166.165 Base-Backbone interact. energy: -0.048 local terms energy: -152.327712 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -581.868453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.868453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.374135 (E_RNA) where: Base-Base interactions energy: -420.763 where: short stacking energy: -163.677 Base-Backbone interact. energy: -0.005 local terms energy: -161.606615 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -51.090 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: 10 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -569.675315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.675315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.028767 (E_RNA) where: Base-Base interactions energy: -419.334 where: short stacking energy: -159.563 Base-Backbone interact. energy: -0.005 local terms energy: -151.116787 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -579.794162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.794162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.166008 (E_RNA) where: Base-Base interactions energy: -423.754 where: short stacking energy: -169.467 Base-Backbone interact. energy: -0.578 local terms energy: -155.833768 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -558.048225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.048225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.328502 (E_RNA) where: Base-Base interactions energy: -410.532 where: short stacking energy: -154.929 Base-Backbone interact. energy: -0.001 local terms energy: -147.795984 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -48.562 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: 8 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -550.316724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.316724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.922156 (E_RNA) where: Base-Base interactions energy: -409.307 where: short stacking energy: -161.118 Base-Backbone interact. energy: -0.088 local terms energy: -141.976019 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -498.902751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.902751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.960287 (E_RNA) where: Base-Base interactions energy: -372.965 where: short stacking energy: -140.271 Base-Backbone interact. energy: -0.785 local terms energy: -126.210827 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -38.240 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -484.316021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.316021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.009356 (E_RNA) where: Base-Base interactions energy: -360.471 where: short stacking energy: -134.335 Base-Backbone interact. energy: -1.480 local terms energy: -125.057645 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -38.287 Dist. restrs. and SS energy: 2.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -594.372305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.372305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.757198 (E_RNA) where: Base-Base interactions energy: -439.917 where: short stacking energy: -172.983 Base-Backbone interact. energy: -0.001 local terms energy: -154.838700 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -51.631 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -595.858530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.858530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.105925 (E_RNA) where: Base-Base interactions energy: -432.884 where: short stacking energy: -169.031 Base-Backbone interact. energy: -0.003 local terms energy: -163.218957 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -46.830 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -593.186766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.186766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.452204 (E_RNA) where: Base-Base interactions energy: -436.909 where: short stacking energy: -168.238 Base-Backbone interact. energy: -0.000 local terms energy: -156.756362 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -577.401269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.401269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.524182 (E_RNA) where: Base-Base interactions energy: -428.829 where: short stacking energy: -168.734 Base-Backbone interact. energy: -0.045 local terms energy: -148.650388 where: bonds (distance) C4'-P energy: -15.719 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -52.322 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -571.257186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.257186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.584235 (E_RNA) where: Base-Base interactions energy: -417.967 where: short stacking energy: -157.844 Base-Backbone interact. energy: -0.215 local terms energy: -153.402744 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -46.500 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -564.467123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.467123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.070940 (E_RNA) where: Base-Base interactions energy: -407.439 where: short stacking energy: -156.620 Base-Backbone interact. energy: -0.006 local terms energy: -157.750115 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -48.251 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -560.390559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.390559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.806261 (E_RNA) where: Base-Base interactions energy: -415.271 where: short stacking energy: -162.034 Base-Backbone interact. energy: -0.001 local terms energy: -145.534442 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -557.635847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.635847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.042052 (E_RNA) where: Base-Base interactions energy: -415.293 where: short stacking energy: -159.872 Base-Backbone interact. energy: -0.416 local terms energy: -142.333494 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -47.652 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: 5 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -481.348420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.348420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.391325 (E_RNA) where: Base-Base interactions energy: -357.815 where: short stacking energy: -130.605 Base-Backbone interact. energy: -0.849 local terms energy: -124.728191 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -35.926 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -457.123269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.123269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.492353 (E_RNA) where: Base-Base interactions energy: -352.661 where: short stacking energy: -121.849 Base-Backbone interact. energy: 0.287 local terms energy: -106.117786 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -17.058 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -32.828 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: 1, replica: 9 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -598.110135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.110135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.592556 (E_RNA) where: Base-Base interactions energy: -435.054 where: short stacking energy: -169.937 Base-Backbone interact. energy: -0.020 local terms energy: -163.878252 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -36.226 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.482 (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: 7 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -602.347281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.347281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.016251 (E_RNA) where: Base-Base interactions energy: -438.823 where: short stacking energy: -168.950 Base-Backbone interact. energy: -0.395 local terms energy: -163.797862 where: bonds (distance) C4'-P energy: -30.274 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -51.376 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -592.236959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.236959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.446809 (E_RNA) where: Base-Base interactions energy: -429.029 where: short stacking energy: -168.971 Base-Backbone interact. energy: -0.003 local terms energy: -163.415046 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -50.237 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: 4, replica: 2 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -578.817929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.817929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.393652 (E_RNA) where: Base-Base interactions energy: -419.416 where: short stacking energy: -163.893 Base-Backbone interact. energy: -0.000 local terms energy: -160.386066 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -576.569125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.569125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.698583 (E_RNA) where: Base-Base interactions energy: -416.092 where: short stacking energy: -159.408 Base-Backbone interact. energy: -0.134 local terms energy: -160.472522 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -48.194 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -567.354719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.354719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.949803 (E_RNA) where: Base-Base interactions energy: -415.736 where: short stacking energy: -154.353 Base-Backbone interact. energy: -0.241 local terms energy: -151.971899 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -35.241 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -47.273 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -547.963420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.963420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.121413 (E_RNA) where: Base-Base interactions energy: -401.755 where: short stacking energy: -156.891 Base-Backbone interact. energy: -0.656 local terms energy: -146.711049 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -47.060 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -544.030604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.030604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.271834 (E_RNA) where: Base-Base interactions energy: -408.832 where: short stacking energy: -151.199 Base-Backbone interact. energy: -0.012 local terms energy: -135.428175 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -17.077 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -46.428 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: 9, replica: 6 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -478.159388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.159388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.678591 (E_RNA) where: Base-Base interactions energy: -360.289 where: short stacking energy: -128.542 Base-Backbone interact. energy: -0.507 local terms energy: -120.405669 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -37.925 Dist. restrs. and SS energy: 2.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -470.416668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.416668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.105738 (E_RNA) where: Base-Base interactions energy: -363.235 where: short stacking energy: -127.935 Base-Backbone interact. energy: -1.223 local terms energy: -107.647065 where: bonds (distance) C4'-P energy: -12.430 bonds (distance) P-C4' energy: -16.360 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -37.482 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -605.305608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.305608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.560312 (E_RNA) where: Base-Base interactions energy: -437.121 where: short stacking energy: -168.854 Base-Backbone interact. energy: -0.000 local terms energy: -168.438811 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -49.277 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: 7 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -596.601708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.601708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.165946 (E_RNA) where: Base-Base interactions energy: -429.250 where: short stacking energy: -164.612 Base-Backbone interact. energy: -0.003 local terms energy: -167.913211 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -34.925 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -51.986 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: 3, replica: 1 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -587.613723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.613723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.889255 (E_RNA) where: Base-Base interactions energy: -426.069 where: short stacking energy: -163.176 Base-Backbone interact. energy: -0.001 local terms energy: -161.818850 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -49.669 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: 4 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -583.308703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.308703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.889612 (E_RNA) where: Base-Base interactions energy: -420.489 where: short stacking energy: -164.524 Base-Backbone interact. energy: -0.001 local terms energy: -163.732199 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -50.505 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -581.253237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.253237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.348665 (E_RNA) where: Base-Base interactions energy: -420.723 where: short stacking energy: -163.056 Base-Backbone interact. energy: -0.786 local terms energy: -159.839516 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -51.720 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -555.420601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.420601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.593958 (E_RNA) where: Base-Base interactions energy: -411.802 where: short stacking energy: -152.168 Base-Backbone interact. energy: -0.312 local terms energy: -144.015293 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -42.646 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -562.191769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.191769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.553116 (E_RNA) where: Base-Base interactions energy: -409.090 where: short stacking energy: -153.990 Base-Backbone interact. energy: -0.002 local terms energy: -153.461215 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -48.336 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -492.178786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.178786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.740145 (E_RNA) where: Base-Base interactions energy: -384.686 where: short stacking energy: -137.904 Base-Backbone interact. energy: -1.963 local terms energy: -112.076798 where: bonds (distance) C4'-P energy: -13.942 bonds (distance) P-C4' energy: -12.830 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -37.652 Dist. restrs. and SS energy: 5.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -550.363456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.363456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.861605 (E_RNA) where: Base-Base interactions energy: -407.732 where: short stacking energy: -154.878 Base-Backbone interact. energy: -0.580 local terms energy: -142.549300 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -47.579 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: 10, replica: 5 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -480.603711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.603711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.795277 (E_RNA) where: Base-Base interactions energy: -352.425 where: short stacking energy: -131.338 Base-Backbone interact. energy: -0.487 local terms energy: -133.883393 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -40.784 Dist. restrs. and SS energy: 6.192 (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: 7 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -602.920663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.920663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.318763 (E_RNA) where: Base-Base interactions energy: -438.706 where: short stacking energy: -173.898 Base-Backbone interact. energy: -0.001 local terms energy: -166.060449 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -50.193 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.449 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -602.482693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.482693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.760960 (E_RNA) where: Base-Base interactions energy: -440.378 where: short stacking energy: -170.518 Base-Backbone interact. energy: -0.003 local terms energy: -162.380275 where: bonds (distance) C4'-P energy: -32.498 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -595.053439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.053439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.237598 (E_RNA) where: Base-Base interactions energy: -429.519 where: short stacking energy: -161.646 Base-Backbone interact. energy: -0.041 local terms energy: -165.677190 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -50.930 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -583.180811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.180811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.432969 (E_RNA) where: Base-Base interactions energy: -426.819 where: short stacking energy: -162.913 Base-Backbone interact. energy: -0.042 local terms energy: -156.572293 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -50.808 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -576.673283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.673283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.971541 (E_RNA) where: Base-Base interactions energy: -430.458 where: short stacking energy: -167.289 Base-Backbone interact. energy: -0.002 local terms energy: -146.510860 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -559.639649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.639649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.255361 (E_RNA) where: Base-Base interactions energy: -413.607 where: short stacking energy: -158.987 Base-Backbone interact. energy: -0.002 local terms energy: -146.737312 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -517.451172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.451172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.851162 (E_RNA) where: Base-Base interactions energy: -383.252 where: short stacking energy: -142.298 Base-Backbone interact. energy: 0.227 local terms energy: -138.286982 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -37.811 Dist. restrs. and SS energy: 3.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -549.922594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.922594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.981312 (E_RNA) where: Base-Base interactions energy: -414.086 where: short stacking energy: -153.132 Base-Backbone interact. energy: -0.004 local terms energy: -137.891799 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -46.566 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -533.669505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.669505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.027642 (E_RNA) where: Base-Base interactions energy: -407.317 where: short stacking energy: -154.386 Base-Backbone interact. energy: -0.008 local terms energy: -126.702335 where: bonds (distance) C4'-P energy: -15.169 bonds (distance) P-C4' energy: -18.779 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -47.376 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -472.401233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.401233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.193836 (E_RNA) where: Base-Base interactions energy: -353.901 where: short stacking energy: -124.366 Base-Backbone interact. energy: 2.371 local terms energy: -122.663428 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -36.747 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -597.571940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.571940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.682389 (E_RNA) where: Base-Base interactions energy: -433.096 where: short stacking energy: -170.538 Base-Backbone interact. energy: -0.004 local terms energy: -164.582089 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -599.824115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.824115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.316584 (E_RNA) where: Base-Base interactions energy: -443.226 where: short stacking energy: -169.893 Base-Backbone interact. energy: -0.000 local terms energy: -157.089741 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -51.950 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -596.083400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.083400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.318919 (E_RNA) where: Base-Base interactions energy: -431.875 where: short stacking energy: -173.067 Base-Backbone interact. energy: -0.123 local terms energy: -164.321418 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -51.996 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -579.337676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.337676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.508429 (E_RNA) where: Base-Base interactions energy: -424.391 where: short stacking energy: -159.199 Base-Backbone interact. energy: -0.002 local terms energy: -155.114879 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -46.611 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -568.956074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.956074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.379288 (E_RNA) where: Base-Base interactions energy: -425.795 where: short stacking energy: -160.380 Base-Backbone interact. energy: -0.575 local terms energy: -143.009172 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -547.488987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.488987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.721675 (E_RNA) where: Base-Base interactions energy: -412.468 where: short stacking energy: -160.967 Base-Backbone interact. energy: -0.007 local terms energy: -135.705805 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -47.306 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -515.389457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.389457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.683885 (E_RNA) where: Base-Base interactions energy: -387.955 where: short stacking energy: -145.144 Base-Backbone interact. energy: -0.280 local terms energy: -128.983064 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -38.212 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -549.411362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.411362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.993664 (E_RNA) where: Base-Base interactions energy: -392.705 where: short stacking energy: -154.645 Base-Backbone interact. energy: -0.003 local terms energy: -157.285756 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -50.259 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: 9, replica: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -541.195681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.195681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.229920 (E_RNA) where: Base-Base interactions energy: -395.805 where: short stacking energy: -152.558 Base-Backbone interact. energy: -0.002 local terms energy: -146.688309 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -474.024809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.024809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.690290 (E_RNA) where: Base-Base interactions energy: -361.252 where: short stacking energy: -131.942 Base-Backbone interact. energy: -0.410 local terms energy: -115.028277 where: bonds (distance) C4'-P energy: -8.491 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -38.291 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -606.655851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.655851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.763499 (E_RNA) where: Base-Base interactions energy: -435.853 where: short stacking energy: -168.686 Base-Backbone interact. energy: -0.000 local terms energy: -170.910423 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -35.470 flat angles P-C4'-P energy: -28.199 tors. eta vs tors. theta energy: -49.894 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: 7 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -596.975271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.975271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.059246 (E_RNA) where: Base-Base interactions energy: -435.722 where: short stacking energy: -169.982 Base-Backbone interact. energy: -0.173 local terms energy: -161.164364 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -35.749 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -591.149805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.149805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.424100 (E_RNA) where: Base-Base interactions energy: -423.541 where: short stacking energy: -164.016 Base-Backbone interact. energy: -0.008 local terms energy: -167.875329 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -585.403830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.403830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.883457 (E_RNA) where: Base-Base interactions energy: -427.140 where: short stacking energy: -162.212 Base-Backbone interact. energy: -0.003 local terms energy: -158.740905 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -49.633 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: 310 Temperature: 1.100000 Total energy: -563.354432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.354432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.555463 (E_RNA) where: Base-Base interactions energy: -418.758 where: short stacking energy: -160.604 Base-Backbone interact. energy: -0.046 local terms energy: -145.031131 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: 0.201 (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: 1 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -566.142367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.142367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.499894 (E_RNA) where: Base-Base interactions energy: -433.072 where: short stacking energy: -163.030 Base-Backbone interact. energy: -0.054 local terms energy: -133.373633 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -562.653062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.653062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.443373 (E_RNA) where: Base-Base interactions energy: -409.257 where: short stacking energy: -158.615 Base-Backbone interact. energy: -0.048 local terms energy: -154.138388 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -51.108 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -505.002130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.002130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.148534 (E_RNA) where: Base-Base interactions energy: -371.013 where: short stacking energy: -137.975 Base-Backbone interact. energy: -0.781 local terms energy: -139.353923 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -36.868 Dist. restrs. and SS energy: 6.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -545.843103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.843103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.193946 (E_RNA) where: Base-Base interactions energy: -400.129 where: short stacking energy: -155.212 Base-Backbone interact. energy: -0.003 local terms energy: -146.130097 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -465.149248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.149248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.330429 (E_RNA) where: Base-Base interactions energy: -350.135 where: short stacking energy: -127.177 Base-Backbone interact. energy: -0.543 local terms energy: -115.652813 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -15.888 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -36.307 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: 1, replica: 4 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -595.623341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.623341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.102298 (E_RNA) where: Base-Base interactions energy: -440.610 where: short stacking energy: -170.776 Base-Backbone interact. energy: -0.411 local terms energy: -155.310686 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -594.862856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.862856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.933547 (E_RNA) where: Base-Base interactions energy: -439.914 where: short stacking energy: -167.823 Base-Backbone interact. energy: -0.001 local terms energy: -155.019114 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -591.736875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.736875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.031792 (E_RNA) where: Base-Base interactions energy: -433.730 where: short stacking energy: -164.850 Base-Backbone interact. energy: -0.002 local terms energy: -158.300589 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -48.847 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: 4, replica: 9 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -586.824821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.824821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.949471 (E_RNA) where: Base-Base interactions energy: -433.997 where: short stacking energy: -166.033 Base-Backbone interact. energy: -0.395 local terms energy: -154.277057 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.719 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -554.705833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.705833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.014734 (E_RNA) where: Base-Base interactions energy: -403.266 where: short stacking energy: -151.129 Base-Backbone interact. energy: -0.003 local terms energy: -152.552596 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -45.220 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -566.969303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.969303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.061902 (E_RNA) where: Base-Base interactions energy: -419.755 where: short stacking energy: -165.293 Base-Backbone interact. energy: -0.198 local terms energy: -147.108337 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -49.946 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -550.456331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.456331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.237273 (E_RNA) where: Base-Base interactions energy: -412.706 where: short stacking energy: -157.934 Base-Backbone interact. energy: -0.024 local terms energy: -138.506850 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -44.925 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: 10 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -552.873080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.873080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.107117 (E_RNA) where: Base-Base interactions energy: -410.124 where: short stacking energy: -151.369 Base-Backbone interact. energy: -0.002 local terms energy: -142.981470 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -47.826 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -493.428839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.428839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.641168 (E_RNA) where: Base-Base interactions energy: -365.155 where: short stacking energy: -132.634 Base-Backbone interact. energy: -1.050 local terms energy: -132.864400 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -30.823 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -37.792 Dist. restrs. and SS energy: 3.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.428 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -466.522038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.522038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.924927 (E_RNA) where: Base-Base interactions energy: -341.559 where: short stacking energy: -119.301 Base-Backbone interact. energy: -0.752 local terms energy: -128.613797 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -41.378 Dist. restrs. and SS energy: 4.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -599.343594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.343594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.640295 (E_RNA) where: Base-Base interactions energy: -434.059 where: short stacking energy: -168.046 Base-Backbone interact. energy: -0.001 local terms energy: -165.580289 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: -52.172 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: 7 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -591.300108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.300108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.387284 (E_RNA) where: Base-Base interactions energy: -431.604 where: short stacking energy: -165.466 Base-Backbone interact. energy: -0.075 local terms energy: -159.708624 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -51.527 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -584.248071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.248071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.571615 (E_RNA) where: Base-Base interactions energy: -419.709 where: short stacking energy: -157.641 Base-Backbone interact. energy: -0.003 local terms energy: -164.859898 where: bonds (distance) C4'-P energy: -31.708 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -584.846738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.846738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.127954 (E_RNA) where: Base-Base interactions energy: -429.258 where: short stacking energy: -171.685 Base-Backbone interact. energy: -0.001 local terms energy: -155.868567 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -49.621 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: 3 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -572.100808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.100808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.497685 (E_RNA) where: Base-Base interactions energy: -415.340 where: short stacking energy: -159.871 Base-Backbone interact. energy: -0.001 local terms energy: -157.160635 where: bonds (distance) C4'-P energy: -33.610 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -47.187 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -560.485163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.485163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.702695 (E_RNA) where: Base-Base interactions energy: -420.237 where: short stacking energy: -163.008 Base-Backbone interact. energy: -0.003 local terms energy: -141.271209 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -16.387 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -561.926581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.926581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.312349 (E_RNA) where: Base-Base interactions energy: -408.125 where: short stacking energy: -152.785 Base-Backbone interact. energy: -0.014 local terms energy: -154.173965 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -48.123 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: 8, replica: 10 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -546.136546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.136546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.493985 (E_RNA) where: Base-Base interactions energy: -404.196 where: short stacking energy: -155.297 Base-Backbone interact. energy: -0.007 local terms energy: -142.550742 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -45.709 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -499.798808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.798808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.823868 (E_RNA) where: Base-Base interactions energy: -365.572 where: short stacking energy: -132.990 Base-Backbone interact. energy: -0.927 local terms energy: -136.324547 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -37.260 Dist. restrs. and SS energy: 3.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -481.001257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.001257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.874382 (E_RNA) where: Base-Base interactions energy: -368.868 where: short stacking energy: -134.557 Base-Backbone interact. energy: -1.172 local terms energy: -113.826065 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -22.679 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -37.319 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.991 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -599.973118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.973118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.509140 (E_RNA) where: Base-Base interactions energy: -432.153 where: short stacking energy: -166.232 Base-Backbone interact. energy: -0.000 local terms energy: -168.355908 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -35.495 flat angles P-C4'-P energy: -28.775 tors. eta vs tors. theta energy: -50.110 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: 2, replica: 9 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -603.520638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.520638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.854497 (E_RNA) where: Base-Base interactions energy: -438.011 where: short stacking energy: -172.681 Base-Backbone interact. energy: -0.003 local terms energy: -165.840289 where: bonds (distance) C4'-P energy: -30.955 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -602.837447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.837447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.227548 (E_RNA) where: Base-Base interactions energy: -430.990 where: short stacking energy: -170.297 Base-Backbone interact. energy: -0.001 local terms energy: -172.237072 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -29.315 tors. eta vs tors. theta energy: -51.674 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -581.799613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.799613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.237960 (E_RNA) where: Base-Base interactions energy: -429.728 where: short stacking energy: -170.641 Base-Backbone interact. energy: -0.001 local terms energy: -152.508392 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -51.024 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: 5, replica: 2 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -572.767433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.767433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.277694 (E_RNA) where: Base-Base interactions energy: -423.702 where: short stacking energy: -164.868 Base-Backbone interact. energy: -0.127 local terms energy: -149.448427 where: bonds (distance) C4'-P energy: -30.762 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -50.385 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: 6, replica: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -574.196468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.196468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.858824 (E_RNA) where: Base-Base interactions energy: -421.452 where: short stacking energy: -160.651 Base-Backbone interact. energy: -0.024 local terms energy: -153.523516 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -556.774606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.774606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.139230 (E_RNA) where: Base-Base interactions energy: -409.564 where: short stacking energy: -163.520 Base-Backbone interact. energy: 2.866 local terms energy: -150.441299 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -44.124 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: 10 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -543.707309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.707309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.227280 (E_RNA) where: Base-Base interactions energy: -416.182 where: short stacking energy: -159.153 Base-Backbone interact. energy: -0.041 local terms energy: -129.745076 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -17.574 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -48.069 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.741 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -494.483938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.483938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.985220 (E_RNA) where: Base-Base interactions energy: -372.519 where: short stacking energy: -136.785 Base-Backbone interact. energy: -1.351 local terms energy: -124.115567 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -10.699 tors. eta vs tors. theta energy: -35.490 Dist. restrs. and SS energy: 3.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -484.640113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.640113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.672781 (E_RNA) where: Base-Base interactions energy: -369.311 where: short stacking energy: -135.065 Base-Backbone interact. energy: -2.192 local terms energy: -114.170059 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -14.398 flat angles C4'-P-C4' energy: -22.873 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -36.368 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -603.747108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.747108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.382871 (E_RNA) where: Base-Base interactions energy: -434.181 where: short stacking energy: -166.986 Base-Backbone interact. energy: -0.002 local terms energy: -170.200805 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -52.089 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -593.584836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.584836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.859860 (E_RNA) where: Base-Base interactions energy: -436.451 where: short stacking energy: -167.775 Base-Backbone interact. energy: -0.002 local terms energy: -157.406383 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -49.628 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: 314 Temperature: 1.000000 Total energy: -595.100317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.100317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.296361 (E_RNA) where: Base-Base interactions energy: -437.404 where: short stacking energy: -171.055 Base-Backbone interact. energy: -0.001 local terms energy: -157.891036 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -34.439 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -47.573 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: 7 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -585.908091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.908091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.352218 (E_RNA) where: Base-Base interactions energy: -428.450 where: short stacking energy: -167.767 Base-Backbone interact. energy: -0.000 local terms energy: -157.902058 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -50.782 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: 8 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -574.998061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.998061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.412159 (E_RNA) where: Base-Base interactions energy: -418.309 where: short stacking energy: -162.072 Base-Backbone interact. energy: -0.001 local terms energy: -157.619779 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -35.779 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -51.042 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -562.969077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.969077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.310570 (E_RNA) where: Base-Base interactions energy: -414.879 where: short stacking energy: -162.634 Base-Backbone interact. energy: -0.002 local terms energy: -148.429330 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -18.059 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -49.186 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: 7, replica: 1 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -560.545330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.545330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.719964 (E_RNA) where: Base-Base interactions energy: -401.853 where: short stacking energy: -152.987 Base-Backbone interact. energy: -0.180 local terms energy: -159.236430 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -48.142 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -547.122787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.122787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.777980 (E_RNA) where: Base-Base interactions energy: -414.697 where: short stacking energy: -153.634 Base-Backbone interact. energy: -0.044 local terms energy: -134.045275 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -14.336 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -495.887018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.887018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.017957 (E_RNA) where: Base-Base interactions energy: -365.014 where: short stacking energy: -134.520 Base-Backbone interact. energy: -0.494 local terms energy: -131.510253 where: bonds (distance) C4'-P energy: -14.712 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -39.873 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -475.522199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.522199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.550993 (E_RNA) where: Base-Base interactions energy: -358.407 where: short stacking energy: -130.649 Base-Backbone interact. energy: -0.720 local terms energy: -120.424257 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -18.703 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -37.122 Dist. restrs. and SS energy: 4.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -599.085057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.085057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.307270 (E_RNA) where: Base-Base interactions energy: -440.251 where: short stacking energy: -170.365 Base-Backbone interact. energy: -0.001 local terms energy: -159.055447 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -35.508 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -597.438765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.438765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.529322 (E_RNA) where: Base-Base interactions energy: -437.088 where: short stacking energy: -168.666 Base-Backbone interact. energy: -0.002 local terms energy: -160.438370 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -51.069 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -590.321300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.321300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.893602 (E_RNA) where: Base-Base interactions energy: -425.742 where: short stacking energy: -164.477 Base-Backbone interact. energy: -0.033 local terms energy: -165.118317 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -27.202 tors. eta vs tors. theta energy: -50.750 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: 4, replica: 8 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -584.578819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.578819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.773666 (E_RNA) where: Base-Base interactions energy: -429.315 where: short stacking energy: -166.682 Base-Backbone interact. energy: -0.159 local terms energy: -155.951604 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -47.512 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -576.613231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.613231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.232663 (E_RNA) where: Base-Base interactions energy: -421.291 where: short stacking energy: -165.829 Base-Backbone interact. energy: -0.001 local terms energy: -155.940850 where: bonds (distance) C4'-P energy: -16.009 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -550.654067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.654067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.322904 (E_RNA) where: Base-Base interactions energy: -413.713 where: short stacking energy: -153.980 Base-Backbone interact. energy: -0.024 local terms energy: -137.586602 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -46.264 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -550.401261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.401261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.984235 (E_RNA) where: Base-Base interactions energy: -409.133 where: short stacking energy: -161.795 Base-Backbone interact. energy: -0.003 local terms energy: -141.848674 where: bonds (distance) C4'-P energy: -12.788 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -48.565 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: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -567.676014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.676014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.144074 (E_RNA) where: Base-Base interactions energy: -415.058 where: short stacking energy: -165.718 Base-Backbone interact. energy: -0.004 local terms energy: -153.952583 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -47.191 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -493.470837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.470837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.628205 (E_RNA) where: Base-Base interactions energy: -370.078 where: short stacking energy: -139.655 Base-Backbone interact. energy: -0.675 local terms energy: -125.874958 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -35.901 Dist. restrs. and SS energy: 3.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -468.040764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.040764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.907906 (E_RNA) where: Base-Base interactions energy: -346.447 where: short stacking energy: -124.352 Base-Backbone interact. energy: -0.618 local terms energy: -121.843569 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -34.689 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -603.443461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.443461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.070689 (E_RNA) where: Base-Base interactions energy: -439.854 where: short stacking energy: -168.665 Base-Backbone interact. energy: -0.042 local terms energy: -165.513625 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -53.051 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.339 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -593.186806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.186806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.347056 (E_RNA) where: Base-Base interactions energy: -433.212 where: short stacking energy: -172.503 Base-Backbone interact. energy: -0.001 local terms energy: -160.134095 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -47.874 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: 8 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -577.475288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.475288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.101057 (E_RNA) where: Base-Base interactions energy: -427.821 where: short stacking energy: -165.788 Base-Backbone interact. energy: -0.009 local terms energy: -150.444474 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -47.858 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -579.454990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.454990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.730863 (E_RNA) where: Base-Base interactions energy: -431.415 where: short stacking energy: -158.153 Base-Backbone interact. energy: -0.043 local terms energy: -148.272565 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -50.504 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -566.517094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.517094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.740140 (E_RNA) where: Base-Base interactions energy: -410.524 where: short stacking energy: -158.543 Base-Backbone interact. energy: -0.001 local terms energy: -156.215764 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -549.610275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.610275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.155529 (E_RNA) where: Base-Base interactions energy: -400.169 where: short stacking energy: -152.210 Base-Backbone interact. energy: -0.092 local terms energy: -150.183764 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -46.096 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -562.939069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.939069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.668270 (E_RNA) where: Base-Base interactions energy: -423.922 where: short stacking energy: -163.649 Base-Backbone interact. energy: -0.010 local terms energy: -139.736730 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -50.879 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -555.313052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.313052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.649422 (E_RNA) where: Base-Base interactions energy: -405.335 where: short stacking energy: -158.787 Base-Backbone interact. energy: -0.003 local terms energy: -150.311919 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -47.160 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -484.116509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.116509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.407367 (E_RNA) where: Base-Base interactions energy: -353.664 where: short stacking energy: -127.929 Base-Backbone interact. energy: -0.627 local terms energy: -134.116493 where: bonds (distance) C4'-P energy: -29.362 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -34.699 Dist. restrs. and SS energy: 4.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -487.687788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.687788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.355454 (E_RNA) where: Base-Base interactions energy: -365.283 where: short stacking energy: -133.340 Base-Backbone interact. energy: -0.639 local terms energy: -123.432899 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -9.621 tors. eta vs tors. theta energy: -42.616 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -599.670650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.670650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.044877 (E_RNA) where: Base-Base interactions energy: -429.062 where: short stacking energy: -165.294 Base-Backbone interact. energy: -0.124 local terms energy: -170.859083 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -51.829 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -590.725052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.725052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.515586 (E_RNA) where: Base-Base interactions energy: -429.338 where: short stacking energy: -166.508 Base-Backbone interact. energy: -0.587 local terms energy: -161.591174 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -48.712 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: 3, replica: 8 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -584.789168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.789168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.983812 (E_RNA) where: Base-Base interactions energy: -427.023 where: short stacking energy: -164.695 Base-Backbone interact. energy: -0.001 local terms energy: -157.959268 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -581.212176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.212176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.527377 (E_RNA) where: Base-Base interactions energy: -428.546 where: short stacking energy: -169.290 Base-Backbone interact. energy: -0.007 local terms energy: -152.974259 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -51.161 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: 4 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -573.070359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.070359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.453847 (E_RNA) where: Base-Base interactions energy: -429.788 where: short stacking energy: -167.140 Base-Backbone interact. energy: -0.001 local terms energy: -143.664808 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -47.075 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -573.070054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.070054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.131854 (E_RNA) where: Base-Base interactions energy: -415.578 where: short stacking energy: -159.728 Base-Backbone interact. energy: -0.003 local terms energy: -157.550712 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -534.656817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.656817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.079587 (E_RNA) where: Base-Base interactions energy: -397.995 where: short stacking energy: -151.520 Base-Backbone interact. energy: -0.069 local terms energy: -138.015625 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -46.381 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -553.197043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.197043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.833616 (E_RNA) where: Base-Base interactions energy: -415.277 where: short stacking energy: -160.607 Base-Backbone interact. energy: -0.033 local terms energy: -138.524150 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -49.613 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: 9, replica: 5 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -487.290513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.290513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.338669 (E_RNA) where: Base-Base interactions energy: -374.202 where: short stacking energy: -141.183 Base-Backbone interact. energy: 1.908 local terms energy: -116.044764 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -16.498 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -35.779 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -493.154931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.154931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.409189 (E_RNA) where: Base-Base interactions energy: -383.763 where: short stacking energy: -142.139 Base-Backbone interact. energy: -1.623 local terms energy: -112.022905 where: bonds (distance) C4'-P energy: -15.051 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -37.980 Dist. restrs. and SS energy: 4.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -595.722956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.722956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.353772 (E_RNA) where: Base-Base interactions energy: -438.628 where: short stacking energy: -167.355 Base-Backbone interact. energy: -0.002 local terms energy: -157.724093 where: bonds (distance) C4'-P energy: -29.971 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -48.050 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: 2, replica: 9 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -597.626713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.626713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.984390 (E_RNA) where: Base-Base interactions energy: -434.904 where: short stacking energy: -166.472 Base-Backbone interact. energy: -0.009 local terms energy: -163.071395 where: bonds (distance) C4'-P energy: -31.076 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -594.019372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.019372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.336889 (E_RNA) where: Base-Base interactions energy: -427.531 where: short stacking energy: -162.732 Base-Backbone interact. energy: -0.002 local terms energy: -166.802940 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -51.723 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: 8 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -584.679129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.679129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.268563 (E_RNA) where: Base-Base interactions energy: -434.916 where: short stacking energy: -164.480 Base-Backbone interact. energy: -0.001 local terms energy: -150.497793 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -48.565 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -577.629892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.629892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.788735 (E_RNA) where: Base-Base interactions energy: -422.582 where: short stacking energy: -159.269 Base-Backbone interact. energy: -0.002 local terms energy: -155.441036 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -47.315 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -573.054913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.054913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.895108 (E_RNA) where: Base-Base interactions energy: -421.080 where: short stacking energy: -161.240 Base-Backbone interact. energy: -0.000 local terms energy: -152.815111 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -32.774 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -48.663 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: 7, replica: 2 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -554.529996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.529996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.058873 (E_RNA) where: Base-Base interactions energy: -423.336 where: short stacking energy: -160.705 Base-Backbone interact. energy: -0.007 local terms energy: -131.716035 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -46.031 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: 318 Temperature: 1.250000 Total energy: -533.668312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.668312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.277739 (E_RNA) where: Base-Base interactions energy: -397.924 where: short stacking energy: -137.014 Base-Backbone interact. energy: -0.027 local terms energy: -136.326774 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -486.862803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.862803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.449895 (E_RNA) where: Base-Base interactions energy: -363.005 where: short stacking energy: -134.135 Base-Backbone interact. energy: -0.138 local terms energy: -124.307080 where: bonds (distance) C4'-P energy: -12.948 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -39.418 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -485.932397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.932397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.815153 (E_RNA) where: Base-Base interactions energy: -357.249 where: short stacking energy: -132.461 Base-Backbone interact. energy: 1.153 local terms energy: -133.719289 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -39.252 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: 1, replica: 3 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -600.743186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.743186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.878365 (E_RNA) where: Base-Base interactions energy: -433.577 where: short stacking energy: -164.808 Base-Backbone interact. energy: -0.003 local terms energy: -167.298801 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -28.124 tors. eta vs tors. theta energy: -50.989 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -594.931072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.931072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.201548 (E_RNA) where: Base-Base interactions energy: -430.770 where: short stacking energy: -165.856 Base-Backbone interact. energy: -0.001 local terms energy: -164.430423 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -52.008 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: 7 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -590.199367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.199367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.431647 (E_RNA) where: Base-Base interactions energy: -434.308 where: short stacking energy: -168.762 Base-Backbone interact. energy: -0.001 local terms energy: -156.122432 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -576.328215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.328215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.427974 (E_RNA) where: Base-Base interactions energy: -422.388 where: short stacking energy: -161.923 Base-Backbone interact. energy: -0.002 local terms energy: -154.406571 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -50.776 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -569.922947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.922947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.483214 (E_RNA) where: Base-Base interactions energy: -413.553 where: short stacking energy: -158.639 Base-Backbone interact. energy: -0.001 local terms energy: -156.929450 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -30.300 tors. eta vs tors. theta energy: -49.546 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: 4 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -565.930370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.930370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.748207 (E_RNA) where: Base-Base interactions energy: -410.120 where: short stacking energy: -157.615 Base-Backbone interact. energy: -0.001 local terms energy: -156.627477 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -47.675 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -552.667156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.667156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.931710 (E_RNA) where: Base-Base interactions energy: -408.682 where: short stacking energy: -152.121 Base-Backbone interact. energy: -0.015 local terms energy: -144.233987 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -48.106 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -545.354604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.354604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.621481 (E_RNA) where: Base-Base interactions energy: -400.401 where: short stacking energy: -153.303 Base-Backbone interact. energy: -0.483 local terms energy: -145.737697 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -498.239670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.239670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.909833 (E_RNA) where: Base-Base interactions energy: -371.457 where: short stacking energy: -138.790 Base-Backbone interact. energy: -0.954 local terms energy: -128.499633 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -38.095 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -479.264284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.264284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.628375 (E_RNA) where: Base-Base interactions energy: -373.423 where: short stacking energy: -131.885 Base-Backbone interact. energy: -0.448 local terms energy: -111.757239 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -33.799 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: 1, replica: 9 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -611.516045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.516045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.654783 (E_RNA) where: Base-Base interactions energy: -446.725 where: short stacking energy: -170.432 Base-Backbone interact. energy: -0.001 local terms energy: -165.099652 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -591.744297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.744297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.992536 (E_RNA) where: Base-Base interactions energy: -436.668 where: short stacking energy: -166.096 Base-Backbone interact. energy: -0.002 local terms energy: -155.323039 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -588.793197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.793197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.192511 (E_RNA) where: Base-Base interactions energy: -422.599 where: short stacking energy: -161.844 Base-Backbone interact. energy: -0.002 local terms energy: -166.591254 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -28.363 tors. eta vs tors. theta energy: -49.866 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: 7 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -579.193874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.193874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.497523 (E_RNA) where: Base-Base interactions energy: -421.444 where: short stacking energy: -156.275 Base-Backbone interact. energy: -0.000 local terms energy: -158.052712 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -572.399729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.399729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.763158 (E_RNA) where: Base-Base interactions energy: -428.600 where: short stacking energy: -165.014 Base-Backbone interact. energy: -0.044 local terms energy: -144.119749 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -18.683 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -47.689 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -564.866979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.866979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.160392 (E_RNA) where: Base-Base interactions energy: -415.490 where: short stacking energy: -152.910 Base-Backbone interact. energy: -0.000 local terms energy: -149.669611 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -46.396 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -567.599520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.599520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.872442 (E_RNA) where: Base-Base interactions energy: -422.149 where: short stacking energy: -160.814 Base-Backbone interact. energy: -0.001 local terms energy: -145.722480 where: bonds (distance) C4'-P energy: -30.392 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -530.133471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.133471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.429264 (E_RNA) where: Base-Base interactions energy: -387.503 where: short stacking energy: -146.858 Base-Backbone interact. energy: -0.117 local terms energy: -143.809495 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -503.915599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.915599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.814662 (E_RNA) where: Base-Base interactions energy: -387.931 where: short stacking energy: -138.792 Base-Backbone interact. energy: 0.497 local terms energy: -117.380810 where: bonds (distance) C4'-P energy: -14.564 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -40.135 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -478.073094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.073094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.036698 (E_RNA) where: Base-Base interactions energy: -368.059 where: short stacking energy: -136.305 Base-Backbone interact. energy: 1.095 local terms energy: -118.073132 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -21.532 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -35.909 Dist. restrs. and SS energy: 6.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -599.462128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.462128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.579241 (E_RNA) where: Base-Base interactions energy: -444.656 where: short stacking energy: -171.034 Base-Backbone interact. energy: -0.001 local terms energy: -155.980667 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.058 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -581.938861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.938861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.544138 (E_RNA) where: Base-Base interactions energy: -426.459 where: short stacking energy: -161.415 Base-Backbone interact. energy: -0.027 local terms energy: -156.058783 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -28.062 tors. eta vs tors. theta energy: -50.417 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: 3, replica: 3 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -579.662629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.662629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.045908 (E_RNA) where: Base-Base interactions energy: -425.404 where: short stacking energy: -163.719 Base-Backbone interact. energy: -0.003 local terms energy: -154.638128 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -32.729 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -50.045 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: 4, replica: 4 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -582.399157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.399157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.293929 (E_RNA) where: Base-Base interactions energy: -419.479 where: short stacking energy: -166.275 Base-Backbone interact. energy: -0.001 local terms energy: -163.814391 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -576.523950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.523950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.053497 (E_RNA) where: Base-Base interactions energy: -422.459 where: short stacking energy: -163.371 Base-Backbone interact. energy: -0.038 local terms energy: -154.556486 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -50.141 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: 2 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -564.361307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.361307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.695901 (E_RNA) where: Base-Base interactions energy: -410.856 where: short stacking energy: -156.288 Base-Backbone interact. energy: -0.290 local terms energy: -153.932417 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -49.480 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: 321 Temperature: 1.200000 Total energy: -566.767404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.767404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.365225 (E_RNA) where: Base-Base interactions energy: -414.109 where: short stacking energy: -157.186 Base-Backbone interact. energy: -0.004 local terms energy: -153.251884 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -46.969 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: 6 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -498.357291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.357291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.563738 (E_RNA) where: Base-Base interactions energy: -375.408 where: short stacking energy: -136.569 Base-Backbone interact. energy: -0.942 local terms energy: -124.213593 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -37.461 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -528.460090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.460090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.739162 (E_RNA) where: Base-Base interactions energy: -396.784 where: short stacking energy: -148.316 Base-Backbone interact. energy: -0.002 local terms energy: -132.953187 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -15.535 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -45.652 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: 10, replica: 5 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -455.386933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.386933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.375014 (E_RNA) where: Base-Base interactions energy: -339.172 where: short stacking energy: -122.796 Base-Backbone interact. energy: -1.254 local terms energy: -117.948631 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -6.507 tors. eta vs tors. theta energy: -36.155 Dist. restrs. and SS energy: 2.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -595.171094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.171094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.418246 (E_RNA) where: Base-Base interactions energy: -436.953 where: short stacking energy: -164.150 Base-Backbone interact. energy: -0.010 local terms energy: -158.455295 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -50.957 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: 2, replica: 9 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -590.984961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.984961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.337830 (E_RNA) where: Base-Base interactions energy: -432.143 where: short stacking energy: -164.522 Base-Backbone interact. energy: -0.003 local terms energy: -159.191468 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -48.665 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -589.513178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.513178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.354749 (E_RNA) where: Base-Base interactions energy: -422.848 where: short stacking energy: -167.685 Base-Backbone interact. energy: -0.004 local terms energy: -167.502136 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -48.054 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -583.433560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.433560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.603988 (E_RNA) where: Base-Base interactions energy: -426.665 where: short stacking energy: -166.521 Base-Backbone interact. energy: -0.001 local terms energy: -156.938356 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -51.928 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -570.904275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.904275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.493965 (E_RNA) where: Base-Base interactions energy: -425.851 where: short stacking energy: -166.369 Base-Backbone interact. energy: -0.007 local terms energy: -145.636050 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -49.230 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: 2 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -552.678527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.678527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.013931 (E_RNA) where: Base-Base interactions energy: -413.135 where: short stacking energy: -154.704 Base-Backbone interact. energy: -0.002 local terms energy: -139.877535 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -48.025 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -562.676689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.676689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.033059 (E_RNA) where: Base-Base interactions energy: -419.672 where: short stacking energy: -164.097 Base-Backbone interact. energy: -0.007 local terms energy: -143.353150 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -23.739 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -46.185 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: 8, replica: 6 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -503.628364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.628364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.290687 (E_RNA) where: Base-Base interactions energy: -375.497 where: short stacking energy: -131.597 Base-Backbone interact. energy: -0.313 local terms energy: -130.481050 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -37.509 Dist. restrs. and SS energy: 2.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -475.004999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.004999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.613298 (E_RNA) where: Base-Base interactions energy: -365.491 where: short stacking energy: -136.531 Base-Backbone interact. energy: 0.558 local terms energy: -117.679672 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -34.922 Dist. restrs. and SS energy: 7.608 (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: 1 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -511.484074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.484074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.476185 (E_RNA) where: Base-Base interactions energy: -387.387 where: short stacking energy: -149.680 Base-Backbone interact. energy: -0.061 local terms energy: -125.028458 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -43.654 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -600.138828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.138828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.484941 (E_RNA) where: Base-Base interactions energy: -437.380 where: short stacking energy: -169.300 Base-Backbone interact. energy: -0.002 local terms energy: -163.103356 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -48.360 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: 3 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -588.014521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.014521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.510678 (E_RNA) where: Base-Base interactions energy: -425.835 where: short stacking energy: -164.330 Base-Backbone interact. energy: -0.001 local terms energy: -162.674734 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -51.116 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -582.942612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.942612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.037758 (E_RNA) where: Base-Base interactions energy: -431.768 where: short stacking energy: -164.949 Base-Backbone interact. energy: 0.400 local terms energy: -151.669983 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -50.866 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: 7 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -582.871900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.871900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.128248 (E_RNA) where: Base-Base interactions energy: -424.543 where: short stacking energy: -163.797 Base-Backbone interact. energy: -0.033 local terms energy: -158.552525 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -48.481 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: 4 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -577.669206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.669206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.312203 (E_RNA) where: Base-Base interactions energy: -421.588 where: short stacking energy: -157.570 Base-Backbone interact. energy: -0.043 local terms energy: -157.310981 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -48.654 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -563.183925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.183925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.694131 (E_RNA) where: Base-Base interactions energy: -415.858 where: short stacking energy: -159.546 Base-Backbone interact. energy: -0.036 local terms energy: -147.799752 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -47.639 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: 7, replica: 2 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -562.279219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.279219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.715611 (E_RNA) where: Base-Base interactions energy: -421.947 where: short stacking energy: -164.994 Base-Backbone interact. energy: -0.488 local terms energy: -140.280914 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -45.637 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -499.477217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.477217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.745243 (E_RNA) where: Base-Base interactions energy: -375.056 where: short stacking energy: -137.979 Base-Backbone interact. energy: -1.601 local terms energy: -127.088070 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -36.350 Dist. restrs. and SS energy: 4.268 (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: 5 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -490.312533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.312533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.284109 (E_RNA) where: Base-Base interactions energy: -356.098 where: short stacking energy: -126.884 Base-Backbone interact. energy: -0.449 local terms energy: -136.736453 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -33.235 Dist. restrs. and SS energy: 2.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -513.090219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.090219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.245168 (E_RNA) where: Base-Base interactions energy: -387.430 where: short stacking energy: -146.343 Base-Backbone interact. energy: -0.132 local terms energy: -125.683054 where: bonds (distance) C4'-P energy: -29.089 bonds (distance) P-C4' energy: -17.730 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -46.479 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -583.974751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.974751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.091692 (E_RNA) where: Base-Base interactions energy: -428.048 where: short stacking energy: -165.450 Base-Backbone interact. energy: -0.001 local terms energy: -156.043050 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -50.511 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: 10 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -589.051813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.051813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.381234 (E_RNA) where: Base-Base interactions energy: -430.587 where: short stacking energy: -166.446 Base-Backbone interact. energy: -0.021 local terms energy: -159.001445 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -51.485 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -587.333882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.333882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.164986 (E_RNA) where: Base-Base interactions energy: -424.898 where: short stacking energy: -164.955 Base-Backbone interact. energy: -0.004 local terms energy: -163.263095 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -48.051 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: 4, replica: 7 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -580.662799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.662799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.047351 (E_RNA) where: Base-Base interactions energy: -428.725 where: short stacking energy: -164.688 Base-Backbone interact. energy: -0.001 local terms energy: -152.320770 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -573.143376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.143376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.501336 (E_RNA) where: Base-Base interactions energy: -433.187 where: short stacking energy: -164.349 Base-Backbone interact. energy: -0.000 local terms energy: -140.314280 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -48.140 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: 8 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -559.243903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.243903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.617412 (E_RNA) where: Base-Base interactions energy: -411.216 where: short stacking energy: -157.131 Base-Backbone interact. energy: -0.065 local terms energy: -148.336187 where: bonds (distance) C4'-P energy: -29.578 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -47.606 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: 7, replica: 2 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -575.897486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.897486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.163428 (E_RNA) where: Base-Base interactions energy: -420.198 where: short stacking energy: -163.153 Base-Backbone interact. energy: -0.000 local terms energy: -155.964634 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -506.209871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.209871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.263732 (E_RNA) where: Base-Base interactions energy: -372.780 where: short stacking energy: -136.470 Base-Backbone interact. energy: -1.286 local terms energy: -136.197814 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -38.726 Dist. restrs. and SS energy: 4.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -506.208963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.208963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.618263 (E_RNA) where: Base-Base interactions energy: -391.273 where: short stacking energy: -145.106 Base-Backbone interact. energy: -0.846 local terms energy: -114.499755 where: bonds (distance) C4'-P energy: -12.320 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -41.707 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -487.848515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.848515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.442709 (E_RNA) where: Base-Base interactions energy: -365.139 where: short stacking energy: -131.029 Base-Backbone interact. energy: -0.118 local terms energy: -124.185946 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -34.052 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -587.111662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.111662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.674975 (E_RNA) where: Base-Base interactions energy: -438.338 where: short stacking energy: -170.327 Base-Backbone interact. energy: -0.123 local terms energy: -149.213805 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -597.000531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.000531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.192894 (E_RNA) where: Base-Base interactions energy: -436.953 where: short stacking energy: -162.633 Base-Backbone interact. energy: -0.043 local terms energy: -160.196682 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -50.595 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: 10 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -577.478119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.478119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.966965 (E_RNA) where: Base-Base interactions energy: -423.002 where: short stacking energy: -162.914 Base-Backbone interact. energy: -0.002 local terms energy: -155.474239 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -589.146492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.146492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.047717 (E_RNA) where: Base-Base interactions energy: -427.406 where: short stacking energy: -167.283 Base-Backbone interact. energy: -0.003 local terms energy: -162.639057 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -50.971 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -570.669395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.669395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.956237 (E_RNA) where: Base-Base interactions energy: -418.208 where: short stacking energy: -159.830 Base-Backbone interact. energy: -0.026 local terms energy: -152.722106 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -50.226 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -570.423590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.423590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.067709 (E_RNA) where: Base-Base interactions energy: -422.544 where: short stacking energy: -161.091 Base-Backbone interact. energy: -0.010 local terms energy: -148.513660 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -48.962 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -551.672914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.672914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.190898 (E_RNA) where: Base-Base interactions energy: -409.001 where: short stacking energy: -153.924 Base-Backbone interact. energy: -0.002 local terms energy: -143.187410 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -46.933 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: 8, replica: 1 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -529.559486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.559486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.184877 (E_RNA) where: Base-Base interactions energy: -382.048 where: short stacking energy: -142.326 Base-Backbone interact. energy: -0.223 local terms energy: -147.913564 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -47.695 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: 9, replica: 6 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -509.615895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.615895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.476571 (E_RNA) where: Base-Base interactions energy: -380.523 where: short stacking energy: -138.600 Base-Backbone interact. energy: -1.379 local terms energy: -133.575019 where: bonds (distance) C4'-P energy: -12.301 bonds (distance) P-C4' energy: -33.740 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -37.185 Dist. restrs. and SS energy: 5.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -494.715413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.715413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.546673 (E_RNA) where: Base-Base interactions energy: -364.554 where: short stacking energy: -133.911 Base-Backbone interact. energy: -0.341 local terms energy: -131.651798 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -37.415 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: 1, replica: 9 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -594.635497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.635497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.011463 (E_RNA) where: Base-Base interactions energy: -428.297 where: short stacking energy: -168.503 Base-Backbone interact. energy: -0.004 local terms energy: -166.710117 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -32.493 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -590.906212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.906212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.302060 (E_RNA) where: Base-Base interactions energy: -433.290 where: short stacking energy: -164.420 Base-Backbone interact. energy: -0.631 local terms energy: -157.380929 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -47.765 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: 4 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -592.300236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.300236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.856118 (E_RNA) where: Base-Base interactions energy: -424.526 where: short stacking energy: -166.975 Base-Backbone interact. energy: -0.001 local terms energy: -168.329198 where: bonds (distance) C4'-P energy: -31.194 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -51.059 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: 4, replica: 10 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -587.472470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.472470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.038430 (E_RNA) where: Base-Base interactions energy: -431.108 where: short stacking energy: -166.715 Base-Backbone interact. energy: -0.212 local terms energy: -156.718611 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -49.285 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: 5, replica: 2 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -576.021335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.021335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.293039 (E_RNA) where: Base-Base interactions energy: -420.925 where: short stacking energy: -159.832 Base-Backbone interact. energy: -0.616 local terms energy: -154.751890 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -559.160962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.160962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.406594 (E_RNA) where: Base-Base interactions energy: -414.808 where: short stacking energy: -160.156 Base-Backbone interact. energy: -0.001 local terms energy: -144.597486 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -530.712132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.712132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.224925 (E_RNA) where: Base-Base interactions energy: -403.943 where: short stacking energy: -148.630 Base-Backbone interact. energy: -0.055 local terms energy: -127.227355 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -42.972 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: 8, replica: 8 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -545.355945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.355945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.197602 (E_RNA) where: Base-Base interactions energy: -406.123 where: short stacking energy: -153.876 Base-Backbone interact. energy: -0.291 local terms energy: -139.783949 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -17.969 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -504.184956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.184956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.854804 (E_RNA) where: Base-Base interactions energy: -372.138 where: short stacking energy: -132.967 Base-Backbone interact. energy: -0.380 local terms energy: -132.336778 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -36.845 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -473.459162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.459162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.888184 (E_RNA) where: Base-Base interactions energy: -369.954 where: short stacking energy: -139.208 Base-Backbone interact. energy: -0.885 local terms energy: -105.049913 where: bonds (distance) C4'-P energy: -14.122 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -35.338 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: 9 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -603.796713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.796713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.244698 (E_RNA) where: Base-Base interactions energy: -441.864 where: short stacking energy: -170.743 Base-Backbone interact. energy: 1.542 local terms energy: -163.923664 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -52.115 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: 2, replica: 4 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -594.017656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.017656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.327104 (E_RNA) where: Base-Base interactions energy: -427.756 where: short stacking energy: -167.018 Base-Backbone interact. energy: -0.001 local terms energy: -166.676130 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -51.203 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -582.718932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.718932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.912889 (E_RNA) where: Base-Base interactions energy: -426.676 where: short stacking energy: -166.011 Base-Backbone interact. energy: -0.007 local terms energy: -156.230143 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -49.092 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: 10 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -589.836009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.836009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.118086 (E_RNA) where: Base-Base interactions energy: -430.762 where: short stacking energy: -166.629 Base-Backbone interact. energy: -0.022 local terms energy: -159.433043 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -574.468852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.468852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.698268 (E_RNA) where: Base-Base interactions energy: -422.137 where: short stacking energy: -167.535 Base-Backbone interact. energy: -0.002 local terms energy: -152.558865 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -567.162936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.162936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.695674 (E_RNA) where: Base-Base interactions energy: -421.341 where: short stacking energy: -157.747 Base-Backbone interact. energy: -0.001 local terms energy: -146.353648 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -537.710835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.710835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.185960 (E_RNA) where: Base-Base interactions energy: -391.220 where: short stacking energy: -144.810 Base-Backbone interact. energy: 0.945 local terms energy: -147.911106 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -42.892 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: 8, replica: 8 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -555.225024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.225024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.571401 (E_RNA) where: Base-Base interactions energy: -415.706 where: short stacking energy: -163.823 Base-Backbone interact. energy: -0.006 local terms energy: -139.859363 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -499.316729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.316729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.911946 (E_RNA) where: Base-Base interactions energy: -366.365 where: short stacking energy: -141.367 Base-Backbone interact. energy: -1.348 local terms energy: -135.199070 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -37.908 Dist. restrs. and SS energy: 3.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -470.485786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.485786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.864637 (E_RNA) where: Base-Base interactions energy: -358.717 where: short stacking energy: -133.815 Base-Backbone interact. energy: -0.963 local terms energy: -117.184974 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -37.558 Dist. restrs. and SS energy: 6.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -593.767539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.767539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.964262 (E_RNA) where: Base-Base interactions energy: -434.451 where: short stacking energy: -167.289 Base-Backbone interact. energy: -0.001 local terms energy: -159.512526 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -597.331433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.331433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.649494 (E_RNA) where: Base-Base interactions energy: -436.645 where: short stacking energy: -169.383 Base-Backbone interact. energy: -0.008 local terms energy: -160.996691 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -49.608 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: 328 Temperature: 1.000000 Total energy: -590.273903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.273903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.388435 (E_RNA) where: Base-Base interactions energy: -430.914 where: short stacking energy: -168.736 Base-Backbone interact. energy: -0.001 local terms energy: -159.473956 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -47.657 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -579.190620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.190620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.712811 (E_RNA) where: Base-Base interactions energy: -424.153 where: short stacking energy: -163.734 Base-Backbone interact. energy: -0.045 local terms energy: -155.514126 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -49.435 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: 7 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -567.003055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.003055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.344718 (E_RNA) where: Base-Base interactions energy: -416.046 where: short stacking energy: -161.248 Base-Backbone interact. energy: -0.286 local terms energy: -151.012963 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -31.025 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -567.227011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.227011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.738129 (E_RNA) where: Base-Base interactions energy: -418.247 where: short stacking energy: -161.957 Base-Backbone interact. energy: -0.414 local terms energy: -149.077160 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -48.146 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: 7, replica: 1 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -549.899398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.899398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.369099 (E_RNA) where: Base-Base interactions energy: -409.364 where: short stacking energy: -158.147 Base-Backbone interact. energy: -0.003 local terms energy: -141.002386 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -47.135 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: 328 Temperature: 1.250000 Total energy: -539.008634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.008634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.349665 (E_RNA) where: Base-Base interactions energy: -411.986 where: short stacking energy: -158.873 Base-Backbone interact. energy: -0.422 local terms energy: -126.941771 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -46.566 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -494.305642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.305642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.129584 (E_RNA) where: Base-Base interactions energy: -367.916 where: short stacking energy: -137.358 Base-Backbone interact. energy: -0.881 local terms energy: -127.333134 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -38.072 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -481.755759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.755759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.974487 (E_RNA) where: Base-Base interactions energy: -365.668 where: short stacking energy: -135.452 Base-Backbone interact. energy: -1.664 local terms energy: -121.641958 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -32.325 Dist. restrs. and SS energy: 7.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -594.238972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.238972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.578951 (E_RNA) where: Base-Base interactions energy: -437.759 where: short stacking energy: -167.424 Base-Backbone interact. energy: -0.009 local terms energy: -156.811224 where: bonds (distance) C4'-P energy: -28.009 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -50.631 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: 329 Temperature: 0.950000 Total energy: -590.548824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.548824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.266794 (E_RNA) where: Base-Base interactions energy: -430.890 where: short stacking energy: -173.866 Base-Backbone interact. energy: -0.001 local terms energy: -160.375430 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -588.791991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.791991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.922809 (E_RNA) where: Base-Base interactions energy: -427.995 where: short stacking energy: -168.594 Base-Backbone interact. energy: -0.159 local terms energy: -160.769391 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -51.356 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -583.523861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.523861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.144047 (E_RNA) where: Base-Base interactions energy: -427.691 where: short stacking energy: -163.472 Base-Backbone interact. energy: -0.020 local terms energy: -156.433447 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -48.326 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: 5, replica: 10 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -580.323869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.323869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.938807 (E_RNA) where: Base-Base interactions energy: -421.827 where: short stacking energy: -166.279 Base-Backbone interact. energy: -0.009 local terms energy: -159.101948 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -560.852130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.852130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.883650 (E_RNA) where: Base-Base interactions energy: -409.489 where: short stacking energy: -153.675 Base-Backbone interact. energy: -0.001 local terms energy: -152.393324 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -557.001133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.001133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.411511 (E_RNA) where: Base-Base interactions energy: -410.242 where: short stacking energy: -156.518 Base-Backbone interact. energy: -0.003 local terms energy: -147.166952 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -46.162 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -545.003962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.003962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.632562 (E_RNA) where: Base-Base interactions energy: -406.375 where: short stacking energy: -160.970 Base-Backbone interact. energy: -0.578 local terms energy: -138.679690 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -499.719610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.719610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.879296 (E_RNA) where: Base-Base interactions energy: -383.093 where: short stacking energy: -139.006 Base-Backbone interact. energy: 0.740 local terms energy: -118.526287 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -17.571 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -35.531 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: 10, replica: 6 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -469.902139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.902139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.360079 (E_RNA) where: Base-Base interactions energy: -351.083 where: short stacking energy: -121.508 Base-Backbone interact. energy: -1.030 local terms energy: -119.246762 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -16.387 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -38.733 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -594.838376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.838376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.980677 (E_RNA) where: Base-Base interactions energy: -437.915 where: short stacking energy: -166.372 Base-Backbone interact. energy: -0.001 local terms energy: -157.064122 where: bonds (distance) C4'-P energy: -30.554 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -50.914 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: 330 Temperature: 0.950000 Total energy: -594.757124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.757124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.901541 (E_RNA) where: Base-Base interactions energy: -431.921 where: short stacking energy: -168.022 Base-Backbone interact. energy: -0.000 local terms energy: -162.980561 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -48.212 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: 330 Temperature: 1.000000 Total energy: -595.230600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.230600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.747470 (E_RNA) where: Base-Base interactions energy: -435.454 where: short stacking energy: -170.530 Base-Backbone interact. energy: -0.157 local terms energy: -160.136658 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -48.876 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: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -584.487385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.487385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.785052 (E_RNA) where: Base-Base interactions energy: -420.288 where: short stacking energy: -163.611 Base-Backbone interact. energy: -0.245 local terms energy: -164.251924 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -51.099 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -579.248006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.248006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.945805 (E_RNA) where: Base-Base interactions energy: -430.658 where: short stacking energy: -160.207 Base-Backbone interact. energy: 0.607 local terms energy: -149.894436 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -561.345394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.345394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.874515 (E_RNA) where: Base-Base interactions energy: -414.359 where: short stacking energy: -159.777 Base-Backbone interact. energy: -0.003 local terms energy: -147.512510 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -555.857547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.857547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.920200 (E_RNA) where: Base-Base interactions energy: -407.015 where: short stacking energy: -159.445 Base-Backbone interact. energy: -0.001 local terms energy: -149.904785 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -47.341 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -555.673400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.673400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.269760 (E_RNA) where: Base-Base interactions energy: -402.686 where: short stacking energy: -149.204 Base-Backbone interact. energy: -0.014 local terms energy: -153.569936 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -49.684 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: 9, replica: 5 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -490.062735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.062735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.510208 (E_RNA) where: Base-Base interactions energy: -358.707 where: short stacking energy: -134.064 Base-Backbone interact. energy: 1.047 local terms energy: -136.849789 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -40.498 Dist. restrs. and SS energy: 4.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -462.933400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.933400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.264376 (E_RNA) where: Base-Base interactions energy: -339.397 where: short stacking energy: -121.616 Base-Backbone interact. energy: -1.696 local terms energy: -127.171621 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -34.299 Dist. restrs. and SS energy: 5.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -605.605257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.605257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.717585 (E_RNA) where: Base-Base interactions energy: -438.231 where: short stacking energy: -168.616 Base-Backbone interact. energy: -0.002 local terms energy: -167.484506 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -28.131 tors. eta vs tors. theta energy: -50.714 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -589.018200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.018200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.557941 (E_RNA) where: Base-Base interactions energy: -428.634 where: short stacking energy: -164.283 Base-Backbone interact. energy: -0.000 local terms energy: -160.923733 where: bonds (distance) C4'-P energy: -30.605 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -584.216388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.216388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.702031 (E_RNA) where: Base-Base interactions energy: -428.861 where: short stacking energy: -163.154 Base-Backbone interact. energy: -0.123 local terms energy: -155.718278 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -27.557 tors. eta vs tors. theta energy: -48.247 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -580.142541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.142541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.521228 (E_RNA) where: Base-Base interactions energy: -420.138 where: short stacking energy: -161.567 Base-Backbone interact. energy: -0.005 local terms energy: -160.377473 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -53.068 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: 9 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -568.675438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.675438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.101856 (E_RNA) where: Base-Base interactions energy: -421.478 where: short stacking energy: -158.917 Base-Backbone interact. energy: -0.123 local terms energy: -147.501219 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -564.644738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.644738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.883492 (E_RNA) where: Base-Base interactions energy: -404.208 where: short stacking energy: -152.659 Base-Backbone interact. energy: -0.007 local terms energy: -160.667871 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -552.005748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.005748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.164197 (E_RNA) where: Base-Base interactions energy: -403.327 where: short stacking energy: -155.797 Base-Backbone interact. energy: -0.013 local terms energy: -148.824518 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -47.250 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -552.209150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.209150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.873580 (E_RNA) where: Base-Base interactions energy: -402.621 where: short stacking energy: -156.913 Base-Backbone interact. energy: -0.021 local terms energy: -150.232104 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -47.296 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: 9, replica: 5 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -481.493237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.493237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.432045 (E_RNA) where: Base-Base interactions energy: -359.177 where: short stacking energy: -131.331 Base-Backbone interact. energy: 3.659 local terms energy: -130.913744 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -37.943 Dist. restrs. and SS energy: 4.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -485.124147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.124147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.602403 (E_RNA) where: Base-Base interactions energy: -369.542 where: short stacking energy: -137.650 Base-Backbone interact. energy: 1.019 local terms energy: -119.078771 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -13.740 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -40.705 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: 1, replica: 7 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -591.513240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.513240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.749566 (E_RNA) where: Base-Base interactions energy: -429.001 where: short stacking energy: -166.105 Base-Backbone interact. energy: -0.629 local terms energy: -162.119095 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -32.876 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -49.944 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -592.031925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.031925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.358679 (E_RNA) where: Base-Base interactions energy: -433.489 where: short stacking energy: -169.276 Base-Backbone interact. energy: -0.005 local terms energy: -158.863836 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -49.291 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: 1 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -585.762997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.762997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.206816 (E_RNA) where: Base-Base interactions energy: -426.439 where: short stacking energy: -165.970 Base-Backbone interact. energy: -0.008 local terms energy: -159.760051 where: bonds (distance) C4'-P energy: -30.790 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -49.594 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: 4, replica: 3 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -582.496308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.496308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.710619 (E_RNA) where: Base-Base interactions energy: -429.953 where: short stacking energy: -164.472 Base-Backbone interact. energy: -0.239 local terms energy: -152.518789 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -46.437 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: 9 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -576.412949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.412949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.851656 (E_RNA) where: Base-Base interactions energy: -425.394 where: short stacking energy: -165.861 Base-Backbone interact. energy: -0.005 local terms energy: -151.452454 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -48.178 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: 6, replica: 8 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -551.906601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.906601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.184424 (E_RNA) where: Base-Base interactions energy: -411.601 where: short stacking energy: -159.743 Base-Backbone interact. energy: -0.041 local terms energy: -140.541784 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -46.003 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -560.247162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.247162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.860031 (E_RNA) where: Base-Base interactions energy: -414.854 where: short stacking energy: -158.998 Base-Backbone interact. energy: -0.221 local terms energy: -145.785138 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -49.264 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: 2 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -553.903744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.903744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.463300 (E_RNA) where: Base-Base interactions energy: -408.425 where: short stacking energy: -161.482 Base-Backbone interact. energy: -0.157 local terms energy: -145.881001 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -50.225 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: 9, replica: 6 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -483.069159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.069159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.769525 (E_RNA) where: Base-Base interactions energy: -364.190 where: short stacking energy: -131.309 Base-Backbone interact. energy: 1.841 local terms energy: -126.475625 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -12.065 tors. eta vs tors. theta energy: -38.669 Dist. restrs. and SS energy: 5.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -478.498567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.498567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.511991 (E_RNA) where: Base-Base interactions energy: -369.340 where: short stacking energy: -134.826 Base-Backbone interact. energy: -0.390 local terms energy: -113.781696 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -15.221 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -38.647 Dist. restrs. and SS energy: 5.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -596.813095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.813095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.249648 (E_RNA) where: Base-Base interactions energy: -431.821 where: short stacking energy: -165.231 Base-Backbone interact. energy: -0.281 local terms energy: -165.147285 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -33.980 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -49.287 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: 4 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -587.912626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.912626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.861182 (E_RNA) where: Base-Base interactions energy: -420.409 where: short stacking energy: -160.537 Base-Backbone interact. energy: -0.294 local terms energy: -168.157899 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -50.977 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: 3, replica: 1 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -584.742781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.742781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.556700 (E_RNA) where: Base-Base interactions energy: -429.843 where: short stacking energy: -164.851 Base-Backbone interact. energy: -0.250 local terms energy: -155.463849 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -47.946 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: 4, replica: 9 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -579.602358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.602358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.378943 (E_RNA) where: Base-Base interactions energy: -427.227 where: short stacking energy: -163.352 Base-Backbone interact. energy: -0.004 local terms energy: -153.147970 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -47.493 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: 3 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -571.101247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.101247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.803662 (E_RNA) where: Base-Base interactions energy: -419.396 where: short stacking energy: -163.787 Base-Backbone interact. energy: -0.001 local terms energy: -152.406782 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -48.916 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: 6, replica: 10 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -563.670707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.670707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.816361 (E_RNA) where: Base-Base interactions energy: -420.672 where: short stacking energy: -161.481 Base-Backbone interact. energy: 1.089 local terms energy: -144.233628 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -547.483312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.483312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.941665 (E_RNA) where: Base-Base interactions energy: -411.189 where: short stacking energy: -154.401 Base-Backbone interact. energy: -0.008 local terms energy: -136.745118 where: bonds (distance) C4'-P energy: -14.316 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -49.459 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: 8, replica: 2 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -555.169988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.169988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.735194 (E_RNA) where: Base-Base interactions energy: -409.559 where: short stacking energy: -157.082 Base-Backbone interact. energy: -0.006 local terms energy: -146.444310 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.565 (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: 6 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -489.790283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.790283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.510487 (E_RNA) where: Base-Base interactions energy: -363.958 where: short stacking energy: -129.902 Base-Backbone interact. energy: 0.709 local terms energy: -131.261985 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -24.176 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -37.033 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: 5 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -478.212332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.212332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.898946 (E_RNA) where: Base-Base interactions energy: -356.017 where: short stacking energy: -126.330 Base-Backbone interact. energy: -0.828 local terms energy: -123.054170 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -34.268 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: 1, replica: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -595.281580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.281580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.550035 (E_RNA) where: Base-Base interactions energy: -443.980 where: short stacking energy: -176.982 Base-Backbone interact. energy: -0.002 local terms energy: -151.568445 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -48.512 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: 2, replica: 4 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -584.935813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.935813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.179060 (E_RNA) where: Base-Base interactions energy: -429.033 where: short stacking energy: -167.187 Base-Backbone interact. energy: -0.003 local terms energy: -156.142885 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -580.741094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.741094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.884253 (E_RNA) where: Base-Base interactions energy: -431.582 where: short stacking energy: -166.512 Base-Backbone interact. energy: -0.051 local terms energy: -149.251661 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -48.986 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: 1 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -583.588627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.588627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.145284 (E_RNA) where: Base-Base interactions energy: -424.744 where: short stacking energy: -167.530 Base-Backbone interact. energy: -0.000 local terms energy: -159.400455 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -48.748 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: 3 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -566.607207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.607207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.977484 (E_RNA) where: Base-Base interactions energy: -414.597 where: short stacking energy: -156.245 Base-Backbone interact. energy: -0.001 local terms energy: -152.379254 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -50.389 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: 10 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -571.020346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.020346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.559023 (E_RNA) where: Base-Base interactions energy: -413.205 where: short stacking energy: -155.131 Base-Backbone interact. energy: -0.318 local terms energy: -158.035450 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -51.201 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -547.488724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.488724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.627748 (E_RNA) where: Base-Base interactions energy: -408.078 where: short stacking energy: -152.526 Base-Backbone interact. energy: -0.001 local terms energy: -139.549042 where: bonds (distance) C4'-P energy: -10.704 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -43.879 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -547.084579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.084579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.664824 (E_RNA) where: Base-Base interactions energy: -412.650 where: short stacking energy: -155.703 Base-Backbone interact. energy: -0.008 local terms energy: -135.006820 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -47.988 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -489.707927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.707927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.598857 (E_RNA) where: Base-Base interactions energy: -357.649 where: short stacking energy: -130.568 Base-Backbone interact. energy: 0.297 local terms energy: -133.246859 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -39.644 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: 10, replica: 6 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -493.395289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.395289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.933208 (E_RNA) where: Base-Base interactions energy: -361.729 where: short stacking energy: -133.076 Base-Backbone interact. energy: -1.573 local terms energy: -131.630541 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -41.843 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -599.348498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.348498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.518155 (E_RNA) where: Base-Base interactions energy: -435.729 where: short stacking energy: -171.523 Base-Backbone interact. energy: -0.001 local terms energy: -163.788914 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -50.058 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: 9 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -586.010678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.010678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.175290 (E_RNA) where: Base-Base interactions energy: -427.829 where: short stacking energy: -168.962 Base-Backbone interact. energy: -0.004 local terms energy: -158.342174 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -28.217 tors. eta vs tors. theta energy: -48.207 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: 4 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -583.240550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.240550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.392331 (E_RNA) where: Base-Base interactions energy: -424.830 where: short stacking energy: -164.920 Base-Backbone interact. energy: -0.004 local terms energy: -159.058143 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -44.779 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -580.645772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.645772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.802956 (E_RNA) where: Base-Base interactions energy: -416.389 where: short stacking energy: -158.641 Base-Backbone interact. energy: -0.007 local terms energy: -164.406801 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -31.610 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -49.569 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: 3 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -558.523678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.523678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.296733 (E_RNA) where: Base-Base interactions energy: -409.789 where: short stacking energy: -161.423 Base-Backbone interact. energy: -0.001 local terms energy: -149.506667 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -46.892 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: 6, replica: 10 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -572.395717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.395717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.840400 (E_RNA) where: Base-Base interactions energy: -414.849 where: short stacking energy: -159.859 Base-Backbone interact. energy: -0.003 local terms energy: -157.988390 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -48.323 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: 2 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -557.265208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.265208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.738161 (E_RNA) where: Base-Base interactions energy: -403.852 where: short stacking energy: -148.608 Base-Backbone interact. energy: -0.001 local terms energy: -154.916041 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -543.649997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.649997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.236600 (E_RNA) where: Base-Base interactions energy: -408.813 where: short stacking energy: -155.169 Base-Backbone interact. energy: -0.086 local terms energy: -135.336927 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -44.840 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: 9, replica: 5 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -485.421055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.421055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.013583 (E_RNA) where: Base-Base interactions energy: -367.172 where: short stacking energy: -135.503 Base-Backbone interact. energy: -0.841 local terms energy: -121.000635 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -34.255 Dist. restrs. and SS energy: 3.593 (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: 6 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -490.800657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.800657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.125052 (E_RNA) where: Base-Base interactions energy: -377.445 where: short stacking energy: -139.029 Base-Backbone interact. energy: 0.280 local terms energy: -115.959963 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -21.609 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -40.964 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -589.859972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.859972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.521042 (E_RNA) where: Base-Base interactions energy: -430.732 where: short stacking energy: -169.955 Base-Backbone interact. energy: -0.042 local terms energy: -159.747246 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -598.773897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.773897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.343012 (E_RNA) where: Base-Base interactions energy: -432.723 where: short stacking energy: -169.157 Base-Backbone interact. energy: -0.002 local terms energy: -166.618452 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -33.947 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -585.869342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.869342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.105533 (E_RNA) where: Base-Base interactions energy: -422.512 where: short stacking energy: -164.736 Base-Backbone interact. energy: -0.140 local terms energy: -163.453184 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -577.562112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.562112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.751588 (E_RNA) where: Base-Base interactions energy: -423.078 where: short stacking energy: -160.567 Base-Backbone interact. energy: -0.190 local terms energy: -154.490681 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -48.267 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -568.800642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.800642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.139572 (E_RNA) where: Base-Base interactions energy: -425.652 where: short stacking energy: -164.497 Base-Backbone interact. energy: -0.648 local terms energy: -142.839400 where: bonds (distance) C4'-P energy: -14.043 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -46.874 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -546.305322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.305322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.284926 (E_RNA) where: Base-Base interactions energy: -405.877 where: short stacking energy: -153.302 Base-Backbone interact. energy: -0.053 local terms energy: -141.354779 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -46.956 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: 8 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -551.510036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.510036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.255383 (E_RNA) where: Base-Base interactions energy: -415.174 where: short stacking energy: -157.448 Base-Backbone interact. energy: -0.004 local terms energy: -137.076909 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -45.947 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: 8, replica: 2 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -559.413890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.413890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.641890 (E_RNA) where: Base-Base interactions energy: -410.639 where: short stacking energy: -158.941 Base-Backbone interact. energy: -0.143 local terms energy: -148.859796 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -494.314828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.314828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.226596 (E_RNA) where: Base-Base interactions energy: -370.558 where: short stacking energy: -132.971 Base-Backbone interact. energy: -0.910 local terms energy: -126.757985 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -17.810 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -38.693 Dist. restrs. and SS energy: 3.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -486.457789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.457789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.211444 (E_RNA) where: Base-Base interactions energy: -355.935 where: short stacking energy: -124.091 Base-Backbone interact. energy: -0.509 local terms energy: -131.767749 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -34.726 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -590.238422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.238422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.444710 (E_RNA) where: Base-Base interactions energy: -434.784 where: short stacking energy: -170.041 Base-Backbone interact. energy: -0.170 local terms energy: -155.491249 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -49.918 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: 7 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -600.287354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.287354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.476261 (E_RNA) where: Base-Base interactions energy: -438.785 where: short stacking energy: -169.749 Base-Backbone interact. energy: -0.007 local terms energy: -161.684275 where: bonds (distance) C4'-P energy: -30.683 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -586.929909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.929909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.151479 (E_RNA) where: Base-Base interactions energy: -425.735 where: short stacking energy: -166.252 Base-Backbone interact. energy: -0.011 local terms energy: -161.405560 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -583.195841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.195841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.648576 (E_RNA) where: Base-Base interactions energy: -428.559 where: short stacking energy: -161.710 Base-Backbone interact. energy: -0.403 local terms energy: -154.708179 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -567.931024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.931024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.307615 (E_RNA) where: Base-Base interactions energy: -420.540 where: short stacking energy: -158.083 Base-Backbone interact. energy: -0.026 local terms energy: -147.741393 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -48.889 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: 337 Temperature: 1.150000 Total energy: -564.523348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.523348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.680164 (E_RNA) where: Base-Base interactions energy: -416.758 where: short stacking energy: -159.530 Base-Backbone interact. energy: -0.007 local terms energy: -147.915384 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -46.857 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -540.899735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.899735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.767706 (E_RNA) where: Base-Base interactions energy: -400.130 where: short stacking energy: -151.344 Base-Backbone interact. energy: -0.406 local terms energy: -141.231922 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -555.065218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.065218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.229459 (E_RNA) where: Base-Base interactions energy: -417.213 where: short stacking energy: -160.692 Base-Backbone interact. energy: -0.003 local terms energy: -138.014220 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -16.746 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -477.013890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.013890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.367740 (E_RNA) where: Base-Base interactions energy: -359.189 where: short stacking energy: -135.816 Base-Backbone interact. energy: -0.123 local terms energy: -121.055602 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -20.092 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -38.055 Dist. restrs. and SS energy: 3.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -487.584308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.584308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.761547 (E_RNA) where: Base-Base interactions energy: -357.963 where: short stacking energy: -133.454 Base-Backbone interact. energy: -0.855 local terms energy: -134.943669 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -38.253 Dist. restrs. and SS energy: 6.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -596.040850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.040850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.346522 (E_RNA) where: Base-Base interactions energy: -428.393 where: short stacking energy: -160.883 Base-Backbone interact. energy: -0.122 local terms energy: -167.830991 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -31.776 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -51.654 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: 338 Temperature: 0.950000 Total energy: -594.013821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.013821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.754943 (E_RNA) where: Base-Base interactions energy: -429.881 where: short stacking energy: -169.493 Base-Backbone interact. energy: -0.000 local terms energy: -164.873789 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -28.166 tors. eta vs tors. theta energy: -50.510 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: 3, replica: 1 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -590.368862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.368862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.494788 (E_RNA) where: Base-Base interactions energy: -425.042 where: short stacking energy: -162.167 Base-Backbone interact. energy: -0.000 local terms energy: -165.452774 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -35.636 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -51.847 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: 338 Temperature: 1.050000 Total energy: -584.299522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.299522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.455595 (E_RNA) where: Base-Base interactions energy: -425.629 where: short stacking energy: -164.979 Base-Backbone interact. energy: -0.606 local terms energy: -158.220077 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -574.261292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.261292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.226121 (E_RNA) where: Base-Base interactions energy: -418.948 where: short stacking energy: -164.907 Base-Backbone interact. energy: -0.549 local terms energy: -155.729551 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -566.794319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.794319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.297163 (E_RNA) where: Base-Base interactions energy: -422.500 where: short stacking energy: -162.176 Base-Backbone interact. energy: -0.243 local terms energy: -144.553848 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -567.286049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.286049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.685603 (E_RNA) where: Base-Base interactions energy: -417.585 where: short stacking energy: -157.281 Base-Backbone interact. energy: -0.057 local terms energy: -152.156888 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.114 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -547.611683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.611683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.056535 (E_RNA) where: Base-Base interactions energy: -401.539 where: short stacking energy: -152.383 Base-Backbone interact. energy: -0.001 local terms energy: -146.516473 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -47.722 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: 9, replica: 5 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -477.812861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.812861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.030552 (E_RNA) where: Base-Base interactions energy: -360.556 where: short stacking energy: -132.512 Base-Backbone interact. energy: 1.074 local terms energy: -120.547852 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -21.044 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -37.864 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -468.899133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.899133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.434351 (E_RNA) where: Base-Base interactions energy: -349.648 where: short stacking energy: -128.628 Base-Backbone interact. energy: -1.459 local terms energy: -122.327162 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -35.972 Dist. restrs. and SS energy: 4.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -601.166607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.166607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.440360 (E_RNA) where: Base-Base interactions energy: -436.141 where: short stacking energy: -171.844 Base-Backbone interact. energy: -0.001 local terms energy: -165.298394 where: bonds (distance) C4'-P energy: -30.729 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -49.612 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: 1 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -591.167887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.167887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.961580 (E_RNA) where: Base-Base interactions energy: -423.749 where: short stacking energy: -168.345 Base-Backbone interact. energy: -0.001 local terms energy: -168.212276 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -47.398 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: 3, replica: 9 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -586.949724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.949724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.440876 (E_RNA) where: Base-Base interactions energy: -427.854 where: short stacking energy: -161.674 Base-Backbone interact. energy: -0.145 local terms energy: -159.441748 where: bonds (distance) C4'-P energy: -29.499 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -48.889 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: 4, replica: 4 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -593.780063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.780063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.166320 (E_RNA) where: Base-Base interactions energy: -437.025 where: short stacking energy: -164.529 Base-Backbone interact. energy: -0.004 local terms energy: -157.137223 where: bonds (distance) C4'-P energy: -31.931 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -48.028 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -584.188094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.188094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.573904 (E_RNA) where: Base-Base interactions energy: -423.321 where: short stacking energy: -158.339 Base-Backbone interact. energy: -0.001 local terms energy: -161.251512 where: bonds (distance) C4'-P energy: -32.557 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -48.730 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: 6, replica: 3 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -563.387630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.387630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.788072 (E_RNA) where: Base-Base interactions energy: -418.031 where: short stacking energy: -161.039 Base-Backbone interact. energy: -0.002 local terms energy: -146.963307 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -16.514 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.208 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -547.392963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.392963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.393579 (E_RNA) where: Base-Base interactions energy: -409.553 where: short stacking energy: -155.557 Base-Backbone interact. energy: -0.126 local terms energy: -137.714667 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -548.170906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.170906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.725620 (E_RNA) where: Base-Base interactions energy: -412.951 where: short stacking energy: -159.612 Base-Backbone interact. energy: -0.192 local terms energy: -135.583048 where: bonds (distance) C4'-P energy: -15.189 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -47.798 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -492.537756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.537756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.870686 (E_RNA) where: Base-Base interactions energy: -363.853 where: short stacking energy: -134.451 Base-Backbone interact. energy: -1.137 local terms energy: -130.881393 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -37.552 Dist. restrs. and SS energy: 3.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -482.220954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.220954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.992151 (E_RNA) where: Base-Base interactions energy: -360.952 where: short stacking energy: -126.346 Base-Backbone interact. energy: -0.289 local terms energy: -122.750389 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -34.986 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -600.867396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.867396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.192778 (E_RNA) where: Base-Base interactions energy: -434.802 where: short stacking energy: -168.372 Base-Backbone interact. energy: -0.001 local terms energy: -166.389776 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -52.349 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: 1 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -594.771906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.771906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.931404 (E_RNA) where: Base-Base interactions energy: -440.767 where: short stacking energy: -175.464 Base-Backbone interact. energy: -0.001 local terms energy: -154.523516 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -592.525721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.525721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.624390 (E_RNA) where: Base-Base interactions energy: -430.234 where: short stacking energy: -164.043 Base-Backbone interact. energy: -0.046 local terms energy: -162.343927 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -49.311 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -586.192659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.192659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.390589 (E_RNA) where: Base-Base interactions energy: -432.714 where: short stacking energy: -164.359 Base-Backbone interact. energy: -0.000 local terms energy: -153.676020 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -49.863 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: 3 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -568.089136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.089136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.651601 (E_RNA) where: Base-Base interactions energy: -414.455 where: short stacking energy: -165.835 Base-Backbone interact. energy: -0.240 local terms energy: -156.323829 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -47.626 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.367 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -563.411128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.411128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.771935 (E_RNA) where: Base-Base interactions energy: -422.193 where: short stacking energy: -162.959 Base-Backbone interact. energy: -0.124 local terms energy: -141.455234 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -12.045 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -49.536 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: 7, replica: 2 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -574.313664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.313664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.342966 (E_RNA) where: Base-Base interactions energy: -419.363 where: short stacking energy: -157.862 Base-Backbone interact. energy: -0.149 local terms energy: -155.831205 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -534.415513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.415513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.136708 (E_RNA) where: Base-Base interactions energy: -393.003 where: short stacking energy: -148.886 Base-Backbone interact. energy: -0.001 local terms energy: -142.132859 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -47.167 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: 340 Temperature: 1.300000 Total energy: -487.613359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.613359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.197348 (E_RNA) where: Base-Base interactions energy: -362.532 where: short stacking energy: -137.333 Base-Backbone interact. energy: -1.159 local terms energy: -126.506633 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -37.579 Dist. restrs. and SS energy: 2.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -483.726999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.726999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.492079 (E_RNA) where: Base-Base interactions energy: -358.529 where: short stacking energy: -131.764 Base-Backbone interact. energy: 0.155 local terms energy: -127.117882 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -36.135 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -608.256200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.256200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.374147 (E_RNA) where: Base-Base interactions energy: -440.416 where: short stacking energy: -173.015 Base-Backbone interact. energy: -0.124 local terms energy: -167.834245 where: bonds (distance) C4'-P energy: -29.668 bonds (distance) P-C4' energy: -32.795 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -51.164 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -597.382382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.382382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.062268 (E_RNA) where: Base-Base interactions energy: -426.597 where: short stacking energy: -165.509 Base-Backbone interact. energy: -0.001 local terms energy: -171.606740 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -35.674 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -51.046 Dist. restrs. and SS energy: 0.680 (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: 4 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -588.171229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.171229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.390172 (E_RNA) where: Base-Base interactions energy: -422.111 where: short stacking energy: -167.860 Base-Backbone interact. energy: -0.001 local terms energy: -166.277565 where: bonds (distance) C4'-P energy: -32.007 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -50.646 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: 3 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -569.598481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.598481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.696094 (E_RNA) where: Base-Base interactions energy: -416.699 where: short stacking energy: -154.463 Base-Backbone interact. energy: -0.333 local terms energy: -152.664142 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -31.649 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -50.942 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: 9 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -575.467668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.467668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.859648 (E_RNA) where: Base-Base interactions energy: -416.164 where: short stacking energy: -155.970 Base-Backbone interact. energy: -0.280 local terms energy: -159.415615 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -48.305 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: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -564.683479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.683479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.129898 (E_RNA) where: Base-Base interactions energy: -422.555 where: short stacking energy: -160.030 Base-Backbone interact. energy: -0.459 local terms energy: -142.116001 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -50.639 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -548.283765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.283765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.985527 (E_RNA) where: Base-Base interactions energy: -404.853 where: short stacking energy: -155.506 Base-Backbone interact. energy: -0.011 local terms energy: -144.548781 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -541.137070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.137070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.011698 (E_RNA) where: Base-Base interactions energy: -407.830 where: short stacking energy: -148.675 Base-Backbone interact. energy: -0.002 local terms energy: -134.179409 where: bonds (distance) C4'-P energy: -13.791 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -48.915 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: 9, replica: 5 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -500.902299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.902299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.798622 (E_RNA) where: Base-Base interactions energy: -374.209 where: short stacking energy: -142.012 Base-Backbone interact. energy: 0.747 local terms energy: -129.336622 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -38.300 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -493.975220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.975220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.034872 (E_RNA) where: Base-Base interactions energy: -366.926 where: short stacking energy: -132.920 Base-Backbone interact. energy: -0.621 local terms energy: -127.948706 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -18.294 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -37.576 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -598.646434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.646434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.941174 (E_RNA) where: Base-Base interactions energy: -430.060 where: short stacking energy: -171.673 Base-Backbone interact. energy: -0.001 local terms energy: -168.880121 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -50.701 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -604.716608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.716608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.167754 (E_RNA) where: Base-Base interactions energy: -447.412 where: short stacking energy: -170.987 Base-Backbone interact. energy: -0.000 local terms energy: -157.755200 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -50.632 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: 4 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -583.881278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.881278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.487152 (E_RNA) where: Base-Base interactions energy: -429.283 where: short stacking energy: -169.313 Base-Backbone interact. energy: -0.239 local terms energy: -154.964391 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -49.544 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: 3 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -570.946933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.946933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.828841 (E_RNA) where: Base-Base interactions energy: -420.586 where: short stacking energy: -157.898 Base-Backbone interact. energy: -0.014 local terms energy: -154.006378 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.777 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -570.521581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.521581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.711899 (E_RNA) where: Base-Base interactions energy: -423.074 where: short stacking energy: -165.422 Base-Backbone interact. energy: -0.299 local terms energy: -147.339482 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -585.841765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.841765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.232656 (E_RNA) where: Base-Base interactions energy: -417.964 where: short stacking energy: -162.175 Base-Backbone interact. energy: -0.001 local terms energy: -168.267069 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -52.624 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -561.724569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.724569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.952705 (E_RNA) where: Base-Base interactions energy: -413.892 where: short stacking energy: -159.101 Base-Backbone interact. energy: -0.125 local terms energy: -147.934992 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -541.490964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.490964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.905547 (E_RNA) where: Base-Base interactions energy: -394.193 where: short stacking energy: -154.272 Base-Backbone interact. energy: -0.005 local terms energy: -148.743309 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -513.205772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.205772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.080696 (E_RNA) where: Base-Base interactions energy: -377.760 where: short stacking energy: -133.668 Base-Backbone interact. energy: -0.889 local terms energy: -135.431897 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -40.503 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: 10, replica: 5 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -468.906824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.906824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.478419 (E_RNA) where: Base-Base interactions energy: -357.231 where: short stacking energy: -125.260 Base-Backbone interact. energy: 0.466 local terms energy: -115.714086 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -33.197 Dist. restrs. and SS energy: 3.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -594.682224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.682224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.993898 (E_RNA) where: Base-Base interactions energy: -427.825 where: short stacking energy: -163.130 Base-Backbone interact. energy: -0.000 local terms energy: -167.168676 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -33.415 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -596.387696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.387696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.185274 (E_RNA) where: Base-Base interactions energy: -430.408 where: short stacking energy: -166.743 Base-Backbone interact. energy: -0.005 local terms energy: -166.772220 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -51.281 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: 3, replica: 4 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -579.512113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.512113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.525432 (E_RNA) where: Base-Base interactions energy: -426.991 where: short stacking energy: -157.664 Base-Backbone interact. energy: -0.001 local terms energy: -152.532998 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -47.957 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -578.024045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.024045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.507840 (E_RNA) where: Base-Base interactions energy: -430.498 where: short stacking energy: -162.165 Base-Backbone interact. energy: -0.004 local terms energy: -148.005790 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -563.756320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.756320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.930213 (E_RNA) where: Base-Base interactions energy: -424.211 where: short stacking energy: -159.868 Base-Backbone interact. energy: -0.123 local terms energy: -140.484132 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -47.249 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -575.244141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.244141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.653473 (E_RNA) where: Base-Base interactions energy: -423.295 where: short stacking energy: -160.693 Base-Backbone interact. energy: -0.000 local terms energy: -152.358534 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -47.878 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -565.146348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.146348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.702521 (E_RNA) where: Base-Base interactions energy: -408.477 where: short stacking energy: -160.697 Base-Backbone interact. energy: -0.280 local terms energy: -156.945595 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -47.928 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -562.549236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.549236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.462967 (E_RNA) where: Base-Base interactions energy: -405.834 where: short stacking energy: -157.261 Base-Backbone interact. energy: -0.001 local terms energy: -157.627881 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -489.741476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.741476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.381651 (E_RNA) where: Base-Base interactions energy: -366.843 where: short stacking energy: -132.757 Base-Backbone interact. energy: 2.374 local terms energy: -130.913573 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -40.184 Dist. restrs. and SS energy: 5.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -469.942497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.942497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.656229 (E_RNA) where: Base-Base interactions energy: -357.912 where: short stacking energy: -130.215 Base-Backbone interact. energy: -0.181 local terms energy: -115.563682 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -18.725 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -35.711 Dist. restrs. and SS energy: 3.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -603.024713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.024713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.271830 (E_RNA) where: Base-Base interactions energy: -436.579 where: short stacking energy: -170.687 Base-Backbone interact. energy: -0.122 local terms energy: -166.570458 where: bonds (distance) C4'-P energy: -31.629 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -50.158 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: 2, replica: 7 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -599.520949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.520949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.772263 (E_RNA) where: Base-Base interactions energy: -433.124 where: short stacking energy: -166.345 Base-Backbone interact. energy: -0.001 local terms energy: -166.647549 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -33.125 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -51.790 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -575.249286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.249286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.584088 (E_RNA) where: Base-Base interactions energy: -420.895 where: short stacking energy: -162.076 Base-Backbone interact. energy: -0.000 local terms energy: -154.688575 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -47.793 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -572.631493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.631493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.950560 (E_RNA) where: Base-Base interactions energy: -419.965 where: short stacking energy: -162.098 Base-Backbone interact. energy: -0.041 local terms energy: -152.944226 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -46.751 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -583.485111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.485111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.288602 (E_RNA) where: Base-Base interactions energy: -423.844 where: short stacking energy: -164.444 Base-Backbone interact. energy: -0.001 local terms energy: -160.443267 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -50.594 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -567.306288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.306288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.665813 (E_RNA) where: Base-Base interactions energy: -425.271 where: short stacking energy: -164.211 Base-Backbone interact. energy: -0.005 local terms energy: -142.390240 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -47.833 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -550.981699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.981699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.324022 (E_RNA) where: Base-Base interactions energy: -408.613 where: short stacking energy: -157.244 Base-Backbone interact. energy: -0.007 local terms energy: -142.704183 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -558.458023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.458023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.991863 (E_RNA) where: Base-Base interactions energy: -409.353 where: short stacking energy: -159.493 Base-Backbone interact. energy: -0.000 local terms energy: -149.638962 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -49.857 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: 9, replica: 6 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -475.960355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.960355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.388017 (E_RNA) where: Base-Base interactions energy: -375.196 where: short stacking energy: -133.152 Base-Backbone interact. energy: -0.236 local terms energy: -111.408121 where: bonds (distance) C4'-P energy: -17.654 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -17.141 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -32.736 Dist. restrs. and SS energy: 8.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.453 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -443.833827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.833827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.624555 (E_RNA) where: Base-Base interactions energy: -339.338 where: short stacking energy: -128.459 Base-Backbone interact. energy: -0.323 local terms energy: -110.963374 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -35.786 Dist. restrs. and SS energy: 6.791 (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: 1 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -600.364476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.364476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.581839 (E_RNA) where: Base-Base interactions energy: -430.126 where: short stacking energy: -165.928 Base-Backbone interact. energy: -0.000 local terms energy: -173.170095 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -28.676 tors. eta vs tors. theta energy: -51.842 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.715 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -603.838776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.838776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.213829 (E_RNA) where: Base-Base interactions energy: -432.771 where: short stacking energy: -163.545 Base-Backbone interact. energy: -0.002 local terms energy: -171.440854 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -582.276648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.276648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.679183 (E_RNA) where: Base-Base interactions energy: -423.715 where: short stacking energy: -166.480 Base-Backbone interact. energy: -0.001 local terms energy: -158.963028 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -49.970 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: 9 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -594.722250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.722250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.741809 (E_RNA) where: Base-Base interactions energy: -441.468 where: short stacking energy: -166.290 Base-Backbone interact. energy: -0.001 local terms energy: -154.272637 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -50.951 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -569.964170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.964170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.083636 (E_RNA) where: Base-Base interactions energy: -422.066 where: short stacking energy: -165.142 Base-Backbone interact. energy: -0.001 local terms energy: -149.016502 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -578.898778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.898778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.486089 (E_RNA) where: Base-Base interactions energy: -426.385 where: short stacking energy: -164.053 Base-Backbone interact. energy: -0.003 local terms energy: -154.325709 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.227 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -560.807354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.807354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.372969 (E_RNA) where: Base-Base interactions energy: -410.029 where: short stacking energy: -153.116 Base-Backbone interact. energy: -0.042 local terms energy: -151.301943 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -48.843 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: 8, replica: 10 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -560.562561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.562561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.339397 (E_RNA) where: Base-Base interactions energy: -416.417 where: short stacking energy: -160.684 Base-Backbone interact. energy: -0.005 local terms energy: -144.916831 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -478.168883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.168883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.514621 (E_RNA) where: Base-Base interactions energy: -355.307 where: short stacking energy: -126.610 Base-Backbone interact. energy: -0.883 local terms energy: -124.324964 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -34.181 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -467.865627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.865627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.241950 (E_RNA) where: Base-Base interactions energy: -349.020 where: short stacking energy: -134.937 Base-Backbone interact. energy: 0.961 local terms energy: -125.182102 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -17.915 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -38.716 Dist. restrs. and SS energy: 5.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -602.872757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.872757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.353130 (E_RNA) where: Base-Base interactions energy: -432.535 where: short stacking energy: -168.030 Base-Backbone interact. energy: -0.001 local terms energy: -170.817338 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -36.963 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -49.578 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: 2, replica: 1 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -595.741340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.741340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.911880 (E_RNA) where: Base-Base interactions energy: -431.955 where: short stacking energy: -166.508 Base-Backbone interact. energy: -0.002 local terms energy: -163.954834 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -51.385 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: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -590.652592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.652592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.763429 (E_RNA) where: Base-Base interactions energy: -430.424 where: short stacking energy: -170.041 Base-Backbone interact. energy: -0.247 local terms energy: -160.093134 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -35.004 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -51.070 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: 346 Temperature: 1.050000 Total energy: -583.864815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.864815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.048125 (E_RNA) where: Base-Base interactions energy: -431.447 where: short stacking energy: -169.707 Base-Backbone interact. energy: -0.001 local terms energy: -152.600696 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -582.406388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.406388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.767736 (E_RNA) where: Base-Base interactions energy: -431.549 where: short stacking energy: -169.393 Base-Backbone interact. energy: -0.005 local terms energy: -151.214661 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -49.362 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: 346 Temperature: 1.150000 Total energy: -558.710386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.710386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.888044 (E_RNA) where: Base-Base interactions energy: -416.754 where: short stacking energy: -160.743 Base-Backbone interact. energy: -0.009 local terms energy: -142.125209 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -555.293677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.293677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.777686 (E_RNA) where: Base-Base interactions energy: -407.788 where: short stacking energy: -146.275 Base-Backbone interact. energy: 0.419 local terms energy: -148.409089 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -47.641 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -548.765849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.765849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.168117 (E_RNA) where: Base-Base interactions energy: -420.090 where: short stacking energy: -161.952 Base-Backbone interact. energy: -0.303 local terms energy: -128.775566 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -9.278 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -486.854868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.854868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.720499 (E_RNA) where: Base-Base interactions energy: -363.927 where: short stacking energy: -133.560 Base-Backbone interact. energy: -0.854 local terms energy: -128.467612 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -37.726 Dist. restrs. and SS energy: 4.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.528 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -502.139127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.139127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.498385 (E_RNA) where: Base-Base interactions energy: -374.304 where: short stacking energy: -139.795 Base-Backbone interact. energy: 0.037 local terms energy: -129.231817 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -16.519 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -37.650 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -606.303719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.303719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.524182 (E_RNA) where: Base-Base interactions energy: -436.315 where: short stacking energy: -170.005 Base-Backbone interact. energy: -0.001 local terms energy: -170.208949 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -51.432 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: 9 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -592.351354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.351354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.743015 (E_RNA) where: Base-Base interactions energy: -428.465 where: short stacking energy: -165.397 Base-Backbone interact. energy: -0.008 local terms energy: -164.270097 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -50.852 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: 3, replica: 1 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -591.970389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.970389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.238205 (E_RNA) where: Base-Base interactions energy: -434.563 where: short stacking energy: -167.138 Base-Backbone interact. energy: -0.156 local terms energy: -157.519582 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -569.860363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.860363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.693920 (E_RNA) where: Base-Base interactions energy: -419.088 where: short stacking energy: -162.569 Base-Backbone interact. energy: -0.005 local terms energy: -152.465762 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -47.708 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -568.617937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.617937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.072338 (E_RNA) where: Base-Base interactions energy: -423.727 where: short stacking energy: -164.265 Base-Backbone interact. energy: -0.042 local terms energy: -145.302628 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -48.037 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -556.439589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.439589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.713134 (E_RNA) where: Base-Base interactions energy: -409.367 where: short stacking energy: -157.121 Base-Backbone interact. energy: -0.741 local terms energy: -146.604956 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -50.634 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -556.408347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.408347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.948111 (E_RNA) where: Base-Base interactions energy: -410.397 where: short stacking energy: -152.207 Base-Backbone interact. energy: -0.004 local terms energy: -146.547381 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -47.436 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: 2 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -555.011827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.011827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.392247 (E_RNA) where: Base-Base interactions energy: -409.188 where: short stacking energy: -158.230 Base-Backbone interact. energy: -0.280 local terms energy: -145.924271 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -483.894177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.894177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.503201 (E_RNA) where: Base-Base interactions energy: -371.184 where: short stacking energy: -138.985 Base-Backbone interact. energy: 6.447 local terms energy: -124.569974 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -35.540 Dist. restrs. and SS energy: 4.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -481.670030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.670030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.614607 (E_RNA) where: Base-Base interactions energy: -362.698 where: short stacking energy: -133.297 Base-Backbone interact. energy: -0.389 local terms energy: -119.527254 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -35.107 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: 1, replica: 7 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -599.362125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.362125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.820890 (E_RNA) where: Base-Base interactions energy: -434.943 where: short stacking energy: -168.381 Base-Backbone interact. energy: -0.001 local terms energy: -164.877622 where: bonds (distance) C4'-P energy: -32.487 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -50.682 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: 9 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -599.149599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.149599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.279726 (E_RNA) where: Base-Base interactions energy: -439.224 where: short stacking energy: -172.591 Base-Backbone interact. energy: -0.041 local terms energy: -160.014547 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -53.173 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: 1 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -581.365967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.365967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.627442 (E_RNA) where: Base-Base interactions energy: -429.481 where: short stacking energy: -162.088 Base-Backbone interact. energy: -0.002 local terms energy: -152.144347 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -49.394 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: 3 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -585.835829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.835829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.108145 (E_RNA) where: Base-Base interactions energy: -439.407 where: short stacking energy: -168.352 Base-Backbone interact. energy: -0.001 local terms energy: -146.987934 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -565.886038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.886038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.528393 (E_RNA) where: Base-Base interactions energy: -422.063 where: short stacking energy: -161.296 Base-Backbone interact. energy: -0.005 local terms energy: -144.805947 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -47.325 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -567.113490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.113490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.415531 (E_RNA) where: Base-Base interactions energy: -416.341 where: short stacking energy: -158.950 Base-Backbone interact. energy: -0.575 local terms energy: -150.500413 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -48.398 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -563.661759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.661759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.275532 (E_RNA) where: Base-Base interactions energy: -425.331 where: short stacking energy: -163.108 Base-Backbone interact. energy: -0.001 local terms energy: -138.942623 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -545.404647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.404647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.667658 (E_RNA) where: Base-Base interactions energy: -412.201 where: short stacking energy: -154.539 Base-Backbone interact. energy: -0.003 local terms energy: -133.463260 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -44.941 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -498.927728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.927728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.342522 (E_RNA) where: Base-Base interactions energy: -364.756 where: short stacking energy: -135.442 Base-Backbone interact. energy: -0.629 local terms energy: -136.957651 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -35.929 Dist. restrs. and SS energy: 3.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -467.824770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.824770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.641641 (E_RNA) where: Base-Base interactions energy: -358.976 where: short stacking energy: -134.122 Base-Backbone interact. energy: 2.733 local terms energy: -118.399531 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -35.447 Dist. restrs. and SS energy: 6.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -604.691806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.691806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.040279 (E_RNA) where: Base-Base interactions energy: -443.489 where: short stacking energy: -176.272 Base-Backbone interact. energy: -0.446 local terms energy: -161.105013 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -49.852 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -593.437201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.437201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.956397 (E_RNA) where: Base-Base interactions energy: -433.642 where: short stacking energy: -165.856 Base-Backbone interact. energy: -0.042 local terms energy: -160.272678 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -51.064 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -587.220377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.220377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.316488 (E_RNA) where: Base-Base interactions energy: -425.125 where: short stacking energy: -164.227 Base-Backbone interact. energy: -0.006 local terms energy: -162.185182 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -52.225 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -571.331975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.331975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.914946 (E_RNA) where: Base-Base interactions energy: -420.118 where: short stacking energy: -161.314 Base-Backbone interact. energy: -0.126 local terms energy: -151.670507 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -585.863859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.863859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.352402 (E_RNA) where: Base-Base interactions energy: -429.463 where: short stacking energy: -163.063 Base-Backbone interact. energy: -0.290 local terms energy: -157.717847 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -573.019425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.019425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.488071 (E_RNA) where: Base-Base interactions energy: -418.950 where: short stacking energy: -165.255 Base-Backbone interact. energy: -0.003 local terms energy: -154.535644 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -543.411011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.411011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.813544 (E_RNA) where: Base-Base interactions energy: -407.721 where: short stacking energy: -153.653 Base-Backbone interact. energy: -0.004 local terms energy: -136.088008 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -45.495 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: 8, replica: 8 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -554.521722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.521722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.626060 (E_RNA) where: Base-Base interactions energy: -407.195 where: short stacking energy: -161.312 Base-Backbone interact. energy: -0.001 local terms energy: -148.430741 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -46.171 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: 9, replica: 6 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -487.072116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.072116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.669492 (E_RNA) where: Base-Base interactions energy: -376.162 where: short stacking energy: -136.991 Base-Backbone interact. energy: -0.056 local terms energy: -115.451918 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -16.500 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -34.182 Dist. restrs. and SS energy: 4.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -482.010992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.010992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.031699 (E_RNA) where: Base-Base interactions energy: -367.639 where: short stacking energy: -134.052 Base-Backbone interact. energy: 1.812 local terms energy: -119.205493 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -35.986 Dist. restrs. and SS energy: 3.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -599.153720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.153720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.382863 (E_RNA) where: Base-Base interactions energy: -431.466 where: short stacking energy: -160.213 Base-Backbone interact. energy: -0.622 local terms energy: -167.295287 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -593.216387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.216387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.258659 (E_RNA) where: Base-Base interactions energy: -431.410 where: short stacking energy: -167.309 Base-Backbone interact. energy: -0.001 local terms energy: -161.847348 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -51.110 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: 10 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -587.671259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.671259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.065299 (E_RNA) where: Base-Base interactions energy: -428.320 where: short stacking energy: -164.705 Base-Backbone interact. energy: -0.241 local terms energy: -159.504614 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -48.779 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: 9 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -580.298720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.298720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.361176 (E_RNA) where: Base-Base interactions energy: -425.103 where: short stacking energy: -163.331 Base-Backbone interact. energy: -0.001 local terms energy: -155.256746 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -48.403 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -579.181619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.181619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.360307 (E_RNA) where: Base-Base interactions energy: -418.606 where: short stacking energy: -160.179 Base-Backbone interact. energy: -0.002 local terms energy: -160.752982 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -32.298 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -569.902734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.902734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.099426 (E_RNA) where: Base-Base interactions energy: -421.347 where: short stacking energy: -163.045 Base-Backbone interact. energy: -0.001 local terms energy: -150.768469 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -51.653 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.017 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -565.154458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.154458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.784038 (E_RNA) where: Base-Base interactions energy: -403.866 where: short stacking energy: -153.350 Base-Backbone interact. energy: -0.001 local terms energy: -161.916814 where: bonds (distance) C4'-P energy: -29.507 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -28.259 tors. eta vs tors. theta energy: -47.944 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: 4 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -553.545416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.545416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.651555 (E_RNA) where: Base-Base interactions energy: -415.234 where: short stacking energy: -154.420 Base-Backbone interact. energy: -0.138 local terms energy: -138.279933 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -479.389611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.389611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.267765 (E_RNA) where: Base-Base interactions energy: -357.519 where: short stacking energy: -129.951 Base-Backbone interact. energy: -1.855 local terms energy: -121.893533 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -31.302 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -476.067363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.067363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.339927 (E_RNA) where: Base-Base interactions energy: -356.619 where: short stacking energy: -126.283 Base-Backbone interact. energy: -0.479 local terms energy: -127.241666 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -39.351 Dist. restrs. and SS energy: 8.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -601.682931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.682931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.879969 (E_RNA) where: Base-Base interactions energy: -435.989 where: short stacking energy: -165.143 Base-Backbone interact. energy: 0.801 local terms energy: -166.692016 where: bonds (distance) C4'-P energy: -32.549 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -50.444 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: 2, replica: 7 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -595.815356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.815356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.999369 (E_RNA) where: Base-Base interactions energy: -431.135 where: short stacking energy: -167.691 Base-Backbone interact. energy: -0.001 local terms energy: -164.863870 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -50.126 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: 10 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -579.497883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.497883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.129150 (E_RNA) where: Base-Base interactions energy: -417.599 where: short stacking energy: -158.159 Base-Backbone interact. energy: 0.058 local terms energy: -162.588106 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -586.822030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.822030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.441898 (E_RNA) where: Base-Base interactions energy: -425.343 where: short stacking energy: -166.964 Base-Backbone interact. energy: -0.002 local terms energy: -162.097083 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -32.569 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -49.719 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: 5, replica: 2 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -569.456668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.456668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.801426 (E_RNA) where: Base-Base interactions energy: -411.622 where: short stacking energy: -160.272 Base-Backbone interact. energy: -0.003 local terms energy: -158.176193 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -51.480 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -563.718675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.718675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.744088 (E_RNA) where: Base-Base interactions energy: -412.723 where: short stacking energy: -160.552 Base-Backbone interact. energy: -0.213 local terms energy: -151.808372 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -48.303 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -551.529101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.529101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.130239 (E_RNA) where: Base-Base interactions energy: -405.615 where: short stacking energy: -150.732 Base-Backbone interact. energy: -0.001 local terms energy: -149.728986 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.214 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -552.834628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.834628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.145822 (E_RNA) where: Base-Base interactions energy: -404.006 where: short stacking energy: -155.965 Base-Backbone interact. energy: -0.165 local terms energy: -148.975086 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -493.081457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.081457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.582258 (E_RNA) where: Base-Base interactions energy: -363.436 where: short stacking energy: -133.436 Base-Backbone interact. energy: 3.232 local terms energy: -134.378274 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -39.311 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -486.849932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.849932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.543573 (E_RNA) where: Base-Base interactions energy: -368.984 where: short stacking energy: -141.182 Base-Backbone interact. energy: -2.201 local terms energy: -120.359068 where: bonds (distance) C4'-P energy: -15.603 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -37.748 Dist. restrs. and SS energy: 4.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -602.933578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.933578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.462287 (E_RNA) where: Base-Base interactions energy: -433.937 where: short stacking energy: -172.951 Base-Backbone interact. energy: -0.001 local terms energy: -169.524087 where: bonds (distance) C4'-P energy: -31.852 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -50.910 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: 2, replica: 1 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -597.586759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.586759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.642553 (E_RNA) where: Base-Base interactions energy: -439.637 where: short stacking energy: -168.111 Base-Backbone interact. energy: 0.113 local terms energy: -158.118790 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -583.716547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.716547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.519415 (E_RNA) where: Base-Base interactions energy: -429.993 where: short stacking energy: -165.514 Base-Backbone interact. energy: 0.405 local terms energy: -154.930971 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -49.005 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: 9 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -586.429190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.429190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.660113 (E_RNA) where: Base-Base interactions energy: -430.434 where: short stacking energy: -164.971 Base-Backbone interact. energy: -0.016 local terms energy: -156.209948 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -50.400 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: 8 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -586.967607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.967607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.369723 (E_RNA) where: Base-Base interactions energy: -429.537 where: short stacking energy: -164.375 Base-Backbone interact. energy: -0.005 local terms energy: -157.827788 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -48.903 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: 2 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -563.966282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.966282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.224845 (E_RNA) where: Base-Base interactions energy: -415.174 where: short stacking energy: -155.719 Base-Backbone interact. energy: 0.296 local terms energy: -149.346427 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -50.149 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: 7, replica: 4 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -557.096246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.096246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.340202 (E_RNA) where: Base-Base interactions energy: -409.634 where: short stacking energy: -154.820 Base-Backbone interact. energy: -0.731 local terms energy: -147.396711 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -553.318395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.318395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.051531 (E_RNA) where: Base-Base interactions energy: -406.301 where: short stacking energy: -153.579 Base-Backbone interact. energy: -0.006 local terms energy: -147.744733 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -47.894 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: 9, replica: 6 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -479.425484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.425484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.366086 (E_RNA) where: Base-Base interactions energy: -365.317 where: short stacking energy: -133.335 Base-Backbone interact. energy: -0.648 local terms energy: -119.400645 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -35.724 Dist. restrs. and SS energy: 5.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -487.519513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.519513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.793004 (E_RNA) where: Base-Base interactions energy: -362.529 where: short stacking energy: -134.142 Base-Backbone interact. energy: -0.573 local terms energy: -125.690675 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -39.996 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -600.462749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.462749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.758588 (E_RNA) where: Base-Base interactions energy: -438.594 where: short stacking energy: -166.174 Base-Backbone interact. energy: -0.011 local terms energy: -162.154111 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -51.852 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -598.367828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.367828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.753765 (E_RNA) where: Base-Base interactions energy: -432.567 where: short stacking energy: -168.794 Base-Backbone interact. energy: -0.004 local terms energy: -166.182826 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -36.018 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -49.396 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: 10 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -576.451742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.451742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.039206 (E_RNA) where: Base-Base interactions energy: -417.649 where: short stacking energy: -160.352 Base-Backbone interact. energy: -0.045 local terms energy: -159.346091 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -48.091 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: 4, replica: 8 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -573.894454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.894454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.288887 (E_RNA) where: Base-Base interactions energy: -419.769 where: short stacking energy: -162.971 Base-Backbone interact. energy: -0.002 local terms energy: -154.518086 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -49.384 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: 9 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -569.193359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.193359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.935995 (E_RNA) where: Base-Base interactions energy: -414.961 where: short stacking energy: -156.134 Base-Backbone interact. energy: -0.212 local terms energy: -154.762900 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -48.046 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: 6, replica: 2 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -560.195298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.195298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.411202 (E_RNA) where: Base-Base interactions energy: -410.285 where: short stacking energy: -158.453 Base-Backbone interact. energy: -0.008 local terms energy: -150.118665 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -47.522 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: 4 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -555.906611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.906611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.362079 (E_RNA) where: Base-Base interactions energy: -417.825 where: short stacking energy: -155.780 Base-Backbone interact. energy: -0.002 local terms energy: -139.596498 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -554.132421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.132421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.630365 (E_RNA) where: Base-Base interactions energy: -410.547 where: short stacking energy: -160.737 Base-Backbone interact. energy: -0.569 local terms energy: -143.514533 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -46.593 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: 9, replica: 6 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -508.658966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.658966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.923823 (E_RNA) where: Base-Base interactions energy: -387.962 where: short stacking energy: -138.781 Base-Backbone interact. energy: -0.565 local terms energy: -124.397735 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -37.873 Dist. restrs. and SS energy: 4.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -494.691133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.691133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.461917 (E_RNA) where: Base-Base interactions energy: -372.134 where: short stacking energy: -135.805 Base-Backbone interact. energy: 2.035 local terms energy: -125.362751 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -15.616 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -38.787 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -594.863263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.863263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.968468 (E_RNA) where: Base-Base interactions energy: -432.065 where: short stacking energy: -163.078 Base-Backbone interact. energy: -0.311 local terms energy: -162.592686 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -590.321630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.321630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.524623 (E_RNA) where: Base-Base interactions energy: -435.503 where: short stacking energy: -169.594 Base-Backbone interact. energy: -0.001 local terms energy: -155.020237 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -570.007707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.007707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.205736 (E_RNA) where: Base-Base interactions energy: -426.221 where: short stacking energy: -159.104 Base-Backbone interact. energy: -0.003 local terms energy: -143.980825 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -47.850 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: 4, replica: 10 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -573.442053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.442053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.852344 (E_RNA) where: Base-Base interactions energy: -433.302 where: short stacking energy: -167.080 Base-Backbone interact. energy: -0.062 local terms energy: -140.488455 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -49.612 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: 2 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -580.139748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.139748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.433177 (E_RNA) where: Base-Base interactions energy: -421.021 where: short stacking energy: -161.497 Base-Backbone interact. energy: -0.000 local terms energy: -159.412172 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -47.672 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: 9 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -565.297663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.297663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.570501 (E_RNA) where: Base-Base interactions energy: -407.181 where: short stacking energy: -159.061 Base-Backbone interact. energy: -0.041 local terms energy: -158.347783 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -576.151446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.151446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.671464 (E_RNA) where: Base-Base interactions energy: -418.304 where: short stacking energy: -157.412 Base-Backbone interact. energy: -0.041 local terms energy: -158.326525 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -48.522 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: 4 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -567.389293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.389293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.979128 (E_RNA) where: Base-Base interactions energy: -418.998 where: short stacking energy: -168.783 Base-Backbone interact. energy: -0.007 local terms energy: -148.974142 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -50.071 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: 9, replica: 5 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -498.976314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.976314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.585193 (E_RNA) where: Base-Base interactions energy: -374.289 where: short stacking energy: -135.751 Base-Backbone interact. energy: 3.213 local terms energy: -128.509863 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -37.391 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -480.433011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.433011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.429470 (E_RNA) where: Base-Base interactions energy: -356.954 where: short stacking energy: -128.167 Base-Backbone interact. energy: -0.184 local terms energy: -127.291127 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -41.151 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: 1 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -599.939187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.939187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.123491 (E_RNA) where: Base-Base interactions energy: -438.679 where: short stacking energy: -171.073 Base-Backbone interact. energy: -0.001 local terms energy: -161.443393 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -49.485 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: 8 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -584.770122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.770122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.020810 (E_RNA) where: Base-Base interactions energy: -421.691 where: short stacking energy: -162.588 Base-Backbone interact. energy: -0.002 local terms energy: -163.327717 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -50.285 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: 7 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -583.128956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.128956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.618140 (E_RNA) where: Base-Base interactions energy: -425.614 where: short stacking energy: -164.506 Base-Backbone interact. energy: -0.000 local terms energy: -158.004382 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -574.186831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.186831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.622394 (E_RNA) where: Base-Base interactions energy: -424.249 where: short stacking energy: -158.210 Base-Backbone interact. energy: -0.028 local terms energy: -150.344904 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -48.330 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -570.566318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.566318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.036233 (E_RNA) where: Base-Base interactions energy: -418.881 where: short stacking energy: -167.682 Base-Backbone interact. energy: -0.051 local terms energy: -152.104260 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -48.415 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: 3 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -565.176569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.176569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.496771 (E_RNA) where: Base-Base interactions energy: -427.046 where: short stacking energy: -166.122 Base-Backbone interact. energy: -0.015 local terms energy: -138.435710 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -574.339212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.339212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.523978 (E_RNA) where: Base-Base interactions energy: -419.386 where: short stacking energy: -155.320 Base-Backbone interact. energy: -0.005 local terms energy: -155.133131 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -49.270 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: 8, replica: 4 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -552.832015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.832015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.424728 (E_RNA) where: Base-Base interactions energy: -408.944 where: short stacking energy: -154.044 Base-Backbone interact. energy: -0.001 local terms energy: -144.479929 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -23.047 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -50.057 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: 9, replica: 5 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -495.740667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.740667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.892069 (E_RNA) where: Base-Base interactions energy: -367.150 where: short stacking energy: -132.874 Base-Backbone interact. energy: 0.021 local terms energy: -130.762892 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -40.159 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -485.572426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.572426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.817973 (E_RNA) where: Base-Base interactions energy: -365.701 where: short stacking energy: -129.632 Base-Backbone interact. energy: 0.028 local terms energy: -121.145100 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -20.622 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -38.132 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -591.259864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.259864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.650979 (E_RNA) where: Base-Base interactions energy: -427.888 where: short stacking energy: -163.797 Base-Backbone interact. energy: -0.001 local terms energy: -163.761779 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -593.922152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.922152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.883456 (E_RNA) where: Base-Base interactions energy: -433.152 where: short stacking energy: -167.806 Base-Backbone interact. energy: 0.720 local terms energy: -162.451187 where: bonds (distance) C4'-P energy: -30.282 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -48.735 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -581.984286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.984286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.286087 (E_RNA) where: Base-Base interactions energy: -425.935 where: short stacking energy: -163.020 Base-Backbone interact. energy: -0.001 local terms energy: -156.448725 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -48.133 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -579.821385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.821385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.317245 (E_RNA) where: Base-Base interactions energy: -428.041 where: short stacking energy: -165.536 Base-Backbone interact. energy: -0.002 local terms energy: -152.274900 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -50.354 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: 356 Temperature: 1.100000 Total energy: -576.410293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.410293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.052432 (E_RNA) where: Base-Base interactions energy: -426.896 where: short stacking energy: -166.105 Base-Backbone interact. energy: -0.024 local terms energy: -150.132365 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -48.913 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: 10 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -554.995480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.995480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.334312 (E_RNA) where: Base-Base interactions energy: -406.542 where: short stacking energy: -149.940 Base-Backbone interact. energy: -0.056 local terms energy: -148.737126 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -48.148 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: 7, replica: 4 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -564.642410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.642410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.914467 (E_RNA) where: Base-Base interactions energy: -417.242 where: short stacking energy: -158.789 Base-Backbone interact. energy: -0.173 local terms energy: -147.499963 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -556.917840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.917840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.541045 (E_RNA) where: Base-Base interactions energy: -410.912 where: short stacking energy: -154.118 Base-Backbone interact. energy: -0.000 local terms energy: -146.628141 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -48.690 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: 6 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -499.804850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.804850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.441882 (E_RNA) where: Base-Base interactions energy: -371.898 where: short stacking energy: -135.333 Base-Backbone interact. energy: -0.566 local terms energy: -129.977922 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -23.768 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -38.068 Dist. restrs. and SS energy: 2.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -495.061561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.061561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.477612 (E_RNA) where: Base-Base interactions energy: -353.967 where: short stacking energy: -128.677 Base-Backbone interact. energy: -0.659 local terms energy: -143.851713 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -40.896 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: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -596.120762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.120762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.957941 (E_RNA) where: Base-Base interactions energy: -431.430 where: short stacking energy: -171.398 Base-Backbone interact. energy: -0.013 local terms energy: -165.514228 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -35.992 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -51.240 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -593.758218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.758218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.036709 (E_RNA) where: Base-Base interactions energy: -431.593 where: short stacking energy: -170.243 Base-Backbone interact. energy: -0.043 local terms energy: -162.400351 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -33.024 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -580.832807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.832807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.990260 (E_RNA) where: Base-Base interactions energy: -432.447 where: short stacking energy: -164.296 Base-Backbone interact. energy: -0.004 local terms energy: -148.539417 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -47.341 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: 3 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -584.983873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.983873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.423742 (E_RNA) where: Base-Base interactions energy: -427.178 where: short stacking energy: -166.217 Base-Backbone interact. energy: -0.001 local terms energy: -158.244962 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -49.760 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: 5, replica: 2 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -569.450093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.450093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.827682 (E_RNA) where: Base-Base interactions energy: -411.168 where: short stacking energy: -153.370 Base-Backbone interact. energy: -0.148 local terms energy: -158.511698 where: bonds (distance) C4'-P energy: -31.037 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -50.339 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: 10 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -547.276683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.276683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.780447 (E_RNA) where: Base-Base interactions energy: -403.916 where: short stacking energy: -153.945 Base-Backbone interact. energy: -0.085 local terms energy: -143.779694 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -46.223 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: 7, replica: 4 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -560.739271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.739271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.067919 (E_RNA) where: Base-Base interactions energy: -409.760 where: short stacking energy: -159.404 Base-Backbone interact. energy: -0.006 local terms energy: -151.301510 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -565.076583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.076583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.337934 (E_RNA) where: Base-Base interactions energy: -414.698 where: short stacking energy: -159.170 Base-Backbone interact. energy: -0.008 local terms energy: -150.631294 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -52.136 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -483.962845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.962845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.355529 (E_RNA) where: Base-Base interactions energy: -365.787 where: short stacking energy: -134.668 Base-Backbone interact. energy: 0.676 local terms energy: -125.244258 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -15.634 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -40.802 Dist. restrs. and SS energy: 6.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -469.797520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.797520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.251058 (E_RNA) where: Base-Base interactions energy: -367.780 where: short stacking energy: -133.059 Base-Backbone interact. energy: 3.402 local terms energy: -108.872304 where: bonds (distance) C4'-P energy: -12.729 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -19.450 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -39.491 Dist. restrs. and SS energy: 3.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -596.825554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.825554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.001578 (E_RNA) where: Base-Base interactions energy: -440.011 where: short stacking energy: -174.768 Base-Backbone interact. energy: -0.001 local terms energy: -156.989350 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -591.249847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.249847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.268074 (E_RNA) where: Base-Base interactions energy: -437.598 where: short stacking energy: -171.097 Base-Backbone interact. energy: -0.253 local terms energy: -153.416606 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -587.094130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.094130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.614355 (E_RNA) where: Base-Base interactions energy: -429.996 where: short stacking energy: -171.435 Base-Backbone interact. energy: -0.001 local terms energy: -157.617350 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -48.828 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: 1 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -573.229133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.229133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.506422 (E_RNA) where: Base-Base interactions energy: -423.109 where: short stacking energy: -160.952 Base-Backbone interact. energy: -0.002 local terms energy: -150.395602 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -49.772 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: 10 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -562.761382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.761382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.514667 (E_RNA) where: Base-Base interactions energy: -412.306 where: short stacking energy: -152.901 Base-Backbone interact. energy: 0.120 local terms energy: -151.565816 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -575.928709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.928709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.207330 (E_RNA) where: Base-Base interactions energy: -430.025 where: short stacking energy: -163.266 Base-Backbone interact. energy: -0.016 local terms energy: -146.165828 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -49.416 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: 7, replica: 4 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -553.145051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.145051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.301549 (E_RNA) where: Base-Base interactions energy: -418.754 where: short stacking energy: -160.595 Base-Backbone interact. energy: -0.014 local terms energy: -135.352167 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -555.584275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.584275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.220706 (E_RNA) where: Base-Base interactions energy: -412.494 where: short stacking energy: -163.872 Base-Backbone interact. energy: -0.001 local terms energy: -143.725649 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -45.157 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -496.139280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.139280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.232342 (E_RNA) where: Base-Base interactions energy: -369.930 where: short stacking energy: -135.607 Base-Backbone interact. energy: -0.059 local terms energy: -130.244060 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -35.832 Dist. restrs. and SS energy: 4.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -469.670921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.670921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.815369 (E_RNA) where: Base-Base interactions energy: -344.334 where: short stacking energy: -123.528 Base-Backbone interact. energy: -0.881 local terms energy: -128.599973 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -17.232 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -37.408 Dist. restrs. and SS energy: 4.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -601.367604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.367604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.711150 (E_RNA) where: Base-Base interactions energy: -431.597 where: short stacking energy: -159.754 Base-Backbone interact. energy: 1.886 local terms energy: -171.999692 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -35.751 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -579.443109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.443109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.580133 (E_RNA) where: Base-Base interactions energy: -425.364 where: short stacking energy: -161.380 Base-Backbone interact. energy: -0.161 local terms energy: -154.055558 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -46.264 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -581.606985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.606985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.782178 (E_RNA) where: Base-Base interactions energy: -427.898 where: short stacking energy: -165.599 Base-Backbone interact. energy: -0.238 local terms energy: -153.848688 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -561.009743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.009743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.704315 (E_RNA) where: Base-Base interactions energy: -427.979 where: short stacking energy: -161.108 Base-Backbone interact. energy: -0.177 local terms energy: -135.873105 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -48.428 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.325 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -570.117238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.117238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.813988 (E_RNA) where: Base-Base interactions energy: -416.148 where: short stacking energy: -154.632 Base-Backbone interact. energy: -0.001 local terms energy: -154.664950 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -51.998 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -561.674669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.674669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.121459 (E_RNA) where: Base-Base interactions energy: -420.695 where: short stacking energy: -161.487 Base-Backbone interact. energy: -0.122 local terms energy: -141.304686 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -553.762695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.762695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.853970 (E_RNA) where: Base-Base interactions energy: -404.174 where: short stacking energy: -153.288 Base-Backbone interact. energy: -0.002 local terms energy: -150.952624 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -47.065 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -555.897180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.897180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.554436 (E_RNA) where: Base-Base interactions energy: -412.002 where: short stacking energy: -156.613 Base-Backbone interact. energy: -0.001 local terms energy: -144.551030 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -489.686800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.686800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.355362 (E_RNA) where: Base-Base interactions energy: -362.770 where: short stacking energy: -131.889 Base-Backbone interact. energy: -0.564 local terms energy: -131.022186 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -37.824 Dist. restrs. and SS energy: 4.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -488.034865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.034865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.850076 (E_RNA) where: Base-Base interactions energy: -357.746 where: short stacking energy: -130.529 Base-Backbone interact. energy: -0.451 local terms energy: -133.653503 where: bonds (distance) C4'-P energy: -14.973 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -41.880 Dist. restrs. and SS energy: 3.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -597.663101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.663101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.980201 (E_RNA) where: Base-Base interactions energy: -439.963 where: short stacking energy: -168.119 Base-Backbone interact. energy: -0.003 local terms energy: -158.014353 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -49.297 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: 7 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -590.054236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.054236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.459121 (E_RNA) where: Base-Base interactions energy: -420.577 where: short stacking energy: -158.127 Base-Backbone interact. energy: -0.002 local terms energy: -169.880330 where: bonds (distance) C4'-P energy: -31.393 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -586.394443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.394443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.529401 (E_RNA) where: Base-Base interactions energy: -426.747 where: short stacking energy: -161.371 Base-Backbone interact. energy: 0.037 local terms energy: -159.819502 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -47.908 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: 10 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -568.244678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.244678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.605766 (E_RNA) where: Base-Base interactions energy: -407.349 where: short stacking energy: -159.551 Base-Backbone interact. energy: -0.244 local terms energy: -161.070393 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -47.180 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -559.877135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.877135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.944412 (E_RNA) where: Base-Base interactions energy: -408.144 where: short stacking energy: -158.895 Base-Backbone interact. energy: -0.004 local terms energy: -152.796335 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -49.152 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -567.696341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.696341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.148673 (E_RNA) where: Base-Base interactions energy: -421.390 where: short stacking energy: -161.954 Base-Backbone interact. energy: -0.078 local terms energy: -146.681309 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -50.913 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: 7, replica: 4 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -556.894144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.894144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.086690 (E_RNA) where: Base-Base interactions energy: -409.620 where: short stacking energy: -150.582 Base-Backbone interact. energy: -0.283 local terms energy: -147.183442 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -48.620 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: 8, replica: 9 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -560.745429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.745429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.455580 (E_RNA) where: Base-Base interactions energy: -419.652 where: short stacking energy: -162.617 Base-Backbone interact. energy: -0.011 local terms energy: -141.792810 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -35.548 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -48.221 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -492.910044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.910044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.787798 (E_RNA) where: Base-Base interactions energy: -366.817 where: short stacking energy: -118.106 Base-Backbone interact. energy: 0.399 local terms energy: -128.369292 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -41.358 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -484.052529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.052529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.113671 (E_RNA) where: Base-Base interactions energy: -350.261 where: short stacking energy: -125.438 Base-Backbone interact. energy: 2.079 local terms energy: -139.931854 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -38.749 Dist. restrs. and SS energy: 4.061 (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: 8 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -589.706321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.706321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.095303 (E_RNA) where: Base-Base interactions energy: -431.956 where: short stacking energy: -166.781 Base-Backbone interact. energy: -0.411 local terms energy: -157.728175 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -46.596 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -593.295196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.295196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.753597 (E_RNA) where: Base-Base interactions energy: -435.483 where: short stacking energy: -168.916 Base-Backbone interact. energy: -0.156 local terms energy: -158.352089 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -587.637649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.637649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.020836 (E_RNA) where: Base-Base interactions energy: -425.301 where: short stacking energy: -166.513 Base-Backbone interact. energy: -0.002 local terms energy: -162.717867 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -50.653 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: 4, replica: 2 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -581.323071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.323071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.619396 (E_RNA) where: Base-Base interactions energy: -425.205 where: short stacking energy: -164.171 Base-Backbone interact. energy: -0.003 local terms energy: -156.411727 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -48.478 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: 10 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -578.211219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.211219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.459380 (E_RNA) where: Base-Base interactions energy: -424.513 where: short stacking energy: -163.181 Base-Backbone interact. energy: -0.005 local terms energy: -153.941555 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -51.186 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: 4 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -556.143962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.143962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.476455 (E_RNA) where: Base-Base interactions energy: -416.417 where: short stacking energy: -157.339 Base-Backbone interact. energy: -0.487 local terms energy: -139.876446 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -545.536295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.536295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.771423 (E_RNA) where: Base-Base interactions energy: -413.026 where: short stacking energy: -155.404 Base-Backbone interact. energy: -0.174 local terms energy: -132.571879 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -20.853 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -46.540 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: 9 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -565.923948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.923948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.327141 (E_RNA) where: Base-Base interactions energy: -417.563 where: short stacking energy: -158.279 Base-Backbone interact. energy: -0.003 local terms energy: -148.761215 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -48.140 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: 9, replica: 6 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -489.378005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.378005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.910120 (E_RNA) where: Base-Base interactions energy: -363.658 where: short stacking energy: -136.260 Base-Backbone interact. energy: -0.105 local terms energy: -129.147092 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -36.511 Dist. restrs. and SS energy: 3.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -481.181369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.181369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.886012 (E_RNA) where: Base-Base interactions energy: -363.792 where: short stacking energy: -138.573 Base-Backbone interact. energy: 0.200 local terms energy: -123.294222 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -34.950 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: 1, replica: 8 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -601.018616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.018616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.188122 (E_RNA) where: Base-Base interactions energy: -438.306 where: short stacking energy: -170.970 Base-Backbone interact. energy: -0.003 local terms energy: -162.879187 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -51.901 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: 362 Temperature: 0.950000 Total energy: -593.945090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.945090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.289438 (E_RNA) where: Base-Base interactions energy: -432.996 where: short stacking energy: -173.097 Base-Backbone interact. energy: -0.246 local terms energy: -161.047385 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -49.434 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: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -587.374557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.374557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.871458 (E_RNA) where: Base-Base interactions energy: -422.752 where: short stacking energy: -163.687 Base-Backbone interact. energy: -0.169 local terms energy: -164.950111 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -32.679 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -49.107 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: 4, replica: 7 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -582.640861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.640861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.052298 (E_RNA) where: Base-Base interactions energy: -419.723 where: short stacking energy: -163.096 Base-Backbone interact. energy: -0.011 local terms energy: -163.318353 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -49.878 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: 5, replica: 4 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -565.918808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.918808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.332778 (E_RNA) where: Base-Base interactions energy: -429.707 where: short stacking energy: -167.478 Base-Backbone interact. energy: -0.295 local terms energy: -136.330522 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -12.080 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -47.991 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -558.171466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.171466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.109337 (E_RNA) where: Base-Base interactions energy: -404.565 where: short stacking energy: -157.277 Base-Backbone interact. energy: -0.036 local terms energy: -154.507991 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -47.685 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -562.271386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.271386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.517174 (E_RNA) where: Base-Base interactions energy: -407.106 where: short stacking energy: -155.636 Base-Backbone interact. energy: -0.022 local terms energy: -155.388591 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -48.759 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: 1 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -556.256692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.256692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.825071 (E_RNA) where: Base-Base interactions energy: -419.134 where: short stacking energy: -155.268 Base-Backbone interact. energy: -0.073 local terms energy: -137.617673 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -509.969911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.969911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.804356 (E_RNA) where: Base-Base interactions energy: -385.447 where: short stacking energy: -139.909 Base-Backbone interact. energy: -0.868 local terms energy: -128.489341 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -39.423 Dist. restrs. and SS energy: 4.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -482.305535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.305535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.043598 (E_RNA) where: Base-Base interactions energy: -353.790 where: short stacking energy: -129.972 Base-Backbone interact. energy: -1.619 local terms energy: -130.634415 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -40.295 Dist. restrs. and SS energy: 3.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -600.193716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.193716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.308198 (E_RNA) where: Base-Base interactions energy: -433.629 where: short stacking energy: -167.771 Base-Backbone interact. energy: -0.001 local terms energy: -166.678952 where: bonds (distance) C4'-P energy: -31.063 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -48.612 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: 363 Temperature: 0.950000 Total energy: -595.721232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.721232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.934030 (E_RNA) where: Base-Base interactions energy: -440.032 where: short stacking energy: -171.913 Base-Backbone interact. energy: -0.001 local terms energy: -156.557275 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -593.207839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.207839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.551037 (E_RNA) where: Base-Base interactions energy: -430.886 where: short stacking energy: -166.178 Base-Backbone interact. energy: -0.209 local terms energy: -162.456242 where: bonds (distance) C4'-P energy: -31.166 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -573.240903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.240903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.480744 (E_RNA) where: Base-Base interactions energy: -428.325 where: short stacking energy: -160.607 Base-Backbone interact. energy: -0.004 local terms energy: -145.152219 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -48.267 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -573.076960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.076960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.449681 (E_RNA) where: Base-Base interactions energy: -419.505 where: short stacking energy: -158.304 Base-Backbone interact. energy: -0.146 local terms energy: -153.798466 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -571.912158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.912158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.342294 (E_RNA) where: Base-Base interactions energy: -411.096 where: short stacking energy: -152.334 Base-Backbone interact. energy: -0.041 local terms energy: -161.204568 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -48.554 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: 7, replica: 9 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -566.397788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.397788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.805698 (E_RNA) where: Base-Base interactions energy: -408.918 where: short stacking energy: -159.260 Base-Backbone interact. energy: -0.415 local terms energy: -157.472918 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -50.922 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: 8, replica: 1 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -530.123742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.123742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.013265 (E_RNA) where: Base-Base interactions energy: -400.458 where: short stacking energy: -158.418 Base-Backbone interact. energy: -0.220 local terms energy: -130.336093 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -496.880609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.880609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.313275 (E_RNA) where: Base-Base interactions energy: -366.253 where: short stacking energy: -135.274 Base-Backbone interact. energy: 0.004 local terms energy: -134.064935 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -38.926 Dist. restrs. and SS energy: 3.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -471.680542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.680542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.912089 (E_RNA) where: Base-Base interactions energy: -339.011 where: short stacking energy: -120.664 Base-Backbone interact. energy: -1.060 local terms energy: -135.841061 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -39.644 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: 1, replica: 8 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -598.113007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.113007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.278347 (E_RNA) where: Base-Base interactions energy: -435.379 where: short stacking energy: -168.430 Base-Backbone interact. energy: -0.001 local terms energy: -162.898377 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -50.982 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: 364 Temperature: 0.950000 Total energy: -597.921526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.921526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.012610 (E_RNA) where: Base-Base interactions energy: -439.624 where: short stacking energy: -174.788 Base-Backbone interact. energy: -0.427 local terms energy: -158.016660 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -27.928 tors. eta vs tors. theta energy: -51.030 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -582.293534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.293534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.731242 (E_RNA) where: Base-Base interactions energy: -428.913 where: short stacking energy: -166.863 Base-Backbone interact. energy: -0.001 local terms energy: -153.816773 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -51.129 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: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -583.701537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.701537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.055107 (E_RNA) where: Base-Base interactions energy: -434.794 where: short stacking energy: -168.567 Base-Backbone interact. energy: -0.003 local terms energy: -149.258162 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -565.286240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.286240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.897205 (E_RNA) where: Base-Base interactions energy: -416.609 where: short stacking energy: -154.617 Base-Backbone interact. energy: -0.323 local terms energy: -148.965086 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -46.544 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: 7 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -572.288626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.288626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.346171 (E_RNA) where: Base-Base interactions energy: -413.767 where: short stacking energy: -163.738 Base-Backbone interact. energy: -0.063 local terms energy: -159.516668 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -539.329504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.329504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.663674 (E_RNA) where: Base-Base interactions energy: -409.418 where: short stacking energy: -160.109 Base-Backbone interact. energy: -0.197 local terms energy: -131.048190 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -13.870 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -547.685826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.685826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.407521 (E_RNA) where: Base-Base interactions energy: -411.132 where: short stacking energy: -155.217 Base-Backbone interact. energy: -0.000 local terms energy: -137.275583 where: bonds (distance) C4'-P energy: -15.239 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -510.221663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.221663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.932131 (E_RNA) where: Base-Base interactions energy: -388.278 where: short stacking energy: -143.958 Base-Backbone interact. energy: 1.943 local terms energy: -124.597279 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -36.835 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: 10, replica: 6 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -489.330662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.330662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.347779 (E_RNA) where: Base-Base interactions energy: -357.528 where: short stacking energy: -131.101 Base-Backbone interact. energy: -0.330 local terms energy: -133.489906 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -38.505 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -602.517902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.517902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.598523 (E_RNA) where: Base-Base interactions energy: -434.547 where: short stacking energy: -167.048 Base-Backbone interact. energy: -0.001 local terms energy: -168.050290 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -31.606 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -593.209688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.209688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.544305 (E_RNA) where: Base-Base interactions energy: -422.100 where: short stacking energy: -163.082 Base-Backbone interact. energy: -0.001 local terms energy: -171.443533 where: bonds (distance) C4'-P energy: -31.148 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -585.856577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.856577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.260891 (E_RNA) where: Base-Base interactions energy: -431.734 where: short stacking energy: -170.241 Base-Backbone interact. energy: -0.002 local terms energy: -154.524999 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -574.554076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.554076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.753359 (E_RNA) where: Base-Base interactions energy: -414.627 where: short stacking energy: -157.141 Base-Backbone interact. energy: -0.035 local terms energy: -160.091772 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -50.220 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: 10 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -580.991292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.991292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.273601 (E_RNA) where: Base-Base interactions energy: -424.130 where: short stacking energy: -164.084 Base-Backbone interact. energy: -0.001 local terms energy: -157.142603 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -47.816 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: 365 Temperature: 1.150000 Total energy: -560.862443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.862443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.392443 (E_RNA) where: Base-Base interactions energy: -416.870 where: short stacking energy: -158.648 Base-Backbone interact. energy: -0.009 local terms energy: -144.513306 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -51.123 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -541.539269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.539269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.256939 (E_RNA) where: Base-Base interactions energy: -410.900 where: short stacking energy: -151.593 Base-Backbone interact. energy: 3.599 local terms energy: -134.955920 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -46.396 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -548.602393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.602393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.747283 (E_RNA) where: Base-Base interactions energy: -402.493 where: short stacking energy: -153.120 Base-Backbone interact. energy: -0.003 local terms energy: -146.251006 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -501.904467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.904467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.570653 (E_RNA) where: Base-Base interactions energy: -373.801 where: short stacking energy: -139.775 Base-Backbone interact. energy: -0.747 local terms energy: -129.023445 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -19.338 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -37.958 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -474.201922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.201922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.926531 (E_RNA) where: Base-Base interactions energy: -356.172 where: short stacking energy: -131.365 Base-Backbone interact. energy: 0.205 local terms energy: -118.959498 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -20.123 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -36.868 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: 1, replica: 8 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -606.577062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.577062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.703923 (E_RNA) where: Base-Base interactions energy: -435.535 where: short stacking energy: -170.072 Base-Backbone interact. energy: -0.001 local terms energy: -171.168649 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -33.515 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -52.627 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -597.913910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.913910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.978169 (E_RNA) where: Base-Base interactions energy: -430.683 where: short stacking energy: -170.596 Base-Backbone interact. energy: -0.002 local terms energy: -167.292381 where: bonds (distance) C4'-P energy: -29.023 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -51.814 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: 2 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -582.879005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.879005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.487502 (E_RNA) where: Base-Base interactions energy: -424.857 where: short stacking energy: -164.060 Base-Backbone interact. energy: -0.158 local terms energy: -158.472253 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -49.875 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: 4, replica: 4 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -578.821802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.821802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.314587 (E_RNA) where: Base-Base interactions energy: -431.081 where: short stacking energy: -161.575 Base-Backbone interact. energy: -0.003 local terms energy: -148.231364 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -48.051 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -560.663797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.663797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.575911 (E_RNA) where: Base-Base interactions energy: -419.289 where: short stacking energy: -158.415 Base-Backbone interact. energy: -0.037 local terms energy: -142.250355 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -48.917 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: 6, replica: 10 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -569.613328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.613328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.142081 (E_RNA) where: Base-Base interactions energy: -417.828 where: short stacking energy: -161.597 Base-Backbone interact. energy: -0.579 local terms energy: -152.720207 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.985 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -564.368556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.368556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.765197 (E_RNA) where: Base-Base interactions energy: -417.487 where: short stacking energy: -159.160 Base-Backbone interact. energy: -0.004 local terms energy: -147.274324 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -49.077 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: 1 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -537.299290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.299290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.803000 (E_RNA) where: Base-Base interactions energy: -395.274 where: short stacking energy: -151.727 Base-Backbone interact. energy: -0.053 local terms energy: -142.475290 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -48.112 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -477.392800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.392800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.451902 (E_RNA) where: Base-Base interactions energy: -368.320 where: short stacking energy: -138.931 Base-Backbone interact. energy: -0.184 local terms energy: -113.947256 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -35.750 Dist. restrs. and SS energy: 5.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -472.203050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.203050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.714112 (E_RNA) where: Base-Base interactions energy: -344.901 where: short stacking energy: -125.091 Base-Backbone interact. energy: -1.366 local terms energy: -127.447034 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -38.386 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -597.725376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.725376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.965991 (E_RNA) where: Base-Base interactions energy: -431.171 where: short stacking energy: -166.574 Base-Backbone interact. energy: -0.004 local terms energy: -166.790371 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -35.783 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -48.764 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: 2 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -594.203939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.203939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.236933 (E_RNA) where: Base-Base interactions energy: -430.288 where: short stacking energy: -164.955 Base-Backbone interact. energy: -0.239 local terms energy: -163.709481 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -591.201192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.201192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.547247 (E_RNA) where: Base-Base interactions energy: -430.363 where: short stacking energy: -165.217 Base-Backbone interact. energy: -0.001 local terms energy: -161.183043 where: bonds (distance) C4'-P energy: -32.121 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -49.890 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: 4, replica: 7 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -578.773521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.773521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.920508 (E_RNA) where: Base-Base interactions energy: -423.872 where: short stacking energy: -164.495 Base-Backbone interact. energy: -0.002 local terms energy: -155.046055 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -50.394 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: 4 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -574.450713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.450713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.587181 (E_RNA) where: Base-Base interactions energy: -420.706 where: short stacking energy: -157.869 Base-Backbone interact. energy: -0.010 local terms energy: -153.871398 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -571.696154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.696154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.078863 (E_RNA) where: Base-Base interactions energy: -420.388 where: short stacking energy: -162.823 Base-Backbone interact. energy: -0.001 local terms energy: -151.689635 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -559.413699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.413699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.741702 (E_RNA) where: Base-Base interactions energy: -409.063 where: short stacking energy: -155.240 Base-Backbone interact. energy: -0.170 local terms energy: -153.131502 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -52.003 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.622 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -535.893145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.893145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.447223 (E_RNA) where: Base-Base interactions energy: -387.097 where: short stacking energy: -141.974 Base-Backbone interact. energy: -0.317 local terms energy: -149.032951 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -496.438202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.438202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.974516 (E_RNA) where: Base-Base interactions energy: -382.141 where: short stacking energy: -135.760 Base-Backbone interact. energy: 0.346 local terms energy: -120.179397 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -19.018 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -36.886 Dist. restrs. and SS energy: 5.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 367 Temperature: 1.350000 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: -489.395045 (E_RNA) where: Base-Base interactions energy: -353.863 where: short stacking energy: -132.928 Base-Backbone interact. energy: 1.730 local terms energy: -137.261865 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -40.538 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -605.154819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.154819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.273012 (E_RNA) where: Base-Base interactions energy: -444.100 where: short stacking energy: -172.756 Base-Backbone interact. energy: -0.001 local terms energy: -161.172339 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -594.016751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.016751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.341847 (E_RNA) where: Base-Base interactions energy: -428.235 where: short stacking energy: -165.565 Base-Backbone interact. energy: -0.001 local terms energy: -166.106211 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -32.266 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -594.534954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.534954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.912792 (E_RNA) where: Base-Base interactions energy: -441.737 where: short stacking energy: -174.795 Base-Backbone interact. energy: -0.003 local terms energy: -153.173372 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -49.532 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -581.269991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.269991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.436862 (E_RNA) where: Base-Base interactions energy: -434.550 where: short stacking energy: -168.136 Base-Backbone interact. energy: -0.283 local terms energy: -147.457429 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -577.204088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.204088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.525111 (E_RNA) where: Base-Base interactions energy: -426.302 where: short stacking energy: -167.757 Base-Backbone interact. energy: -0.054 local terms energy: -151.524590 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -35.917 flat angles P-C4'-P energy: -20.670 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: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -568.659759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.659759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.085701 (E_RNA) where: Base-Base interactions energy: -427.704 where: short stacking energy: -165.150 Base-Backbone interact. energy: -0.003 local terms energy: -141.378571 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -548.363862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.363862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.478635 (E_RNA) where: Base-Base interactions energy: -401.646 where: short stacking energy: -152.745 Base-Backbone interact. energy: -0.066 local terms energy: -148.410149 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -34.748 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -543.968856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.968856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.611116 (E_RNA) where: Base-Base interactions energy: -409.536 where: short stacking energy: -156.127 Base-Backbone interact. energy: -0.307 local terms energy: -138.768640 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -23.194 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: 4.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -496.811364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.811364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.272692 (E_RNA) where: Base-Base interactions energy: -375.322 where: short stacking energy: -139.341 Base-Backbone interact. energy: 0.753 local terms energy: -123.703392 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -36.707 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -491.853715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.853715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.181789 (E_RNA) where: Base-Base interactions energy: -375.460 where: short stacking energy: -141.598 Base-Backbone interact. energy: 1.216 local terms energy: -118.937872 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -10.929 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -39.689 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -597.554874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.554874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.066676 (E_RNA) where: Base-Base interactions energy: -428.400 where: short stacking energy: -167.678 Base-Backbone interact. energy: -0.000 local terms energy: -169.666811 where: bonds (distance) C4'-P energy: -33.768 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -50.687 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: 8 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -593.739529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.739529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.946863 (E_RNA) where: Base-Base interactions energy: -429.857 where: short stacking energy: -160.384 Base-Backbone interact. energy: -0.043 local terms energy: -164.047169 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -50.749 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: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -588.340669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.340669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.674444 (E_RNA) where: Base-Base interactions energy: -430.070 where: short stacking energy: -165.939 Base-Backbone interact. energy: 0.976 local terms energy: -159.580782 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -49.857 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: 9 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -583.977717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.977717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.179095 (E_RNA) where: Base-Base interactions energy: -426.292 where: short stacking energy: -162.389 Base-Backbone interact. energy: -0.280 local terms energy: -162.303661 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -33.279 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.697 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -560.033349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.033349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.638279 (E_RNA) where: Base-Base interactions energy: -413.646 where: short stacking energy: -160.614 Base-Backbone interact. energy: -0.001 local terms energy: -148.724415 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.733 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -577.061150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.061150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.568976 (E_RNA) where: Base-Base interactions energy: -428.498 where: short stacking energy: -170.884 Base-Backbone interact. energy: -0.239 local terms energy: -148.832394 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -49.108 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: 4 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -560.140415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.140415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.535896 (E_RNA) where: Base-Base interactions energy: -406.616 where: short stacking energy: -153.332 Base-Backbone interact. energy: 0.015 local terms energy: -153.935523 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -529.067479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.067479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.718549 (E_RNA) where: Base-Base interactions energy: -394.652 where: short stacking energy: -152.303 Base-Backbone interact. energy: -0.107 local terms energy: -134.959458 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -491.576212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.576212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.278954 (E_RNA) where: Base-Base interactions energy: -363.251 where: short stacking energy: -138.578 Base-Backbone interact. energy: 0.228 local terms energy: -132.255521 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -40.490 Dist. restrs. and SS energy: 3.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -476.104885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.104885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.609813 (E_RNA) where: Base-Base interactions energy: -347.334 where: short stacking energy: -132.642 Base-Backbone interact. energy: -1.516 local terms energy: -130.760039 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -19.591 flat angles P-C4'-P energy: -27.199 tors. eta vs tors. theta energy: -36.428 Dist. restrs. and SS energy: 3.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -605.151464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.151464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.444266 (E_RNA) where: Base-Base interactions energy: -436.667 where: short stacking energy: -172.504 Base-Backbone interact. energy: -0.001 local terms energy: -168.776099 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -29.210 tors. eta vs tors. theta energy: -53.128 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -596.995205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.995205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.233325 (E_RNA) where: Base-Base interactions energy: -434.257 where: short stacking energy: -167.463 Base-Backbone interact. energy: -0.003 local terms energy: -163.071686 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -589.832826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.832826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.104309 (E_RNA) where: Base-Base interactions energy: -428.616 where: short stacking energy: -163.320 Base-Backbone interact. energy: -0.264 local terms energy: -161.223997 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -32.635 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -592.101683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.101683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.295899 (E_RNA) where: Base-Base interactions energy: -427.380 where: short stacking energy: -162.085 Base-Backbone interact. energy: -0.002 local terms energy: -164.913736 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -51.885 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: 10 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -574.822362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.822362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.070256 (E_RNA) where: Base-Base interactions energy: -420.399 where: short stacking energy: -168.295 Base-Backbone interact. energy: 0.218 local terms energy: -154.888751 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -50.627 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: 3 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -562.168315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.168315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.314369 (E_RNA) where: Base-Base interactions energy: -424.341 where: short stacking energy: -162.924 Base-Backbone interact. energy: -0.001 local terms energy: -137.972520 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -553.057354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.057354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.753446 (E_RNA) where: Base-Base interactions energy: -411.067 where: short stacking energy: -164.089 Base-Backbone interact. energy: -0.001 local terms energy: -147.340415 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -47.913 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.654 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -535.356532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.356532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.879186 (E_RNA) where: Base-Base interactions energy: -385.108 where: short stacking energy: -143.569 Base-Backbone interact. energy: -0.145 local terms energy: -150.626626 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -47.287 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -495.121800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.121800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.964851 (E_RNA) where: Base-Base interactions energy: -375.057 where: short stacking energy: -128.806 Base-Backbone interact. energy: -0.519 local terms energy: -125.388990 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -36.221 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: 10, replica: 6 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -492.329392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.329392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.775225 (E_RNA) where: Base-Base interactions energy: -356.849 where: short stacking energy: -129.488 Base-Backbone interact. energy: -0.700 local terms energy: -138.226247 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -37.012 Dist. restrs. and SS energy: 3.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -603.733832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.733832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.156522 (E_RNA) where: Base-Base interactions energy: -435.228 where: short stacking energy: -169.936 Base-Backbone interact. energy: -0.048 local terms energy: -168.880971 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -51.537 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: 7 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -596.952633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.952633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.129951 (E_RNA) where: Base-Base interactions energy: -434.500 where: short stacking energy: -171.944 Base-Backbone interact. energy: -0.046 local terms energy: -162.583596 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -50.754 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: 2 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -591.406568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.406568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.637080 (E_RNA) where: Base-Base interactions energy: -426.416 where: short stacking energy: -161.277 Base-Backbone interact. energy: -0.312 local terms energy: -164.908494 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -32.259 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -50.631 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: 10 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -579.874869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.874869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.180608 (E_RNA) where: Base-Base interactions energy: -422.378 where: short stacking energy: -160.274 Base-Backbone interact. energy: -0.123 local terms energy: -157.679082 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -569.502827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.502827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.513508 (E_RNA) where: Base-Base interactions energy: -415.062 where: short stacking energy: -165.202 Base-Backbone interact. energy: -0.004 local terms energy: -155.447037 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -48.026 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: 4 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -566.887747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.887747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.116677 (E_RNA) where: Base-Base interactions energy: -417.243 where: short stacking energy: -157.666 Base-Backbone interact. energy: -0.017 local terms energy: -149.901157 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -555.085716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.085716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.325797 (E_RNA) where: Base-Base interactions energy: -413.554 where: short stacking energy: -157.870 Base-Backbone interact. energy: -0.187 local terms energy: -141.584642 where: bonds (distance) C4'-P energy: -11.859 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -499.620385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.620385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.153460 (E_RNA) where: Base-Base interactions energy: -374.187 where: short stacking energy: -138.146 Base-Backbone interact. energy: -0.337 local terms energy: -129.629047 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -36.457 Dist. restrs. and SS energy: 4.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -519.448560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.448560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.333974 (E_RNA) where: Base-Base interactions energy: -383.543 where: short stacking energy: -144.985 Base-Backbone interact. energy: -0.123 local terms energy: -136.668692 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -46.419 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -489.129265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.129265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.837432 (E_RNA) where: Base-Base interactions energy: -365.689 where: short stacking energy: -133.966 Base-Backbone interact. energy: 0.143 local terms energy: -125.291269 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -20.977 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -36.988 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -602.737493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.737493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.530001 (E_RNA) where: Base-Base interactions energy: -431.865 where: short stacking energy: -170.281 Base-Backbone interact. energy: -0.157 local terms energy: -171.507525 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -32.500 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -50.931 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -583.048718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.048718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.273963 (E_RNA) where: Base-Base interactions energy: -425.172 where: short stacking energy: -159.055 Base-Backbone interact. energy: -0.017 local terms energy: -158.084497 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -579.894473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.894473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.972197 (E_RNA) where: Base-Base interactions energy: -433.903 where: short stacking energy: -163.575 Base-Backbone interact. energy: -0.006 local terms energy: -147.075739 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -573.064116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.064116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.235864 (E_RNA) where: Base-Base interactions energy: -413.421 where: short stacking energy: -152.298 Base-Backbone interact. energy: -0.005 local terms energy: -159.809109 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -570.257699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.257699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.543467 (E_RNA) where: Base-Base interactions energy: -417.415 where: short stacking energy: -158.759 Base-Backbone interact. energy: -0.000 local terms energy: -154.411320 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -49.489 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.284 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -559.244861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.244861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.643988 (E_RNA) where: Base-Base interactions energy: -417.667 where: short stacking energy: -159.046 Base-Backbone interact. energy: -0.001 local terms energy: -141.976471 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -48.777 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: 7, replica: 3 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -568.811353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.811353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.628293 (E_RNA) where: Base-Base interactions energy: -412.776 where: short stacking energy: -159.308 Base-Backbone interact. energy: -0.002 local terms energy: -156.851061 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -46.335 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -511.581356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.581356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.940437 (E_RNA) where: Base-Base interactions energy: -375.509 where: short stacking energy: -139.341 Base-Backbone interact. energy: 0.797 local terms energy: -139.228610 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -41.131 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -529.503740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.503740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.840736 (E_RNA) where: Base-Base interactions energy: -402.297 where: short stacking energy: -152.027 Base-Backbone interact. energy: -0.163 local terms energy: -127.380238 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -46.621 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -484.006712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.006712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.666129 (E_RNA) where: Base-Base interactions energy: -356.645 where: short stacking energy: -134.817 Base-Backbone interact. energy: 0.473 local terms energy: -129.494822 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -15.969 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -41.224 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -599.777876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.777876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.397010 (E_RNA) where: Base-Base interactions energy: -425.586 where: short stacking energy: -166.307 Base-Backbone interact. energy: -0.042 local terms energy: -174.769547 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -33.811 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -28.691 tors. eta vs tors. theta energy: -52.658 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: 2, replica: 7 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -584.792949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.792949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.058423 (E_RNA) where: Base-Base interactions energy: -425.930 where: short stacking energy: -167.914 Base-Backbone interact. energy: -0.042 local terms energy: -159.086369 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -49.580 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: 2 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -575.990171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.990171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.506790 (E_RNA) where: Base-Base interactions energy: -426.575 where: short stacking energy: -167.656 Base-Backbone interact. energy: -0.008 local terms energy: -149.987808 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -572.875598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.875598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.225195 (E_RNA) where: Base-Base interactions energy: -424.025 where: short stacking energy: -164.025 Base-Backbone interact. energy: -0.001 local terms energy: -149.198930 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -45.429 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: 10 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -566.056263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.056263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.290643 (E_RNA) where: Base-Base interactions energy: -415.859 where: short stacking energy: -161.225 Base-Backbone interact. energy: -0.049 local terms energy: -150.382482 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -51.333 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -565.717229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.717229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.003173 (E_RNA) where: Base-Base interactions energy: -424.260 where: short stacking energy: -160.154 Base-Backbone interact. energy: -0.001 local terms energy: -141.742547 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -45.662 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -563.000389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.000389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.138111 (E_RNA) where: Base-Base interactions energy: -418.033 where: short stacking energy: -165.507 Base-Backbone interact. energy: -0.001 local terms energy: -145.104078 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -46.640 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -541.910958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.910958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.127925 (E_RNA) where: Base-Base interactions energy: -397.559 where: short stacking energy: -151.828 Base-Backbone interact. energy: -0.305 local terms energy: -144.263211 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -15.071 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -46.199 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -496.359470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.359470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.087645 (E_RNA) where: Base-Base interactions energy: -381.498 where: short stacking energy: -141.610 Base-Backbone interact. energy: 3.448 local terms energy: -119.037780 where: bonds (distance) C4'-P energy: -10.024 bonds (distance) P-C4' energy: -18.046 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -39.609 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: 10, replica: 6 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -483.009555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.009555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.148770 (E_RNA) where: Base-Base interactions energy: -355.796 where: short stacking energy: -136.090 Base-Backbone interact. energy: 3.675 local terms energy: -136.027694 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -39.874 Dist. restrs. and SS energy: 5.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -595.898817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.898817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.774540 (E_RNA) where: Base-Base interactions energy: -431.168 where: short stacking energy: -163.661 Base-Backbone interact. energy: -0.158 local terms energy: -165.448423 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -50.173 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: 2, replica: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -594.142041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.142041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.198514 (E_RNA) where: Base-Base interactions energy: -429.048 where: short stacking energy: -164.052 Base-Backbone interact. energy: -0.004 local terms energy: -165.146074 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -51.067 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -573.768569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.768569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.078283 (E_RNA) where: Base-Base interactions energy: -421.601 where: short stacking energy: -160.271 Base-Backbone interact. energy: -0.004 local terms energy: -152.473179 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -49.922 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: 2 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -574.436227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.436227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.828525 (E_RNA) where: Base-Base interactions energy: -424.764 where: short stacking energy: -167.650 Base-Backbone interact. energy: -0.576 local terms energy: -151.596733 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -47.613 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.108 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -569.441695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.441695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.062297 (E_RNA) where: Base-Base interactions energy: -412.487 where: short stacking energy: -154.772 Base-Backbone interact. energy: -0.168 local terms energy: -157.751762 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -561.785444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.785444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.020031 (E_RNA) where: Base-Base interactions energy: -416.991 where: short stacking energy: -159.493 Base-Backbone interact. energy: -0.007 local terms energy: -145.022009 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -567.080749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.080749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.201711 (E_RNA) where: Base-Base interactions energy: -407.130 where: short stacking energy: -159.387 Base-Backbone interact. energy: -0.127 local terms energy: -159.945034 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -49.446 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: 8, replica: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -539.248249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.248249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.463490 (E_RNA) where: Base-Base interactions energy: -399.251 where: short stacking energy: -151.410 Base-Backbone interact. energy: -0.427 local terms energy: -139.785017 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -45.395 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: 6 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -483.045954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.045954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.703954 (E_RNA) where: Base-Base interactions energy: -353.588 where: short stacking energy: -130.425 Base-Backbone interact. energy: -0.007 local terms energy: -133.108854 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -35.887 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: 374 Temperature: 1.350000 Total energy: -470.420422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.420422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.651951 (E_RNA) where: Base-Base interactions energy: -358.351 where: short stacking energy: -130.197 Base-Backbone interact. energy: 0.195 local terms energy: -113.496690 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -14.404 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -35.665 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: 1, replica: 7 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -594.009614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.009614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.758631 (E_RNA) where: Base-Base interactions energy: -436.232 where: short stacking energy: -170.647 Base-Backbone interact. energy: -0.001 local terms energy: -158.525636 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -27.738 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -585.667049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.667049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.958433 (E_RNA) where: Base-Base interactions energy: -431.979 where: short stacking energy: -168.194 Base-Backbone interact. energy: -0.000 local terms energy: -153.978787 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -51.705 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -586.153266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.153266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.414095 (E_RNA) where: Base-Base interactions energy: -416.920 where: short stacking energy: -161.390 Base-Backbone interact. energy: -0.004 local terms energy: -169.490592 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -50.662 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: 375 Temperature: 1.050000 Total energy: -591.861460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.861460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.131821 (E_RNA) where: Base-Base interactions energy: -432.614 where: short stacking energy: -166.015 Base-Backbone interact. energy: -0.626 local terms energy: -158.892396 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -564.205259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.205259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.837022 (E_RNA) where: Base-Base interactions energy: -417.145 where: short stacking energy: -150.324 Base-Backbone interact. energy: -0.009 local terms energy: -147.682100 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -44.778 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -556.200270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.200270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.514291 (E_RNA) where: Base-Base interactions energy: -409.501 where: short stacking energy: -158.446 Base-Backbone interact. energy: -0.004 local terms energy: -147.009942 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -49.015 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: 3 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -560.826866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.826866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.398961 (E_RNA) where: Base-Base interactions energy: -420.173 where: short stacking energy: -155.544 Base-Backbone interact. energy: -0.002 local terms energy: -141.224203 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -46.870 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: 8, replica: 1 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -538.825100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.825100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.147151 (E_RNA) where: Base-Base interactions energy: -407.813 where: short stacking energy: -154.550 Base-Backbone interact. energy: -0.005 local terms energy: -131.328992 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -14.058 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -45.648 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -502.617052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.617052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.230710 (E_RNA) where: Base-Base interactions energy: -382.071 where: short stacking energy: -141.013 Base-Backbone interact. energy: -0.694 local terms energy: -120.465640 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -41.176 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -480.886531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.886531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.211567 (E_RNA) where: Base-Base interactions energy: -358.900 where: short stacking energy: -126.091 Base-Backbone interact. energy: -1.663 local terms energy: -121.648589 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -15.340 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -39.845 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -588.743557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.743557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.920176 (E_RNA) where: Base-Base interactions energy: -438.787 where: short stacking energy: -167.421 Base-Backbone interact. energy: -0.004 local terms energy: -150.128407 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -590.630819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.630819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.978640 (E_RNA) where: Base-Base interactions energy: -429.276 where: short stacking energy: -165.243 Base-Backbone interact. energy: -0.011 local terms energy: -161.691307 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -49.629 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: 3, replica: 10 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -587.118350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.118350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.293881 (E_RNA) where: Base-Base interactions energy: -435.740 where: short stacking energy: -165.765 Base-Backbone interact. energy: -0.001 local terms energy: -151.553240 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -18.230 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -47.278 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: 8 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -580.218562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.218562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.706376 (E_RNA) where: Base-Base interactions energy: -427.452 where: short stacking energy: -161.218 Base-Backbone interact. energy: -0.005 local terms energy: -153.249033 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -49.580 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: 5, replica: 9 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -578.308744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.308744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.524473 (E_RNA) where: Base-Base interactions energy: -420.837 where: short stacking energy: -161.815 Base-Backbone interact. energy: -0.292 local terms energy: -157.395929 where: bonds (distance) C4'-P energy: -33.074 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -52.076 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -554.875840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.875840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.318084 (E_RNA) where: Base-Base interactions energy: -414.841 where: short stacking energy: -152.944 Base-Backbone interact. energy: -0.030 local terms energy: -140.446873 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -44.472 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: 3 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -556.470806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.470806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.367168 (E_RNA) where: Base-Base interactions energy: -408.591 where: short stacking energy: -157.897 Base-Backbone interact. energy: -0.009 local terms energy: -148.767165 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -49.584 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: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -537.485888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.485888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.998236 (E_RNA) where: Base-Base interactions energy: -403.126 where: short stacking energy: -158.110 Base-Backbone interact. energy: -0.286 local terms energy: -134.585972 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -47.290 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: 6 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -490.415600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.415600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.327284 (E_RNA) where: Base-Base interactions energy: -373.373 where: short stacking energy: -133.784 Base-Backbone interact. energy: -1.361 local terms energy: -118.593503 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -39.990 Dist. restrs. and SS energy: 2.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -484.404976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.404976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.787391 (E_RNA) where: Base-Base interactions energy: -350.918 where: short stacking energy: -133.096 Base-Backbone interact. energy: -0.447 local terms energy: -140.422369 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -37.994 Dist. restrs. and SS energy: 7.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -592.954727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.954727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.223492 (E_RNA) where: Base-Base interactions energy: -439.405 where: short stacking energy: -170.270 Base-Backbone interact. energy: -0.082 local terms energy: -153.736379 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -49.490 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: 7 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -602.910151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.910151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.363493 (E_RNA) where: Base-Base interactions energy: -435.506 where: short stacking energy: -169.955 Base-Backbone interact. energy: -0.042 local terms energy: -167.815955 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -33.989 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -48.361 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: 10 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -581.924972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.924972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.052203 (E_RNA) where: Base-Base interactions energy: -431.905 where: short stacking energy: -162.225 Base-Backbone interact. energy: -0.001 local terms energy: -150.146073 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -590.850626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.850626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.389451 (E_RNA) where: Base-Base interactions energy: -430.633 where: short stacking energy: -171.168 Base-Backbone interact. energy: -0.005 local terms energy: -160.751342 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -576.842863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.842863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.943882 (E_RNA) where: Base-Base interactions energy: -425.352 where: short stacking energy: -163.602 Base-Backbone interact. energy: -0.003 local terms energy: -151.588353 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -576.118142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.118142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.689516 (E_RNA) where: Base-Base interactions energy: -425.842 where: short stacking energy: -169.331 Base-Backbone interact. energy: -0.127 local terms energy: -150.720380 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -47.406 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -557.013117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.013117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.252563 (E_RNA) where: Base-Base interactions energy: -404.723 where: short stacking energy: -160.984 Base-Backbone interact. energy: 0.261 local terms energy: -152.790538 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -50.876 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -556.690133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.690133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.078867 (E_RNA) where: Base-Base interactions energy: -413.980 where: short stacking energy: -160.178 Base-Backbone interact. energy: -0.011 local terms energy: -143.087279 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -491.697694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.697694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.303806 (E_RNA) where: Base-Base interactions energy: -361.973 where: short stacking energy: -124.932 Base-Backbone interact. energy: 0.126 local terms energy: -133.457232 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -38.087 Dist. restrs. and SS energy: 3.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -476.521315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.521315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.964451 (E_RNA) where: Base-Base interactions energy: -362.548 where: short stacking energy: -140.595 Base-Backbone interact. energy: -0.080 local terms energy: -123.336466 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -37.979 Dist. restrs. and SS energy: 9.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -595.163869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.163869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.627366 (E_RNA) where: Base-Base interactions energy: -430.427 where: short stacking energy: -167.311 Base-Backbone interact. energy: -0.489 local terms energy: -164.710911 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -49.862 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: 7 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -584.515641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.515641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.923683 (E_RNA) where: Base-Base interactions energy: -431.652 where: short stacking energy: -169.181 Base-Backbone interact. energy: -0.002 local terms energy: -153.269906 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -50.371 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: 9 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -584.414514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.414514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.860019 (E_RNA) where: Base-Base interactions energy: -419.486 where: short stacking energy: -161.554 Base-Backbone interact. energy: -0.731 local terms energy: -164.643220 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -31.941 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -50.515 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: 4, replica: 10 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -576.194301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.194301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.592885 (E_RNA) where: Base-Base interactions energy: -425.576 where: short stacking energy: -165.469 Base-Backbone interact. energy: -0.008 local terms energy: -151.008506 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -576.592612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.592612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.263108 (E_RNA) where: Base-Base interactions energy: -419.608 where: short stacking energy: -163.269 Base-Backbone interact. energy: -0.002 local terms energy: -157.653247 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -570.295689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.295689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.634486 (E_RNA) where: Base-Base interactions energy: -419.801 where: short stacking energy: -162.114 Base-Backbone interact. energy: -0.001 local terms energy: -150.832372 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -48.520 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: 7, replica: 1 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -557.564456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.564456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.077981 (E_RNA) where: Base-Base interactions energy: -408.152 where: short stacking energy: -156.961 Base-Backbone interact. energy: -0.002 local terms energy: -149.923134 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -49.312 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: 2 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -554.615435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.615435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.983325 (E_RNA) where: Base-Base interactions energy: -409.181 where: short stacking energy: -153.673 Base-Backbone interact. energy: -0.126 local terms energy: -145.675862 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -49.156 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -500.405720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.405720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.657253 (E_RNA) where: Base-Base interactions energy: -372.365 where: short stacking energy: -135.635 Base-Backbone interact. energy: -0.057 local terms energy: -133.234361 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -37.442 Dist. restrs. and SS energy: 5.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -440.855953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.855953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.545005 (E_RNA) where: Base-Base interactions energy: -337.170 where: short stacking energy: -116.188 Base-Backbone interact. energy: 0.636 local terms energy: -109.010282 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -25.111 Dist. restrs. and SS energy: 4.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -603.738238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.738238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.261074 (E_RNA) where: Base-Base interactions energy: -431.370 where: short stacking energy: -166.390 Base-Backbone interact. energy: -0.004 local terms energy: -172.886800 where: bonds (distance) C4'-P energy: -29.640 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -51.786 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: 2, replica: 9 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -593.135781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.135781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.742706 (E_RNA) where: Base-Base interactions energy: -434.123 where: short stacking energy: -171.046 Base-Backbone interact. energy: -0.140 local terms energy: -159.479381 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -49.994 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: 3, replica: 7 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -578.993655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.993655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.277418 (E_RNA) where: Base-Base interactions energy: -418.270 where: short stacking energy: -157.908 Base-Backbone interact. energy: -0.214 local terms energy: -160.793224 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -50.629 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -583.921076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.921076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.132478 (E_RNA) where: Base-Base interactions energy: -431.498 where: short stacking energy: -163.476 Base-Backbone interact. energy: -0.002 local terms energy: -152.632268 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -573.210429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.210429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.353071 (E_RNA) where: Base-Base interactions energy: -423.717 where: short stacking energy: -154.946 Base-Backbone interact. energy: -0.001 local terms energy: -149.635319 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -568.269293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.269293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.454958 (E_RNA) where: Base-Base interactions energy: -417.690 where: short stacking energy: -160.039 Base-Backbone interact. energy: -0.043 local terms energy: -150.722156 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -46.827 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -561.288045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.288045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.178315 (E_RNA) where: Base-Base interactions energy: -406.598 where: short stacking energy: -157.434 Base-Backbone interact. energy: -0.177 local terms energy: -155.403299 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -562.757979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.757979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.837280 (E_RNA) where: Base-Base interactions energy: -412.929 where: short stacking energy: -163.617 Base-Backbone interact. energy: -0.602 local terms energy: -150.306285 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -472.644880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.644880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.724327 (E_RNA) where: Base-Base interactions energy: -350.225 where: short stacking energy: -122.866 Base-Backbone interact. energy: -0.642 local terms energy: -125.892637 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -31.981 Dist. restrs. and SS energy: 4.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -477.848679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.848679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.542134 (E_RNA) where: Base-Base interactions energy: -360.455 where: short stacking energy: -123.231 Base-Backbone interact. energy: -0.080 local terms energy: -118.007632 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -10.580 tors. eta vs tors. theta energy: -35.252 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: 1, replica: 4 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -602.702007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.702007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.525582 (E_RNA) where: Base-Base interactions energy: -429.108 where: short stacking energy: -167.645 Base-Backbone interact. energy: -0.001 local terms energy: -174.416958 where: bonds (distance) C4'-P energy: -30.994 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -35.369 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -53.558 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: 2, replica: 9 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -588.292661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.292661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.779651 (E_RNA) where: Base-Base interactions energy: -421.317 where: short stacking energy: -159.284 Base-Backbone interact. energy: -0.001 local terms energy: -167.462136 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -32.621 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -28.830 tors. eta vs tors. theta energy: -51.975 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -582.518866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.518866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.687115 (E_RNA) where: Base-Base interactions energy: -423.760 where: short stacking energy: -160.941 Base-Backbone interact. energy: -0.001 local terms energy: -158.926953 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -46.364 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: 7 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -565.955199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.955199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.211028 (E_RNA) where: Base-Base interactions energy: -414.527 where: short stacking energy: -158.193 Base-Backbone interact. energy: -0.001 local terms energy: -151.682397 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -49.309 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: 380 Temperature: 1.100000 Total energy: -575.812813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.812813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.113941 (E_RNA) where: Base-Base interactions energy: -427.747 where: short stacking energy: -160.206 Base-Backbone interact. energy: -0.241 local terms energy: -148.126031 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -569.925010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.925010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.143225 (E_RNA) where: Base-Base interactions energy: -422.749 where: short stacking energy: -166.497 Base-Backbone interact. energy: -0.001 local terms energy: -147.392739 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -562.379406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.379406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.674388 (E_RNA) where: Base-Base interactions energy: -415.651 where: short stacking energy: -164.865 Base-Backbone interact. energy: -0.003 local terms energy: -147.020184 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -556.346290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.346290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.116113 (E_RNA) where: Base-Base interactions energy: -422.944 where: short stacking energy: -162.015 Base-Backbone interact. energy: -0.015 local terms energy: -134.156535 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -493.160655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.160655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.885643 (E_RNA) where: Base-Base interactions energy: -368.948 where: short stacking energy: -132.595 Base-Backbone interact. energy: -0.577 local terms energy: -127.526223 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -20.685 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -36.728 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.166 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -469.351529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.351529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.784792 (E_RNA) where: Base-Base interactions energy: -337.986 where: short stacking energy: -118.086 Base-Backbone interact. energy: 7.493 local terms energy: -141.291626 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -32.668 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -37.597 Dist. restrs. and SS energy: 2.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -599.766886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.766886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.982080 (E_RNA) where: Base-Base interactions energy: -431.131 where: short stacking energy: -169.032 Base-Backbone interact. energy: -0.001 local terms energy: -168.850453 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -33.191 flat angles C4'-P-C4' energy: -34.960 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -49.410 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: 381 Temperature: 0.950000 Total energy: -581.037327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.037327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.438502 (E_RNA) where: Base-Base interactions energy: -425.029 where: short stacking energy: -165.025 Base-Backbone interact. energy: -0.001 local terms energy: -156.590369 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -47.770 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -585.297389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.297389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.438295 (E_RNA) where: Base-Base interactions energy: -421.760 where: short stacking energy: -162.370 Base-Backbone interact. energy: -0.005 local terms energy: -163.672913 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -51.373 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: 10 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -583.825422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.825422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.372012 (E_RNA) where: Base-Base interactions energy: -429.362 where: short stacking energy: -164.395 Base-Backbone interact. energy: -0.001 local terms energy: -155.008480 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -47.271 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: 5, replica: 7 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -564.059000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.059000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.326803 (E_RNA) where: Base-Base interactions energy: -420.892 where: short stacking energy: -162.580 Base-Backbone interact. energy: -0.001 local terms energy: -143.433693 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -573.265053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.265053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.903304 (E_RNA) where: Base-Base interactions energy: -427.043 where: short stacking energy: -166.205 Base-Backbone interact. energy: -0.004 local terms energy: -146.856673 where: bonds (distance) C4'-P energy: -13.758 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -558.279790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.279790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.132262 (E_RNA) where: Base-Base interactions energy: -412.411 where: short stacking energy: -156.552 Base-Backbone interact. energy: -0.002 local terms energy: -146.719034 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -46.903 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -545.371991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.371991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.016600 (E_RNA) where: Base-Base interactions energy: -395.630 where: short stacking energy: -148.448 Base-Backbone interact. energy: -0.002 local terms energy: -151.384170 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -46.434 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -502.008743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.008743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.942846 (E_RNA) where: Base-Base interactions energy: -376.928 where: short stacking energy: -142.016 Base-Backbone interact. energy: -0.964 local terms energy: -127.751825 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -38.371 Dist. restrs. and SS energy: 2.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -483.724869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.724869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.266074 (E_RNA) where: Base-Base interactions energy: -358.078 where: short stacking energy: -131.636 Base-Backbone interact. energy: 0.671 local terms energy: -133.859072 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -41.860 Dist. restrs. and SS energy: 7.541 (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: 4 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -599.805716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.805716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.158090 (E_RNA) where: Base-Base interactions energy: -437.602 where: short stacking energy: -168.852 Base-Backbone interact. energy: -0.402 local terms energy: -162.153890 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -33.684 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -50.211 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: 3 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -587.934472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.934472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.041577 (E_RNA) where: Base-Base interactions energy: -437.230 where: short stacking energy: -163.557 Base-Backbone interact. energy: -0.159 local terms energy: -150.652144 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -50.903 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -588.363847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.363847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.567406 (E_RNA) where: Base-Base interactions energy: -420.094 where: short stacking energy: -153.479 Base-Backbone interact. energy: -0.212 local terms energy: -168.261257 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -33.110 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -28.112 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -581.979950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.979950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.128278 (E_RNA) where: Base-Base interactions energy: -430.803 where: short stacking energy: -165.733 Base-Backbone interact. energy: -0.001 local terms energy: -151.324150 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -34.969 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -48.112 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: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -571.503764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.503764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.909896 (E_RNA) where: Base-Base interactions energy: -424.250 where: short stacking energy: -163.843 Base-Backbone interact. energy: -0.002 local terms energy: -147.658719 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -49.483 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: 7 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -564.270178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.270178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.776326 (E_RNA) where: Base-Base interactions energy: -414.510 where: short stacking energy: -154.516 Base-Backbone interact. energy: -0.005 local terms energy: -150.260658 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -32.276 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -45.834 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: 2 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -555.679443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.679443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.955034 (E_RNA) where: Base-Base interactions energy: -410.155 where: short stacking energy: -159.834 Base-Backbone interact. energy: -0.004 local terms energy: -145.796095 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -48.091 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: 1 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -554.043937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.043937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.947407 (E_RNA) where: Base-Base interactions energy: -413.413 where: short stacking energy: -157.997 Base-Backbone interact. energy: -0.004 local terms energy: -141.529830 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -49.328 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -503.823275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.823275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.002733 (E_RNA) where: Base-Base interactions energy: -370.266 where: short stacking energy: -140.216 Base-Backbone interact. energy: -1.393 local terms energy: -134.343620 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -40.381 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -484.823237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.823237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.534578 (E_RNA) where: Base-Base interactions energy: -374.191 where: short stacking energy: -129.187 Base-Backbone interact. energy: -0.720 local terms energy: -111.912204 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -7.805 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -38.278 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -595.874463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.874463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.251311 (E_RNA) where: Base-Base interactions energy: -432.495 where: short stacking energy: -166.716 Base-Backbone interact. energy: -0.001 local terms energy: -163.754735 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -32.388 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -50.887 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: 3 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -593.102230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.102230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.282032 (E_RNA) where: Base-Base interactions energy: -432.667 where: short stacking energy: -166.416 Base-Backbone interact. energy: -0.001 local terms energy: -160.613474 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -50.395 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -592.846311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.846311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.936640 (E_RNA) where: Base-Base interactions energy: -435.716 where: short stacking energy: -167.651 Base-Backbone interact. energy: -0.001 local terms energy: -158.010520 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -51.728 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -586.175772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.175772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.336346 (E_RNA) where: Base-Base interactions energy: -431.548 where: short stacking energy: -168.110 Base-Backbone interact. energy: 0.638 local terms energy: -155.425904 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -51.392 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -577.806976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.806976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.289015 (E_RNA) where: Base-Base interactions energy: -413.272 where: short stacking energy: -156.912 Base-Backbone interact. energy: -0.028 local terms energy: -164.989379 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -50.222 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: 2 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -559.016496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.016496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.338954 (E_RNA) where: Base-Base interactions energy: -410.985 where: short stacking energy: -161.613 Base-Backbone interact. energy: -0.001 local terms energy: -148.353042 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -17.356 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -51.154 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -554.653214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.653214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.184888 (E_RNA) where: Base-Base interactions energy: -407.538 where: short stacking energy: -157.988 Base-Backbone interact. energy: -0.002 local terms energy: -147.644822 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -47.677 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -556.281311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.281311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.309878 (E_RNA) where: Base-Base interactions energy: -407.981 where: short stacking energy: -158.864 Base-Backbone interact. energy: -0.070 local terms energy: -148.261150 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -51.336 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -498.741526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.741526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.469931 (E_RNA) where: Base-Base interactions energy: -373.392 where: short stacking energy: -130.545 Base-Backbone interact. energy: 4.171 local terms energy: -130.248981 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -37.383 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: 10, replica: 6 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -497.725649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.725649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.503332 (E_RNA) where: Base-Base interactions energy: -362.238 where: short stacking energy: -125.005 Base-Backbone interact. energy: -0.565 local terms energy: -136.024479 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -38.404 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -601.550256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.550256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.715855 (E_RNA) where: Base-Base interactions energy: -441.184 where: short stacking energy: -173.770 Base-Backbone interact. energy: -0.008 local terms energy: -160.524387 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -52.571 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: 384 Temperature: 0.950000 Total energy: -589.877582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.877582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.344097 (E_RNA) where: Base-Base interactions energy: -431.032 where: short stacking energy: -163.975 Base-Backbone interact. energy: -0.043 local terms energy: -159.269304 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -49.485 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -583.133252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.133252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.388860 (E_RNA) where: Base-Base interactions energy: -425.909 where: short stacking energy: -168.133 Base-Backbone interact. energy: -0.280 local terms energy: -157.199601 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -51.819 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: 10 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -591.496733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.496733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.723899 (E_RNA) where: Base-Base interactions energy: -428.225 where: short stacking energy: -161.820 Base-Backbone interact. energy: -0.002 local terms energy: -163.721842 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -51.293 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -560.960509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.960509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.461650 (E_RNA) where: Base-Base interactions energy: -414.158 where: short stacking energy: -158.323 Base-Backbone interact. energy: -0.351 local terms energy: -146.952459 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -48.517 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: 6, replica: 9 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -573.352017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.352017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.080624 (E_RNA) where: Base-Base interactions energy: -419.650 where: short stacking energy: -160.173 Base-Backbone interact. energy: -0.007 local terms energy: -154.424418 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -50.441 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -556.031305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.031305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.521199 (E_RNA) where: Base-Base interactions energy: -412.281 where: short stacking energy: -160.337 Base-Backbone interact. energy: -0.245 local terms energy: -144.116892 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -553.622420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.622420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.796828 (E_RNA) where: Base-Base interactions energy: -422.271 where: short stacking energy: -166.578 Base-Backbone interact. energy: -0.123 local terms energy: -131.402879 where: bonds (distance) C4'-P energy: -13.350 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -489.754977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.754977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.325963 (E_RNA) where: Base-Base interactions energy: -363.317 where: short stacking energy: -131.480 Base-Backbone interact. energy: -0.956 local terms energy: -127.052351 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -35.269 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -496.804285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.804285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.220464 (E_RNA) where: Base-Base interactions energy: -366.903 where: short stacking energy: -129.333 Base-Backbone interact. energy: -1.409 local terms energy: -128.908890 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -37.144 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: 1, replica: 4 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -593.679291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.679291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.954944 (E_RNA) where: Base-Base interactions energy: -438.635 where: short stacking energy: -172.117 Base-Backbone interact. energy: -0.051 local terms energy: -155.269068 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -50.441 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -593.802645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.802645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.044642 (E_RNA) where: Base-Base interactions energy: -427.356 where: short stacking energy: -161.887 Base-Backbone interact. energy: -0.016 local terms energy: -166.672227 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -51.193 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -590.277837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.277837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.736016 (E_RNA) where: Base-Base interactions energy: -429.555 where: short stacking energy: -162.824 Base-Backbone interact. energy: -0.003 local terms energy: -161.177239 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -49.751 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: 385 Temperature: 1.050000 Total energy: -571.246234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.246234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.405402 (E_RNA) where: Base-Base interactions energy: -416.249 where: short stacking energy: -157.495 Base-Backbone interact. energy: -0.001 local terms energy: -155.155218 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -47.747 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -579.584455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.584455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.948377 (E_RNA) where: Base-Base interactions energy: -430.249 where: short stacking energy: -167.114 Base-Backbone interact. energy: -0.159 local terms energy: -149.540325 where: bonds (distance) C4'-P energy: -16.711 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -49.150 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: 385 Temperature: 1.150000 Total energy: -551.395020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.395020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.599510 (E_RNA) where: Base-Base interactions energy: -400.763 where: short stacking energy: -150.094 Base-Backbone interact. energy: -0.010 local terms energy: -150.825751 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -34.102 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -45.971 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -554.404936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.404936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.776714 (E_RNA) where: Base-Base interactions energy: -414.701 where: short stacking energy: -159.424 Base-Backbone interact. energy: -0.589 local terms energy: -139.485922 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -47.631 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -515.652313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.652313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.171335 (E_RNA) where: Base-Base interactions energy: -377.923 where: short stacking energy: -138.615 Base-Backbone interact. energy: -2.108 local terms energy: -138.140459 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -37.901 Dist. restrs. and SS energy: 2.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -540.291361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.291361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.593712 (E_RNA) where: Base-Base interactions energy: -405.821 where: short stacking energy: -150.201 Base-Backbone interact. energy: -0.018 local terms energy: -135.039146 where: bonds (distance) C4'-P energy: -14.977 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -47.297 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -489.364547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.364547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.320659 (E_RNA) where: Base-Base interactions energy: -368.056 where: short stacking energy: -134.879 Base-Backbone interact. energy: 1.901 local terms energy: -124.165983 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -37.950 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: 1, replica: 3 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -594.115049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.115049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.593432 (E_RNA) where: Base-Base interactions energy: -433.111 where: short stacking energy: -167.198 Base-Backbone interact. energy: -0.594 local terms energy: -160.888764 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -49.651 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: 2, replica: 4 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -592.870864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.870864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.245905 (E_RNA) where: Base-Base interactions energy: -424.920 where: short stacking energy: -163.905 Base-Backbone interact. energy: -0.002 local terms energy: -168.324621 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -32.553 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -52.642 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -585.491732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.491732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.117597 (E_RNA) where: Base-Base interactions energy: -428.476 where: short stacking energy: -162.262 Base-Backbone interact. energy: -0.002 local terms energy: -157.639381 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -581.138859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.138859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.337655 (E_RNA) where: Base-Base interactions energy: -429.089 where: short stacking energy: -160.227 Base-Backbone interact. energy: -0.003 local terms energy: -152.245556 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -50.611 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: 7 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -562.002709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.002709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.245362 (E_RNA) where: Base-Base interactions energy: -420.579 where: short stacking energy: -159.349 Base-Backbone interact. energy: -0.016 local terms energy: -141.650751 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -44.922 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -569.832175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.832175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.568689 (E_RNA) where: Base-Base interactions energy: -413.584 where: short stacking energy: -154.381 Base-Backbone interact. energy: -0.297 local terms energy: -156.687724 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -47.994 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: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -550.491436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.491436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.285020 (E_RNA) where: Base-Base interactions energy: -402.438 where: short stacking energy: -152.321 Base-Backbone interact. energy: -0.012 local terms energy: -148.835089 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -46.681 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: 8, replica: 6 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -503.220683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.220683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.101586 (E_RNA) where: Base-Base interactions energy: -375.030 where: short stacking energy: -139.847 Base-Backbone interact. energy: -1.893 local terms energy: -131.178856 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -39.804 Dist. restrs. and SS energy: 4.881 (S_DIST_RNA) chem. 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: -557.055390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.055390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.903820 (E_RNA) where: Base-Base interactions energy: -403.687 where: short stacking energy: -158.110 Base-Backbone interact. energy: -0.002 local terms energy: -157.633592 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -47.526 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.419 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -479.123936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.123936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.325648 (E_RNA) where: Base-Base interactions energy: -353.551 where: short stacking energy: -128.645 Base-Backbone interact. energy: 1.980 local terms energy: -132.754537 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -36.612 Dist. restrs. and SS energy: 5.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -591.236482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.236482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.584182 (E_RNA) where: Base-Base interactions energy: -431.413 where: short stacking energy: -164.708 Base-Backbone interact. energy: -0.001 local terms energy: -160.583373 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -599.486835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.486835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.835190 (E_RNA) where: Base-Base interactions energy: -434.866 where: short stacking energy: -169.370 Base-Backbone interact. energy: -0.001 local terms energy: -164.968218 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -51.482 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: 3, replica: 4 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -588.040039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.040039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.401985 (E_RNA) where: Base-Base interactions energy: -422.458 where: short stacking energy: -156.965 Base-Backbone interact. energy: -0.000 local terms energy: -165.943631 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -581.810941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.810941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.181235 (E_RNA) where: Base-Base interactions energy: -423.855 where: short stacking energy: -163.663 Base-Backbone interact. energy: -0.592 local terms energy: -157.766027 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -34.994 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -569.946158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.946158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.807643 (E_RNA) where: Base-Base interactions energy: -420.085 where: short stacking energy: -162.118 Base-Backbone interact. energy: -0.576 local terms energy: -150.146469 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -46.764 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -572.070589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.070589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.343831 (E_RNA) where: Base-Base interactions energy: -419.055 where: short stacking energy: -162.027 Base-Backbone interact. energy: -0.002 local terms energy: -153.330814 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: 0.273 (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: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -546.540591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.540591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.173218 (E_RNA) where: Base-Base interactions energy: -400.594 where: short stacking energy: -151.196 Base-Backbone interact. energy: 0.068 local terms energy: -146.648002 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -46.774 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: 8, replica: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -556.577373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.577373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.296719 (E_RNA) where: Base-Base interactions energy: -413.911 where: short stacking energy: -160.576 Base-Backbone interact. energy: -0.006 local terms energy: -146.393612 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -47.965 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.014 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -497.791337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.791337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.895073 (E_RNA) where: Base-Base interactions energy: -369.280 where: short stacking energy: -139.414 Base-Backbone interact. energy: -0.778 local terms energy: -134.052648 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -19.273 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -37.246 Dist. restrs. and SS energy: 4.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.215 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -491.861441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.861441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.380346 (E_RNA) where: Base-Base interactions energy: -373.100 where: short stacking energy: -137.051 Base-Backbone interact. energy: 2.329 local terms energy: -122.609417 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -16.335 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -39.294 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -597.616904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.616904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.900818 (E_RNA) where: Base-Base interactions energy: -435.679 where: short stacking energy: -166.946 Base-Backbone interact. energy: 0.315 local terms energy: -162.537126 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -50.789 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: 3 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -592.700627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.700627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.276132 (E_RNA) where: Base-Base interactions energy: -433.195 where: short stacking energy: -170.505 Base-Backbone interact. energy: -0.005 local terms energy: -160.076137 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -32.118 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -588.528696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.528696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.138507 (E_RNA) where: Base-Base interactions energy: -432.132 where: short stacking energy: -167.181 Base-Backbone interact. energy: -0.002 local terms energy: -157.004702 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -50.514 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: 4, replica: 4 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -584.048917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.048917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.534305 (E_RNA) where: Base-Base interactions energy: -425.060 where: short stacking energy: -164.111 Base-Backbone interact. energy: -0.030 local terms energy: -159.713710 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -565.503207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.503207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.663405 (E_RNA) where: Base-Base interactions energy: -422.883 where: short stacking energy: -157.388 Base-Backbone interact. energy: -0.002 local terms energy: -142.778694 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -48.497 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -560.185078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.185078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.498794 (E_RNA) where: Base-Base interactions energy: -419.106 where: short stacking energy: -163.879 Base-Backbone interact. energy: -0.020 local terms energy: -141.646696 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.314 (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: 1 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -558.392312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.392312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.662349 (E_RNA) where: Base-Base interactions energy: -408.491 where: short stacking energy: -158.415 Base-Backbone interact. energy: -0.038 local terms energy: -150.132798 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -51.950 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: 8, replica: 9 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -542.349525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.349525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.924735 (E_RNA) where: Base-Base interactions energy: -404.953 where: short stacking energy: -150.828 Base-Backbone interact. energy: -0.626 local terms energy: -137.345418 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -43.550 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -506.666565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.666565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.717726 (E_RNA) where: Base-Base interactions energy: -386.134 where: short stacking energy: -144.745 Base-Backbone interact. energy: 0.892 local terms energy: -128.475732 where: bonds (distance) C4'-P energy: -27.909 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -23.289 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -38.117 Dist. restrs. and SS energy: 7.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -477.113804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.113804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.550982 (E_RNA) where: Base-Base interactions energy: -348.326 where: short stacking energy: -126.765 Base-Backbone interact. energy: -0.201 local terms energy: -133.023924 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -41.508 Dist. restrs. and SS energy: 4.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -600.770658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.770658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.234306 (E_RNA) where: Base-Base interactions energy: -438.957 where: short stacking energy: -167.074 Base-Backbone interact. energy: -0.001 local terms energy: -162.275905 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -595.980613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.980613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.720683 (E_RNA) where: Base-Base interactions energy: -425.618 where: short stacking energy: -166.503 Base-Backbone interact. energy: -0.164 local terms energy: -170.939246 where: bonds (distance) C4'-P energy: -29.810 bonds (distance) P-C4' energy: -33.699 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -49.237 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: 2 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -587.022655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.022655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.717170 (E_RNA) where: Base-Base interactions energy: -426.758 where: short stacking energy: -164.440 Base-Backbone interact. energy: -0.295 local terms energy: -160.664432 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -33.077 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -49.934 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: 4, replica: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -579.575138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.575138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.712774 (E_RNA) where: Base-Base interactions energy: -426.521 where: short stacking energy: -164.803 Base-Backbone interact. energy: -0.042 local terms energy: -153.149090 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -571.013340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.013340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.283872 (E_RNA) where: Base-Base interactions energy: -416.914 where: short stacking energy: -161.341 Base-Backbone interact. energy: -0.212 local terms energy: -154.572256 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -566.131622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.131622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.382202 (E_RNA) where: Base-Base interactions energy: -419.734 where: short stacking energy: -154.886 Base-Backbone interact. energy: -0.002 local terms energy: -147.025279 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -554.992772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.992772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.614248 (E_RNA) where: Base-Base interactions energy: -410.104 where: short stacking energy: -155.036 Base-Backbone interact. energy: -0.028 local terms energy: -145.481955 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -48.285 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -546.727544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.727544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.109024 (E_RNA) where: Base-Base interactions energy: -409.967 where: short stacking energy: -152.277 Base-Backbone interact. energy: -0.126 local terms energy: -137.015800 where: bonds (distance) C4'-P energy: -14.829 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -47.606 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -497.711682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.711682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.888088 (E_RNA) where: Base-Base interactions energy: -370.297 where: short stacking energy: -132.997 Base-Backbone interact. energy: -0.505 local terms energy: -132.086791 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -38.288 Dist. restrs. and SS energy: 5.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -488.728599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.728599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.071265 (E_RNA) where: Base-Base interactions energy: -374.562 where: short stacking energy: -139.168 Base-Backbone interact. energy: 1.347 local terms energy: -116.856486 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -22.999 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -36.936 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: 1, replica: 3 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -599.026176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.026176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.418373 (E_RNA) where: Base-Base interactions energy: -431.751 where: short stacking energy: -164.235 Base-Backbone interact. energy: -0.001 local terms energy: -167.665841 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -51.332 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -598.387440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.387440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.838033 (E_RNA) where: Base-Base interactions energy: -434.663 where: short stacking energy: -165.070 Base-Backbone interact. energy: -0.001 local terms energy: -164.174460 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -35.713 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -49.825 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: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -588.522417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.522417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.802955 (E_RNA) where: Base-Base interactions energy: -422.215 where: short stacking energy: -164.359 Base-Backbone interact. energy: -0.042 local terms energy: -166.546400 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -48.765 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: 390 Temperature: 1.050000 Total energy: -575.481269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.481269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.066500 (E_RNA) where: Base-Base interactions energy: -424.464 where: short stacking energy: -167.712 Base-Backbone interact. energy: -0.002 local terms energy: -151.600160 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -575.129818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.129818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.665539 (E_RNA) where: Base-Base interactions energy: -417.796 where: short stacking energy: -161.664 Base-Backbone interact. energy: -0.003 local terms energy: -157.867099 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -564.916097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.916097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.080853 (E_RNA) where: Base-Base interactions energy: -406.112 where: short stacking energy: -155.969 Base-Backbone interact. energy: -0.588 local terms energy: -160.270709 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -47.888 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.890 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -558.983128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.983128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.109578 (E_RNA) where: Base-Base interactions energy: -408.091 where: short stacking energy: -157.824 Base-Backbone interact. energy: -0.009 local terms energy: -152.020734 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -528.812280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.812280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.022317 (E_RNA) where: Base-Base interactions energy: -399.154 where: short stacking energy: -149.204 Base-Backbone interact. energy: -0.058 local terms energy: -129.810762 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -46.616 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -504.792913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.792913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.415198 (E_RNA) where: Base-Base interactions energy: -386.412 where: short stacking energy: -144.037 Base-Backbone interact. energy: 2.140 local terms energy: -122.143016 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -15.918 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -39.849 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: 390 Temperature: 1.350000 Total energy: -472.711005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.711005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.528734 (E_RNA) where: Base-Base interactions energy: -361.617 where: short stacking energy: -140.071 Base-Backbone interact. energy: 0.182 local terms energy: -112.094180 where: bonds (distance) C4'-P energy: -16.581 bonds (distance) P-C4' energy: -15.129 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -36.253 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: 1, replica: 3 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -596.110928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.110928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.423323 (E_RNA) where: Base-Base interactions energy: -433.275 where: short stacking energy: -165.394 Base-Backbone interact. energy: -0.001 local terms energy: -163.631353 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -51.052 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -593.757343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.757343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.001280 (E_RNA) where: Base-Base interactions energy: -429.474 where: short stacking energy: -168.078 Base-Backbone interact. energy: -0.001 local terms energy: -164.526079 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -28.454 tors. eta vs tors. theta energy: -49.221 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: 8 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -582.647009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.647009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.026966 (E_RNA) where: Base-Base interactions energy: -426.448 where: short stacking energy: -163.105 Base-Backbone interact. energy: -0.042 local terms energy: -156.536765 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -575.137576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.137576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.557759 (E_RNA) where: Base-Base interactions energy: -421.308 where: short stacking energy: -162.248 Base-Backbone interact. energy: 0.036 local terms energy: -154.284985 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -51.104 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -584.608392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.608392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.987869 (E_RNA) where: Base-Base interactions energy: -417.501 where: short stacking energy: -162.835 Base-Backbone interact. energy: -0.242 local terms energy: -167.245189 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -51.882 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -564.122214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.122214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.321106 (E_RNA) where: Base-Base interactions energy: -416.591 where: short stacking energy: -162.913 Base-Backbone interact. energy: -0.013 local terms energy: -148.846621 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -47.776 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.130 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -553.488273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.488273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.629543 (E_RNA) where: Base-Base interactions energy: -412.081 where: short stacking energy: -158.748 Base-Backbone interact. energy: 0.374 local terms energy: -141.922489 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -47.055 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -549.960979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.960979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.272408 (E_RNA) where: Base-Base interactions energy: -416.982 where: short stacking energy: -160.152 Base-Backbone interact. energy: -0.071 local terms energy: -134.219402 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -42.567 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -487.556163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.556163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.956774 (E_RNA) where: Base-Base interactions energy: -362.054 where: short stacking energy: -125.660 Base-Backbone interact. energy: -0.216 local terms energy: -127.686643 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -35.796 Dist. restrs. and SS energy: 2.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -466.243750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.243750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.882384 (E_RNA) where: Base-Base interactions energy: -341.323 where: short stacking energy: -128.272 Base-Backbone interact. energy: -0.159 local terms energy: -132.401102 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -30.166 Dist. restrs. and SS energy: 7.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -596.031146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.031146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.390936 (E_RNA) where: Base-Base interactions energy: -436.561 where: short stacking energy: -175.339 Base-Backbone interact. energy: -0.001 local terms energy: -159.829107 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -593.399744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.399744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.792347 (E_RNA) where: Base-Base interactions energy: -430.240 where: short stacking energy: -166.118 Base-Backbone interact. energy: -0.280 local terms energy: -163.272328 where: bonds (distance) C4'-P energy: -33.393 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -51.092 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: 8 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -583.388604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.388604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.882913 (E_RNA) where: Base-Base interactions energy: -422.589 where: short stacking energy: -165.105 Base-Backbone interact. energy: -0.002 local terms energy: -161.291253 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -48.914 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: 4, replica: 4 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -567.385984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.385984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.687852 (E_RNA) where: Base-Base interactions energy: -418.385 where: short stacking energy: -159.643 Base-Backbone interact. energy: 0.035 local terms energy: -150.337710 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -48.243 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -575.822494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.822494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.279032 (E_RNA) where: Base-Base interactions energy: -432.213 where: short stacking energy: -167.937 Base-Backbone interact. energy: -0.001 local terms energy: -146.077754 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.012 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -566.490445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.490445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.732957 (E_RNA) where: Base-Base interactions energy: -416.534 where: short stacking energy: -160.163 Base-Backbone interact. energy: -0.001 local terms energy: -150.198389 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -50.064 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: 9 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -553.585790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.585790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.117549 (E_RNA) where: Base-Base interactions energy: -414.984 where: short stacking energy: -159.716 Base-Backbone interact. energy: -0.008 local terms energy: -139.271551 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -46.979 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -555.080173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.080173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.375191 (E_RNA) where: Base-Base interactions energy: -400.466 where: short stacking energy: -147.283 Base-Backbone interact. energy: -0.003 local terms energy: -154.905810 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -50.689 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -488.638948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.638948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.329318 (E_RNA) where: Base-Base interactions energy: -359.821 where: short stacking energy: -136.880 Base-Backbone interact. energy: -1.586 local terms energy: -131.922422 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -32.723 Dist. restrs. and SS energy: 4.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -461.401910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.401910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.425366 (E_RNA) where: Base-Base interactions energy: -339.323 where: short stacking energy: -121.240 Base-Backbone interact. energy: -1.726 local terms energy: -123.376429 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -37.501 Dist. restrs. and SS energy: 3.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -596.075203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.075203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.325877 (E_RNA) where: Base-Base interactions energy: -433.212 where: short stacking energy: -168.289 Base-Backbone interact. energy: -0.278 local terms energy: -164.724310 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -50.892 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.888 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -593.605455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.605455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.825785 (E_RNA) where: Base-Base interactions energy: -438.267 where: short stacking energy: -170.684 Base-Backbone interact. energy: -0.125 local terms energy: -155.453320 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -31.602 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -595.572001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.572001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.885857 (E_RNA) where: Base-Base interactions energy: -433.146 where: short stacking energy: -164.854 Base-Backbone interact. energy: -0.000 local terms energy: -162.739095 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -52.635 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -571.955190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.955190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.296044 (E_RNA) where: Base-Base interactions energy: -412.313 where: short stacking energy: -159.127 Base-Backbone interact. energy: -0.001 local terms energy: -160.694263 where: bonds (distance) C4'-P energy: -33.247 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -46.544 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -561.486494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.486494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.585321 (E_RNA) where: Base-Base interactions energy: -408.062 where: short stacking energy: -158.452 Base-Backbone interact. energy: -0.025 local terms energy: -153.801080 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -48.279 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -557.374899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.374899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.564406 (E_RNA) where: Base-Base interactions energy: -402.419 where: short stacking energy: -155.401 Base-Backbone interact. energy: 0.235 local terms energy: -156.004919 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -567.998960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.998960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.370593 (E_RNA) where: Base-Base interactions energy: -420.167 where: short stacking energy: -164.431 Base-Backbone interact. energy: -0.081 local terms energy: -148.123278 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -558.023727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.023727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.293407 (E_RNA) where: Base-Base interactions energy: -418.264 where: short stacking energy: -159.645 Base-Backbone interact. energy: -0.699 local terms energy: -139.766626 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -501.634744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.634744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.694737 (E_RNA) where: Base-Base interactions energy: -372.346 where: short stacking energy: -134.389 Base-Backbone interact. energy: 1.321 local terms energy: -131.670031 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -37.737 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -470.837485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.837485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.390880 (E_RNA) where: Base-Base interactions energy: -348.303 where: short stacking energy: -126.094 Base-Backbone interact. energy: -2.139 local terms energy: -122.948660 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -37.186 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -601.613734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.613734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.033304 (E_RNA) where: Base-Base interactions energy: -436.901 where: short stacking energy: -166.676 Base-Backbone interact. energy: -0.001 local terms energy: -165.741984 where: bonds (distance) C4'-P energy: -31.093 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -588.724429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.724429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.853522 (E_RNA) where: Base-Base interactions energy: -432.938 where: short stacking energy: -166.450 Base-Backbone interact. energy: -0.001 local terms energy: -155.914467 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -49.969 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: 8 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -594.328797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.328797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.650139 (E_RNA) where: Base-Base interactions energy: -436.340 where: short stacking energy: -168.042 Base-Backbone interact. energy: 1.190 local terms energy: -159.500073 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -36.239 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -52.170 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -580.537817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.537817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.614331 (E_RNA) where: Base-Base interactions energy: -422.751 where: short stacking energy: -159.733 Base-Backbone interact. energy: -0.002 local terms energy: -157.861588 where: bonds (distance) C4'-P energy: -28.646 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -556.163947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.163947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.762211 (E_RNA) where: Base-Base interactions energy: -422.198 where: short stacking energy: -159.307 Base-Backbone interact. energy: -0.018 local terms energy: -136.126276 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -46.086 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.580 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -564.282211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.282211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.518562 (E_RNA) where: Base-Base interactions energy: -405.207 where: short stacking energy: -156.298 Base-Backbone interact. energy: -0.001 local terms energy: -160.310189 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -551.721405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.721405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.232514 (E_RNA) where: Base-Base interactions energy: -402.353 where: short stacking energy: -154.094 Base-Backbone interact. energy: -0.002 local terms energy: -151.403664 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.526 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -550.639208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.639208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.042844 (E_RNA) where: Base-Base interactions energy: -405.907 where: short stacking energy: -153.034 Base-Backbone interact. energy: -0.049 local terms energy: -145.087024 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -499.316249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.316249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.699474 (E_RNA) where: Base-Base interactions energy: -372.986 where: short stacking energy: -133.718 Base-Backbone interact. energy: 5.826 local terms energy: -134.539918 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -36.246 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -469.289691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.289691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.992694 (E_RNA) where: Base-Base interactions energy: -359.521 where: short stacking energy: -128.681 Base-Backbone interact. energy: 0.199 local terms energy: -113.670818 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -20.362 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -36.360 Dist. restrs. and SS energy: 3.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -604.590877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.590877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.690974 (E_RNA) where: Base-Base interactions energy: -441.057 where: short stacking energy: -170.543 Base-Backbone interact. energy: -0.001 local terms energy: -163.840731 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -592.033780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.033780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.343463 (E_RNA) where: Base-Base interactions energy: -434.762 where: short stacking energy: -165.256 Base-Backbone interact. energy: -0.075 local terms energy: -157.507022 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -579.511679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.511679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.678579 (E_RNA) where: Base-Base interactions energy: -433.446 where: short stacking energy: -164.875 Base-Backbone interact. energy: -0.002 local terms energy: -146.230587 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -47.648 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -579.255642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.255642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.595830 (E_RNA) where: Base-Base interactions energy: -426.999 where: short stacking energy: -158.427 Base-Backbone interact. energy: -0.001 local terms energy: -152.595793 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -556.175192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.175192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.891293 (E_RNA) where: Base-Base interactions energy: -418.249 where: short stacking energy: -161.755 Base-Backbone interact. energy: -0.280 local terms energy: -141.699107 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.337 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -562.298925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.298925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.908619 (E_RNA) where: Base-Base interactions energy: -421.838 where: short stacking energy: -162.346 Base-Backbone interact. energy: -0.001 local terms energy: -143.043474 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.974 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -552.074808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.074808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.364288 (E_RNA) where: Base-Base interactions energy: -405.183 where: short stacking energy: -150.586 Base-Backbone interact. energy: -0.018 local terms energy: -148.814738 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.652 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -555.222190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.222190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.994618 (E_RNA) where: Base-Base interactions energy: -396.276 where: short stacking energy: -149.722 Base-Backbone interact. energy: -0.032 local terms energy: -159.687286 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -49.274 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: 9, replica: 6 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -516.142965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.142965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.983308 (E_RNA) where: Base-Base interactions energy: -382.118 where: short stacking energy: -143.850 Base-Backbone interact. energy: 0.308 local terms energy: -137.173030 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -40.502 Dist. restrs. and SS energy: 2.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -457.339035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.339035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.751487 (E_RNA) where: Base-Base interactions energy: -349.161 where: short stacking energy: -127.085 Base-Backbone interact. energy: 0.709 local terms energy: -117.299134 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -13.848 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -32.013 Dist. restrs. and SS energy: 8.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -600.535514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.535514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.675725 (E_RNA) where: Base-Base interactions energy: -436.546 where: short stacking energy: -169.969 Base-Backbone interact. energy: -0.001 local terms energy: -164.128782 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -29.588 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -604.638243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.638243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.661193 (E_RNA) where: Base-Base interactions energy: -437.435 where: short stacking energy: -170.632 Base-Backbone interact. energy: -0.009 local terms energy: -167.217144 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -32.047 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -52.322 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -577.437971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.437971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.663859 (E_RNA) where: Base-Base interactions energy: -435.136 where: short stacking energy: -166.176 Base-Backbone interact. energy: -0.123 local terms energy: -143.547794 where: bonds (distance) C4'-P energy: -15.081 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.143 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -587.760490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.760490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.033251 (E_RNA) where: Base-Base interactions energy: -427.797 where: short stacking energy: -160.170 Base-Backbone interact. energy: -0.281 local terms energy: -159.955406 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -573.483438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.483438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.010655 (E_RNA) where: Base-Base interactions energy: -420.368 where: short stacking energy: -168.285 Base-Backbone interact. energy: -0.002 local terms energy: -153.640815 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -50.105 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: 9 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -556.328165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.328165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.118437 (E_RNA) where: Base-Base interactions energy: -420.779 where: short stacking energy: -161.084 Base-Backbone interact. energy: -0.002 local terms energy: -141.985774 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -46.758 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.649 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -553.352437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.352437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.664615 (E_RNA) where: Base-Base interactions energy: -416.412 where: short stacking energy: -158.409 Base-Backbone interact. energy: -0.162 local terms energy: -137.090006 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -553.498911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.498911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.877168 (E_RNA) where: Base-Base interactions energy: -404.740 where: short stacking energy: -153.939 Base-Backbone interact. energy: -0.004 local terms energy: -149.229193 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -47.285 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -506.535449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.535449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.464601 (E_RNA) where: Base-Base interactions energy: -375.408 where: short stacking energy: -144.981 Base-Backbone interact. energy: -0.540 local terms energy: -133.516357 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -39.632 Dist. restrs. and SS energy: 2.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -478.843363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.843363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.518963 (E_RNA) where: Base-Base interactions energy: -342.889 where: short stacking energy: -124.619 Base-Backbone interact. energy: 0.399 local terms energy: -138.028687 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -24.409 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -37.358 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -599.707411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.707411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.881181 (E_RNA) where: Base-Base interactions energy: -441.393 where: short stacking energy: -173.147 Base-Backbone interact. energy: -0.001 local terms energy: -158.487747 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -50.564 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: 8 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -592.327044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.327044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.612034 (E_RNA) where: Base-Base interactions energy: -427.307 where: short stacking energy: -165.596 Base-Backbone interact. energy: -0.000 local terms energy: -165.304300 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -49.502 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: 10 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -578.628563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.628563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.986355 (E_RNA) where: Base-Base interactions energy: -419.106 where: short stacking energy: -165.862 Base-Backbone interact. energy: -0.004 local terms energy: -160.684989 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -576.460895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.460895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.190968 (E_RNA) where: Base-Base interactions energy: -420.877 where: short stacking energy: -159.247 Base-Backbone interact. energy: -0.592 local terms energy: -155.721531 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -50.148 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: 5, replica: 3 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -569.695400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.695400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.250423 (E_RNA) where: Base-Base interactions energy: -416.327 where: short stacking energy: -160.612 Base-Backbone interact. energy: -0.013 local terms energy: -153.910339 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -555.103535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.103535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.378844 (E_RNA) where: Base-Base interactions energy: -413.447 where: short stacking energy: -157.575 Base-Backbone interact. energy: -0.449 local terms energy: -145.958313 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.476 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -554.778997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.778997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.961089 (E_RNA) where: Base-Base interactions energy: -416.542 where: short stacking energy: -158.913 Base-Backbone interact. energy: -0.282 local terms energy: -138.137361 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -49.682 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -549.658352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.658352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.859372 (E_RNA) where: Base-Base interactions energy: -406.190 where: short stacking energy: -155.960 Base-Backbone interact. energy: -0.593 local terms energy: -144.075677 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -497.591465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.591465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.650935 (E_RNA) where: Base-Base interactions energy: -377.830 where: short stacking energy: -142.041 Base-Backbone interact. energy: -0.646 local terms energy: -121.174668 where: bonds (distance) C4'-P energy: -7.606 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -39.609 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -488.166472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.166472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.076835 (E_RNA) where: Base-Base interactions energy: -355.003 where: short stacking energy: -135.353 Base-Backbone interact. energy: 0.780 local terms energy: -135.854195 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -37.986 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: 1, replica: 7 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -600.225324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.225324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.614432 (E_RNA) where: Base-Base interactions energy: -435.662 where: short stacking energy: -169.156 Base-Backbone interact. energy: -0.001 local terms energy: -165.678518 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -593.406010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.406010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.542372 (E_RNA) where: Base-Base interactions energy: -435.319 where: short stacking energy: -164.242 Base-Backbone interact. energy: -0.157 local terms energy: -158.066134 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -48.325 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: 4 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -582.440493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.440493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.913705 (E_RNA) where: Base-Base interactions energy: -430.803 where: short stacking energy: -163.717 Base-Backbone interact. energy: -0.001 local terms energy: -152.110567 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -47.756 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -576.890321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.890321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.010398 (E_RNA) where: Base-Base interactions energy: -422.276 where: short stacking energy: -161.729 Base-Backbone interact. energy: -0.216 local terms energy: -155.369719 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -574.993083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.993083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.300386 (E_RNA) where: Base-Base interactions energy: -423.449 where: short stacking energy: -160.639 Base-Backbone interact. energy: -0.002 local terms energy: -151.849672 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -551.214552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.214552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.785729 (E_RNA) where: Base-Base interactions energy: -404.032 where: short stacking energy: -150.682 Base-Backbone interact. energy: -0.125 local terms energy: -148.153999 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -46.898 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -558.626048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.626048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.359509 (E_RNA) where: Base-Base interactions energy: -412.996 where: short stacking energy: -160.129 Base-Backbone interact. energy: 0.395 local terms energy: -146.758751 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -50.983 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: 8, replica: 2 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -538.518317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.518317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.026504 (E_RNA) where: Base-Base interactions energy: -396.232 where: short stacking energy: -142.105 Base-Backbone interact. energy: -0.251 local terms energy: -142.542959 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -476.961622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.961622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.724054 (E_RNA) where: Base-Base interactions energy: -361.293 where: short stacking energy: -124.479 Base-Backbone interact. energy: -0.456 local terms energy: -118.975109 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -38.346 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: 10, replica: 6 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -491.846294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.846294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.410092 (E_RNA) where: Base-Base interactions energy: -369.915 where: short stacking energy: -134.071 Base-Backbone interact. energy: 2.185 local terms energy: -125.679708 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -35.155 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -592.539937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.539937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.737773 (E_RNA) where: Base-Base interactions energy: -433.432 where: short stacking energy: -162.873 Base-Backbone interact. energy: -0.157 local terms energy: -159.149103 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -592.834821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.834821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.149162 (E_RNA) where: Base-Base interactions energy: -424.597 where: short stacking energy: -165.258 Base-Backbone interact. energy: -0.122 local terms energy: -168.430584 where: bonds (distance) C4'-P energy: -31.660 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -50.487 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: 8 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -584.215584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.215584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.477956 (E_RNA) where: Base-Base interactions energy: -426.329 where: short stacking energy: -165.167 Base-Backbone interact. energy: -0.003 local terms energy: -158.145148 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -50.537 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: 399 Temperature: 1.050000 Total energy: -579.417454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.417454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.771652 (E_RNA) where: Base-Base interactions energy: -421.533 where: short stacking energy: -163.501 Base-Backbone interact. energy: -0.022 local terms energy: -158.217178 where: bonds (distance) C4'-P energy: -32.113 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -568.413307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.413307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.847973 (E_RNA) where: Base-Base interactions energy: -423.728 where: short stacking energy: -160.066 Base-Backbone interact. energy: -0.003 local terms energy: -145.992062 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -50.395 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -561.172464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.172464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.932991 (E_RNA) where: Base-Base interactions energy: -415.432 where: short stacking energy: -153.820 Base-Backbone interact. energy: -0.023 local terms energy: -146.478267 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -48.471 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: 7, replica: 9 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -549.757108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.757108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.060227 (E_RNA) where: Base-Base interactions energy: -410.302 where: short stacking energy: -151.243 Base-Backbone interact. energy: -0.020 local terms energy: -139.738178 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -48.589 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: 2 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -532.101970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.101970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.031358 (E_RNA) where: Base-Base interactions energy: -401.240 where: short stacking energy: -157.541 Base-Backbone interact. energy: -0.213 local terms energy: -131.578446 where: bonds (distance) C4'-P energy: -15.347 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -20.360 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -45.484 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -497.298852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.298852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.200458 (E_RNA) where: Base-Base interactions energy: -369.620 where: short stacking energy: -136.110 Base-Backbone interact. energy: -0.049 local terms energy: -129.531344 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -21.398 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -37.827 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -489.241395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.241395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.201795 (E_RNA) where: Base-Base interactions energy: -380.982 where: short stacking energy: -132.343 Base-Backbone interact. energy: 0.442 local terms energy: -114.661429 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -37.262 Dist. restrs. and SS energy: 5.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -598.368627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.368627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.487059 (E_RNA) where: Base-Base interactions energy: -438.023 where: short stacking energy: -175.556 Base-Backbone interact. energy: -0.008 local terms energy: -160.455738 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -587.444680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.444680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.592618 (E_RNA) where: Base-Base interactions energy: -436.256 where: short stacking energy: -164.912 Base-Backbone interact. energy: -0.002 local terms energy: -151.921154 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -46.242 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -586.365535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.365535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.932947 (E_RNA) where: Base-Base interactions energy: -427.106 where: short stacking energy: -162.615 Base-Backbone interact. energy: -0.003 local terms energy: -159.824535 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -51.973 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -579.214213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.214213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.771349 (E_RNA) where: Base-Base interactions energy: -427.036 where: short stacking energy: -165.732 Base-Backbone interact. energy: -0.002 local terms energy: -152.733244 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -16.690 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -51.312 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: 1 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -575.659196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.659196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.873931 (E_RNA) where: Base-Base interactions energy: -431.591 where: short stacking energy: -164.246 Base-Backbone interact. energy: -0.001 local terms energy: -144.282007 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -552.962548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.962548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.509872 (E_RNA) where: Base-Base interactions energy: -409.288 where: short stacking energy: -153.816 Base-Backbone interact. energy: -0.002 local terms energy: -144.220261 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -48.212 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -554.493207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.493207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.094553 (E_RNA) where: Base-Base interactions energy: -403.856 where: short stacking energy: -156.845 Base-Backbone interact. energy: -0.000 local terms energy: -151.238535 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -538.461813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.461813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.061060 (E_RNA) where: Base-Base interactions energy: -403.024 where: short stacking energy: -156.359 Base-Backbone interact. energy: -0.268 local terms energy: -135.768389 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -49.485 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: 9, replica: 6 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -492.287326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.287326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.554061 (E_RNA) where: Base-Base interactions energy: -358.963 where: short stacking energy: -135.081 Base-Backbone interact. energy: -0.181 local terms energy: -135.410241 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -39.986 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -489.592551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.592551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.312636 (E_RNA) where: Base-Base interactions energy: -367.262 where: short stacking energy: -131.425 Base-Backbone interact. energy: -0.309 local terms energy: -125.741729 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -34.755 Dist. restrs. and SS energy: 3.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -599.313863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.313863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.426357 (E_RNA) where: Base-Base interactions energy: -430.865 where: short stacking energy: -170.292 Base-Backbone interact. energy: -0.001 local terms energy: -168.559936 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -28.089 tors. eta vs tors. theta energy: -51.555 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -587.362540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.362540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.570939 (E_RNA) where: Base-Base interactions energy: -431.287 where: short stacking energy: -166.751 Base-Backbone interact. energy: -0.001 local terms energy: -156.283681 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -48.685 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: 7 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -579.354682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.354682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.474177 (E_RNA) where: Base-Base interactions energy: -425.867 where: short stacking energy: -167.356 Base-Backbone interact. energy: -0.003 local terms energy: -154.689257 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.085 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -575.770144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.770144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.224241 (E_RNA) where: Base-Base interactions energy: -418.229 where: short stacking energy: -166.092 Base-Backbone interact. energy: -0.043 local terms energy: -157.955218 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -576.588708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.588708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.412485 (E_RNA) where: Base-Base interactions energy: -423.825 where: short stacking energy: -164.344 Base-Backbone interact. energy: -0.001 local terms energy: -153.587016 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -46.671 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: 6, replica: 10 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -561.759581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.759581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.219805 (E_RNA) where: Base-Base interactions energy: -422.374 where: short stacking energy: -159.881 Base-Backbone interact. energy: -0.008 local terms energy: -140.711594 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -48.087 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -557.272283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.272283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.622250 (E_RNA) where: Base-Base interactions energy: -414.188 where: short stacking energy: -162.585 Base-Backbone interact. energy: -0.084 local terms energy: -144.349877 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -48.420 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: 8, replica: 2 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -555.019347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.019347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.755335 (E_RNA) where: Base-Base interactions energy: -418.600 where: short stacking energy: -164.658 Base-Backbone interact. energy: -0.011 local terms energy: -137.143943 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -50.602 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: 9, replica: 6 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -483.504975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.504975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.416088 (E_RNA) where: Base-Base interactions energy: -374.226 where: short stacking energy: -133.927 Base-Backbone interact. energy: 0.662 local terms energy: -112.851662 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -16.758 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -36.446 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: 10, replica: 5 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -478.230712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.230712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.512226 (E_RNA) where: Base-Base interactions energy: -358.909 where: short stacking energy: -127.972 Base-Backbone interact. energy: -2.777 local terms energy: -119.826654 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -19.396 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -37.630 Dist. restrs. and SS energy: 3.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -597.063861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.063861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.242957 (E_RNA) where: Base-Base interactions energy: -437.226 where: short stacking energy: -171.361 Base-Backbone interact. energy: -0.165 local terms energy: -159.852197 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -594.109252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.109252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.253897 (E_RNA) where: Base-Base interactions energy: -424.019 where: short stacking energy: -161.500 Base-Backbone interact. energy: -0.003 local terms energy: -171.170359 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -51.405 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -583.418521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.418521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.954764 (E_RNA) where: Base-Base interactions energy: -429.089 where: short stacking energy: -167.927 Base-Backbone interact. energy: -0.001 local terms energy: -155.260202 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -575.401947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.401947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.817952 (E_RNA) where: Base-Base interactions energy: -422.494 where: short stacking energy: -160.820 Base-Backbone interact. energy: -0.127 local terms energy: -153.859718 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -52.172 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -576.337573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.337573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.826006 (E_RNA) where: Base-Base interactions energy: -423.450 where: short stacking energy: -157.749 Base-Backbone interact. energy: -0.278 local terms energy: -153.098519 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -50.658 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: 6, replica: 10 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -555.256644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.256644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.620984 (E_RNA) where: Base-Base interactions energy: -408.787 where: short stacking energy: -151.215 Base-Backbone interact. energy: -0.593 local terms energy: -146.241636 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -49.410 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: 2 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -562.356816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.356816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.442058 (E_RNA) where: Base-Base interactions energy: -420.903 where: short stacking energy: -162.748 Base-Backbone interact. energy: -0.002 local terms energy: -141.537034 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -542.483832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.483832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.779339 (E_RNA) where: Base-Base interactions energy: -398.838 where: short stacking energy: -153.250 Base-Backbone interact. energy: 1.422 local terms energy: -145.362652 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -49.474 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: 9, replica: 5 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -499.600685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.600685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.627323 (E_RNA) where: Base-Base interactions energy: -368.882 where: short stacking energy: -137.451 Base-Backbone interact. energy: -0.258 local terms energy: -136.923922 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -37.114 Dist. restrs. and SS energy: 4.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.436 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -470.826772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.826772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.884579 (E_RNA) where: Base-Base interactions energy: -346.861 where: short stacking energy: -123.002 Base-Backbone interact. energy: -0.001 local terms energy: -127.022362 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -18.789 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -39.452 Dist. restrs. and SS energy: 3.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -603.120398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.120398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.072925 (E_RNA) where: Base-Base interactions energy: -440.231 where: short stacking energy: -171.397 Base-Backbone interact. energy: -0.021 local terms energy: -163.821111 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -35.451 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -52.018 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: 2, replica: 4 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -589.727288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.727288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.364538 (E_RNA) where: Base-Base interactions energy: -429.049 where: short stacking energy: -165.154 Base-Backbone interact. energy: -0.214 local terms energy: -161.101187 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -591.075449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.075449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.262266 (E_RNA) where: Base-Base interactions energy: -433.948 where: short stacking energy: -170.929 Base-Backbone interact. energy: -0.001 local terms energy: -157.314020 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -48.531 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -583.129428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.129428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.492238 (E_RNA) where: Base-Base interactions energy: -436.300 where: short stacking energy: -169.293 Base-Backbone interact. energy: -0.301 local terms energy: -146.905838 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -51.461 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -577.526370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.526370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.284832 (E_RNA) where: Base-Base interactions energy: -416.845 where: short stacking energy: -160.896 Base-Backbone interact. energy: -0.004 local terms energy: -161.435469 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -50.379 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: 6, replica: 10 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -571.761243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.761243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.810186 (E_RNA) where: Base-Base interactions energy: -422.512 where: short stacking energy: -159.104 Base-Backbone interact. energy: -0.096 local terms energy: -149.711118 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -52.190 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -558.191943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.191943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.637193 (E_RNA) where: Base-Base interactions energy: -409.606 where: short stacking energy: -155.454 Base-Backbone interact. energy: -0.021 local terms energy: -149.010310 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -47.888 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -538.308108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.308108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.853424 (E_RNA) where: Base-Base interactions energy: -399.057 where: short stacking energy: -156.131 Base-Backbone interact. energy: -0.003 local terms energy: -139.793228 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -47.242 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -498.160671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.160671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.347989 (E_RNA) where: Base-Base interactions energy: -359.061 where: short stacking energy: -129.597 Base-Backbone interact. energy: -0.520 local terms energy: -139.833615 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -42.100 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -491.469408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.469408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.022604 (E_RNA) where: Base-Base interactions energy: -376.659 where: short stacking energy: -136.532 Base-Backbone interact. energy: -0.688 local terms energy: -114.675452 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -36.372 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: 1, replica: 4 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -592.824197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.824197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.373083 (E_RNA) where: Base-Base interactions energy: -434.166 where: short stacking energy: -167.394 Base-Backbone interact. energy: -0.011 local terms energy: -159.196043 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -29.204 tors. eta vs tors. theta energy: -49.861 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: 3 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -587.677379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.677379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.823194 (E_RNA) where: Base-Base interactions energy: -436.473 where: short stacking energy: -166.904 Base-Backbone interact. energy: -0.005 local terms energy: -151.345938 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -592.162823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.162823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.423025 (E_RNA) where: Base-Base interactions energy: -432.202 where: short stacking energy: -166.869 Base-Backbone interact. energy: -0.001 local terms energy: -160.744049 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -51.789 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -581.127167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.127167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.053030 (E_RNA) where: Base-Base interactions energy: -429.418 where: short stacking energy: -164.170 Base-Backbone interact. energy: -0.012 local terms energy: -152.623812 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -564.542352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.542352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.383232 (E_RNA) where: Base-Base interactions energy: -404.810 where: short stacking energy: -163.236 Base-Backbone interact. energy: -0.019 local terms energy: -160.554106 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -564.454728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.454728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.619742 (E_RNA) where: Base-Base interactions energy: -417.414 where: short stacking energy: -161.414 Base-Backbone interact. energy: -0.020 local terms energy: -147.184933 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -47.467 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -560.545490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.545490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.328306 (E_RNA) where: Base-Base interactions energy: -415.523 where: short stacking energy: -159.511 Base-Backbone interact. energy: -0.287 local terms energy: -145.518672 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -51.171 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -561.678413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.678413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.160544 (E_RNA) where: Base-Base interactions energy: -418.265 where: short stacking energy: -152.673 Base-Backbone interact. energy: -0.004 local terms energy: -143.891740 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -48.022 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: 6 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -480.297022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.297022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.475033 (E_RNA) where: Base-Base interactions energy: -365.212 where: short stacking energy: -125.075 Base-Backbone interact. energy: 2.410 local terms energy: -120.672371 where: bonds (distance) C4'-P energy: -13.692 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -39.025 Dist. restrs. and SS energy: 3.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -472.174048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.174048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.399232 (E_RNA) where: Base-Base interactions energy: -353.865 where: short stacking energy: -132.255 Base-Backbone interact. energy: 1.441 local terms energy: -125.975144 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -33.632 Dist. restrs. and SS energy: 6.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -602.525817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.525817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.551149 (E_RNA) where: Base-Base interactions energy: -438.832 where: short stacking energy: -165.349 Base-Backbone interact. energy: -0.001 local terms energy: -163.717678 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -588.559887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.559887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.903727 (E_RNA) where: Base-Base interactions energy: -435.501 where: short stacking energy: -165.953 Base-Backbone interact. energy: -0.002 local terms energy: -153.401063 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -47.316 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: 7 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -585.011327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.011327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.511262 (E_RNA) where: Base-Base interactions energy: -430.662 where: short stacking energy: -169.548 Base-Backbone interact. energy: -0.297 local terms energy: -154.552331 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -50.942 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -569.946940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.946940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.303225 (E_RNA) where: Base-Base interactions energy: -419.667 where: short stacking energy: -159.756 Base-Backbone interact. energy: -0.148 local terms energy: -150.487900 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -50.953 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: 5, replica: 1 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -572.292908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.292908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.678863 (E_RNA) where: Base-Base interactions energy: -424.285 where: short stacking energy: -162.059 Base-Backbone interact. energy: -0.035 local terms energy: -148.497054 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -47.916 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -564.410862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.410862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.905691 (E_RNA) where: Base-Base interactions energy: -417.440 where: short stacking energy: -159.092 Base-Backbone interact. energy: -0.015 local terms energy: -147.450525 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -559.406004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.406004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.553095 (E_RNA) where: Base-Base interactions energy: -410.027 where: short stacking energy: -154.410 Base-Backbone interact. energy: -0.613 local terms energy: -148.912834 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -47.695 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -554.895170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.895170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.317956 (E_RNA) where: Base-Base interactions energy: -401.927 where: short stacking energy: -154.026 Base-Backbone interact. energy: -0.001 local terms energy: -153.389951 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -48.920 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: 9, replica: 6 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -490.812403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.812403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.900784 (E_RNA) where: Base-Base interactions energy: -372.821 where: short stacking energy: -140.164 Base-Backbone interact. energy: 0.616 local terms energy: -122.696403 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -36.499 Dist. restrs. and SS energy: 4.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -455.715295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.715295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.526615 (E_RNA) where: Base-Base interactions energy: -336.215 where: short stacking energy: -130.219 Base-Backbone interact. energy: -0.213 local terms energy: -124.098935 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -33.526 Dist. restrs. and SS energy: 4.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -589.976841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.976841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.676279 (E_RNA) where: Base-Base interactions energy: -425.854 where: short stacking energy: -162.474 Base-Backbone interact. energy: -0.004 local terms energy: -164.818074 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -33.018 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -593.522190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.522190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.764112 (E_RNA) where: Base-Base interactions energy: -433.156 where: short stacking energy: -171.206 Base-Backbone interact. energy: -0.008 local terms energy: -160.599914 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -26.700 tors. eta vs tors. theta energy: -50.501 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: 406 Temperature: 1.000000 Total energy: -571.892317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.892317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.194982 (E_RNA) where: Base-Base interactions energy: -415.993 where: short stacking energy: -157.324 Base-Backbone interact. energy: -0.001 local terms energy: -156.200507 where: bonds (distance) C4'-P energy: -31.186 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -47.606 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: 4, replica: 7 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -588.784596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.784596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.163913 (E_RNA) where: Base-Base interactions energy: -427.994 where: short stacking energy: -165.046 Base-Backbone interact. energy: -0.043 local terms energy: -161.127678 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -570.216245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.216245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.053390 (E_RNA) where: Base-Base interactions energy: -424.213 where: short stacking energy: -163.931 Base-Backbone interact. energy: -0.523 local terms energy: -146.317910 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -569.881357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.881357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.547399 (E_RNA) where: Base-Base interactions energy: -416.430 where: short stacking energy: -160.216 Base-Backbone interact. energy: -0.157 local terms energy: -153.960318 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -32.305 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -49.886 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: 7, replica: 2 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -555.404815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.404815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.289240 (E_RNA) where: Base-Base interactions energy: -411.927 where: short stacking energy: -164.028 Base-Backbone interact. energy: -0.199 local terms energy: -144.162580 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -562.263096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.263096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.097114 (E_RNA) where: Base-Base interactions energy: -406.746 where: short stacking energy: -150.177 Base-Backbone interact. energy: -0.044 local terms energy: -156.307244 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -47.619 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: 9, replica: 5 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -493.699098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.699098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.014229 (E_RNA) where: Base-Base interactions energy: -357.731 where: short stacking energy: -134.332 Base-Backbone interact. energy: -1.166 local terms energy: -138.215489 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -39.390 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.098 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -489.932798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.932798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.839724 (E_RNA) where: Base-Base interactions energy: -362.411 where: short stacking energy: -133.614 Base-Backbone interact. energy: -1.667 local terms energy: -127.761668 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -22.881 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -38.396 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: 1, replica: 3 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -601.140770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.140770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.455397 (E_RNA) where: Base-Base interactions energy: -439.816 where: short stacking energy: -172.920 Base-Backbone interact. energy: -0.006 local terms energy: -161.633574 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -52.051 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: 10 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -584.899054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.899054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.280898 (E_RNA) where: Base-Base interactions energy: -430.010 where: short stacking energy: -163.361 Base-Backbone interact. energy: -0.042 local terms energy: -155.228570 where: bonds (distance) C4'-P energy: -32.999 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -48.916 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: 4 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -584.737305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.737305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.954560 (E_RNA) where: Base-Base interactions energy: -426.081 where: short stacking energy: -163.393 Base-Backbone interact. energy: -0.243 local terms energy: -158.630520 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -49.215 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: 7 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -585.798229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.798229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.056784 (E_RNA) where: Base-Base interactions energy: -434.300 where: short stacking energy: -170.684 Base-Backbone interact. energy: -0.001 local terms energy: -151.872584 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 0.259 (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: 1 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -564.052785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.052785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.310712 (E_RNA) where: Base-Base interactions energy: -414.230 where: short stacking energy: -159.695 Base-Backbone interact. energy: -0.069 local terms energy: -150.011707 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -19.991 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -571.289376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.289376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.489803 (E_RNA) where: Base-Base interactions energy: -415.412 where: short stacking energy: -158.441 Base-Backbone interact. energy: -0.001 local terms energy: -156.076860 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -566.416562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.416562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.028226 (E_RNA) where: Base-Base interactions energy: -423.081 where: short stacking energy: -163.189 Base-Backbone interact. energy: -0.007 local terms energy: -143.940315 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -561.845473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.845473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.180787 (E_RNA) where: Base-Base interactions energy: -410.234 where: short stacking energy: -157.780 Base-Backbone interact. energy: -0.041 local terms energy: -151.905825 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -513.458674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.458674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.052590 (E_RNA) where: Base-Base interactions energy: -379.852 where: short stacking energy: -136.521 Base-Backbone interact. energy: -1.741 local terms energy: -132.459554 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -36.782 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: 10, replica: 6 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -496.419038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.419038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.702991 (E_RNA) where: Base-Base interactions energy: -379.137 where: short stacking energy: -141.442 Base-Backbone interact. energy: -0.326 local terms energy: -120.239932 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -17.234 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -37.794 Dist. restrs. and SS energy: 3.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -602.189257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.189257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.487026 (E_RNA) where: Base-Base interactions energy: -441.227 where: short stacking energy: -170.403 Base-Backbone interact. energy: -0.002 local terms energy: -161.258593 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -49.238 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: 3 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -599.020372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.020372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.556892 (E_RNA) where: Base-Base interactions energy: -442.744 where: short stacking energy: -173.459 Base-Backbone interact. energy: -0.000 local terms energy: -156.813158 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -35.076 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -51.895 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -591.176875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.176875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.489144 (E_RNA) where: Base-Base interactions energy: -429.715 where: short stacking energy: -169.902 Base-Backbone interact. energy: -0.041 local terms energy: -161.732641 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -578.048246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.048246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.219080 (E_RNA) where: Base-Base interactions energy: -425.420 where: short stacking energy: -162.322 Base-Backbone interact. energy: -0.002 local terms energy: -152.796797 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -50.866 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -566.304243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.304243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.563915 (E_RNA) where: Base-Base interactions energy: -422.283 where: short stacking energy: -165.433 Base-Backbone interact. energy: -0.397 local terms energy: -143.884558 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -568.328571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.328571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.699586 (E_RNA) where: Base-Base interactions energy: -419.538 where: short stacking energy: -165.867 Base-Backbone interact. energy: -0.045 local terms energy: -149.116416 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -17.568 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -569.474287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.474287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.647002 (E_RNA) where: Base-Base interactions energy: -420.390 where: short stacking energy: -166.682 Base-Backbone interact. energy: -0.000 local terms energy: -149.256771 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -553.843102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.843102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.387652 (E_RNA) where: Base-Base interactions energy: -416.083 where: short stacking energy: -154.063 Base-Backbone interact. energy: 1.173 local terms energy: -139.478177 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -47.929 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -514.440722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.440722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.904200 (E_RNA) where: Base-Base interactions energy: -386.140 where: short stacking energy: -142.269 Base-Backbone interact. energy: 0.618 local terms energy: -130.381399 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -37.965 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: 5 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -489.327676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.327676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.976325 (E_RNA) where: Base-Base interactions energy: -359.790 where: short stacking energy: -130.560 Base-Backbone interact. energy: -1.438 local terms energy: -130.748324 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -37.308 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: 1, replica: 10 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -604.226208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.226208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.313757 (E_RNA) where: Base-Base interactions energy: -437.745 where: short stacking energy: -170.305 Base-Backbone interact. energy: -0.576 local terms energy: -171.811225 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -33.233 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -51.309 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.819 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -601.830320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.830320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.178083 (E_RNA) where: Base-Base interactions energy: -441.565 where: short stacking energy: -169.866 Base-Backbone interact. energy: -0.001 local terms energy: -160.612767 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -52.572 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: 3, replica: 7 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -583.392005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.392005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.670483 (E_RNA) where: Base-Base interactions energy: -426.660 where: short stacking energy: -160.479 Base-Backbone interact. energy: -0.001 local terms energy: -157.009433 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -32.645 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -563.427317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.427317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.854358 (E_RNA) where: Base-Base interactions energy: -415.834 where: short stacking energy: -156.234 Base-Backbone interact. energy: -0.166 local terms energy: -147.854389 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -49.290 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: 4 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -574.554106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.554106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.173242 (E_RNA) where: Base-Base interactions energy: -424.129 where: short stacking energy: -165.872 Base-Backbone interact. energy: 0.427 local terms energy: -151.471107 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -566.719379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.719379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.253123 (E_RNA) where: Base-Base interactions energy: -424.292 where: short stacking energy: -162.081 Base-Backbone interact. energy: -0.003 local terms energy: -142.958486 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -22.485 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -557.687771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.687771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.337382 (E_RNA) where: Base-Base interactions energy: -410.472 where: short stacking energy: -158.510 Base-Backbone interact. energy: -0.025 local terms energy: -147.840126 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -50.988 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: 8, replica: 6 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -501.852894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.852894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.015904 (E_RNA) where: Base-Base interactions energy: -375.585 where: short stacking energy: -134.474 Base-Backbone interact. energy: -0.307 local terms energy: -129.123186 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -39.062 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: 9, replica: 8 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -535.979621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.979621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.424202 (E_RNA) where: Base-Base interactions energy: -397.193 where: short stacking energy: -150.155 Base-Backbone interact. energy: -0.067 local terms energy: -139.164754 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -47.795 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -487.370349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.370349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.649918 (E_RNA) where: Base-Base interactions energy: -373.180 where: short stacking energy: -136.432 Base-Backbone interact. energy: 0.080 local terms energy: -118.549625 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -36.468 Dist. restrs. and SS energy: 4.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -608.936013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.936013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.075978 (E_RNA) where: Base-Base interactions energy: -439.145 where: short stacking energy: -164.711 Base-Backbone interact. energy: -0.041 local terms energy: -170.080539 where: bonds (distance) C4'-P energy: -31.503 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -27.962 tors. eta vs tors. theta energy: -51.758 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -593.421750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.421750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.823421 (E_RNA) where: Base-Base interactions energy: -434.038 where: short stacking energy: -166.294 Base-Backbone interact. energy: -0.577 local terms energy: -160.330617 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -572.995611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.995611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.796149 (E_RNA) where: Base-Base interactions energy: -411.092 where: short stacking energy: -153.881 Base-Backbone interact. energy: -0.006 local terms energy: -162.698493 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -47.522 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: 4, replica: 7 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -581.021054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.021054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.063107 (E_RNA) where: Base-Base interactions energy: -415.940 where: short stacking energy: -157.833 Base-Backbone interact. energy: -0.001 local terms energy: -166.199651 where: bonds (distance) C4'-P energy: -35.678 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.077 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -567.135246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.135246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.243165 (E_RNA) where: Base-Base interactions energy: -416.800 where: short stacking energy: -161.307 Base-Backbone interact. energy: -0.002 local terms energy: -150.441515 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -48.918 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: 6, replica: 4 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -574.399802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.399802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.019312 (E_RNA) where: Base-Base interactions energy: -416.272 where: short stacking energy: -154.751 Base-Backbone interact. energy: -0.002 local terms energy: -158.744553 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -48.747 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: 9 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -557.330939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.330939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.178552 (E_RNA) where: Base-Base interactions energy: -412.568 where: short stacking energy: -157.954 Base-Backbone interact. energy: -0.001 local terms energy: -145.609483 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -47.487 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: 8, replica: 6 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -491.756373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.756373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.768651 (E_RNA) where: Base-Base interactions energy: -358.933 where: short stacking energy: -135.743 Base-Backbone interact. energy: 1.677 local terms energy: -139.513369 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -35.868 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: 9, replica: 8 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -536.411075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.411075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.719946 (E_RNA) where: Base-Base interactions energy: -401.007 where: short stacking energy: -150.020 Base-Backbone interact. energy: -0.003 local terms energy: -135.710025 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -46.481 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: 10, replica: 5 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -489.106869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.106869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.870757 (E_RNA) where: Base-Base interactions energy: -363.276 where: short stacking energy: -130.571 Base-Backbone interact. energy: 0.635 local terms energy: -131.229355 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -40.670 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: 1, replica: 3 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -596.315866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.315866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.615990 (E_RNA) where: Base-Base interactions energy: -435.159 where: short stacking energy: -167.545 Base-Backbone interact. energy: -0.001 local terms energy: -162.652554 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.196 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -578.684289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.684289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.145220 (E_RNA) where: Base-Base interactions energy: -422.513 where: short stacking energy: -165.744 Base-Backbone interact. energy: -0.117 local terms energy: -156.514454 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -49.265 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: 10 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -591.774972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.774972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.015022 (E_RNA) where: Base-Base interactions energy: -433.983 where: short stacking energy: -166.025 Base-Backbone interact. energy: -0.243 local terms energy: -159.306672 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -52.105 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.518 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -577.931659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.931659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.053351 (E_RNA) where: Base-Base interactions energy: -421.965 where: short stacking energy: -165.512 Base-Backbone interact. energy: -0.002 local terms energy: -156.488440 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -584.345021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.345021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.026245 (E_RNA) where: Base-Base interactions energy: -421.734 where: short stacking energy: -165.169 Base-Backbone interact. energy: -0.165 local terms energy: -163.127162 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -567.135698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.135698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.362852 (E_RNA) where: Base-Base interactions energy: -422.782 where: short stacking energy: -164.722 Base-Backbone interact. energy: -0.005 local terms energy: -144.575563 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -566.390217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.390217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.430845 (E_RNA) where: Base-Base interactions energy: -404.735 where: short stacking energy: -154.199 Base-Backbone interact. energy: -0.001 local terms energy: -162.695087 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -27.103 tors. eta vs tors. theta energy: -51.137 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: 8 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -524.077284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.077284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.040777 (E_RNA) where: Base-Base interactions energy: -382.041 where: short stacking energy: -141.690 Base-Backbone interact. energy: -0.017 local terms energy: -142.982232 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -32.713 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -42.918 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: 9, replica: 6 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -494.266719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.266719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.263960 (E_RNA) where: Base-Base interactions energy: -370.002 where: short stacking energy: -134.608 Base-Backbone interact. energy: 0.134 local terms energy: -127.395933 where: bonds (distance) C4'-P energy: -12.111 bonds (distance) P-C4' energy: -32.890 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -37.679 Dist. restrs. and SS energy: 2.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -483.749193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.749193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.622779 (E_RNA) where: Base-Base interactions energy: -367.434 where: short stacking energy: -137.305 Base-Backbone interact. energy: 1.108 local terms energy: -122.296940 where: bonds (distance) C4'-P energy: -14.533 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -40.604 Dist. restrs. and SS energy: 4.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -590.120640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.120640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.695643 (E_RNA) where: Base-Base interactions energy: -428.704 where: short stacking energy: -165.662 Base-Backbone interact. energy: -0.624 local terms energy: -161.368126 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -48.686 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: 2, replica: 3 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -602.584988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.584988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.961386 (E_RNA) where: Base-Base interactions energy: -440.329 where: short stacking energy: -171.230 Base-Backbone interact. energy: -0.001 local terms energy: -162.631560 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -51.134 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: 7 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -588.339300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.339300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.579138 (E_RNA) where: Base-Base interactions energy: -428.435 where: short stacking energy: -163.159 Base-Backbone interact. energy: -0.002 local terms energy: -161.073892 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -50.854 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -578.150145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.150145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.502290 (E_RNA) where: Base-Base interactions energy: -434.486 where: short stacking energy: -166.858 Base-Backbone interact. energy: -0.002 local terms energy: -144.172697 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -577.147898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.147898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.358551 (E_RNA) where: Base-Base interactions energy: -427.917 where: short stacking energy: -164.693 Base-Backbone interact. energy: -0.041 local terms energy: -149.400092 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -568.981861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.981861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.289790 (E_RNA) where: Base-Base interactions energy: -416.765 where: short stacking energy: -158.025 Base-Backbone interact. energy: -0.001 local terms energy: -152.524183 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -45.567 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: 4 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -560.304017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.304017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.855250 (E_RNA) where: Base-Base interactions energy: -404.110 where: short stacking energy: -148.996 Base-Backbone interact. energy: -0.001 local terms energy: -156.744595 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -32.923 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -548.437291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.437291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.792227 (E_RNA) where: Base-Base interactions energy: -404.993 where: short stacking energy: -155.035 Base-Backbone interact. energy: -0.001 local terms energy: -143.798618 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -46.981 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: 9, replica: 6 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -510.716068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.716068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.705466 (E_RNA) where: Base-Base interactions energy: -381.590 where: short stacking energy: -140.709 Base-Backbone interact. energy: -0.036 local terms energy: -130.080438 where: bonds (distance) C4'-P energy: -17.753 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -39.192 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: 10, replica: 5 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -494.036225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.036225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.259847 (E_RNA) where: Base-Base interactions energy: -363.738 where: short stacking energy: -134.339 Base-Backbone interact. energy: 0.418 local terms energy: -131.940398 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -34.682 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -603.249137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.249137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.514382 (E_RNA) where: Base-Base interactions energy: -439.328 where: short stacking energy: -171.737 Base-Backbone interact. energy: -0.411 local terms energy: -163.958462 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -33.014 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -589.084605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.084605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.341749 (E_RNA) where: Base-Base interactions energy: -430.581 where: short stacking energy: -172.241 Base-Backbone interact. energy: -0.006 local terms energy: -158.864920 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -48.238 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -585.895798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.895798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.094692 (E_RNA) where: Base-Base interactions energy: -425.627 where: short stacking energy: -162.326 Base-Backbone interact. energy: -0.002 local terms energy: -160.808900 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -50.926 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -599.048738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.048738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.228299 (E_RNA) where: Base-Base interactions energy: -434.196 where: short stacking energy: -166.189 Base-Backbone interact. energy: -0.239 local terms energy: -164.793960 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -51.525 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -574.132060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.132060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.326068 (E_RNA) where: Base-Base interactions energy: -418.924 where: short stacking energy: -164.915 Base-Backbone interact. energy: -0.213 local terms energy: -155.189455 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -569.689936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.689936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.085989 (E_RNA) where: Base-Base interactions energy: -415.959 where: short stacking energy: -153.929 Base-Backbone interact. energy: -0.002 local terms energy: -154.125748 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -563.542603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.542603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.875055 (E_RNA) where: Base-Base interactions energy: -416.612 where: short stacking energy: -157.382 Base-Backbone interact. energy: -0.030 local terms energy: -147.233232 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -47.681 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -507.851160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.851160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.545543 (E_RNA) where: Base-Base interactions energy: -381.135 where: short stacking energy: -135.416 Base-Backbone interact. energy: 1.805 local terms energy: -129.215922 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -38.243 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: 9, replica: 8 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -531.696716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.696716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.374351 (E_RNA) where: Base-Base interactions energy: -389.119 where: short stacking energy: -146.911 Base-Backbone interact. energy: -0.004 local terms energy: -143.252234 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -44.977 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -495.633809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.633809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.589074 (E_RNA) where: Base-Base interactions energy: -366.085 where: short stacking energy: -134.409 Base-Backbone interact. energy: -0.530 local terms energy: -130.973679 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -42.576 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -603.093872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.093872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.388318 (E_RNA) where: Base-Base interactions energy: -438.599 where: short stacking energy: -170.651 Base-Backbone interact. energy: -0.001 local terms energy: -164.787981 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -33.239 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -50.942 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: 2, replica: 1 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -586.523530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.523530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.798509 (E_RNA) where: Base-Base interactions energy: -427.603 where: short stacking energy: -166.726 Base-Backbone interact. energy: -0.126 local terms energy: -159.425077 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -582.135176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.135176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.506936 (E_RNA) where: Base-Base interactions energy: -426.452 where: short stacking energy: -168.985 Base-Backbone interact. energy: -0.518 local terms energy: -155.536414 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -50.763 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -580.574408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.574408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.947379 (E_RNA) where: Base-Base interactions energy: -421.537 where: short stacking energy: -161.120 Base-Backbone interact. energy: -0.048 local terms energy: -159.362307 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -49.600 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: 4 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -572.113229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.113229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.529080 (E_RNA) where: Base-Base interactions energy: -421.951 where: short stacking energy: -157.749 Base-Backbone interact. energy: -0.213 local terms energy: -150.364923 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -50.609 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: 10 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -580.995082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.995082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.247174 (E_RNA) where: Base-Base interactions energy: -417.249 where: short stacking energy: -156.902 Base-Backbone interact. energy: -0.081 local terms energy: -163.917629 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -570.749329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.749329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.568659 (E_RNA) where: Base-Base interactions energy: -411.048 where: short stacking energy: -158.102 Base-Backbone interact. energy: -0.002 local terms energy: -160.518977 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -50.327 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: 6 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -495.115266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.115266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.136911 (E_RNA) where: Base-Base interactions energy: -357.165 where: short stacking energy: -127.813 Base-Backbone interact. energy: -0.668 local terms energy: -140.303941 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -41.248 Dist. restrs. and SS energy: 3.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -496.031908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.031908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.046830 (E_RNA) where: Base-Base interactions energy: -365.557 where: short stacking energy: -136.367 Base-Backbone interact. energy: 4.572 local terms energy: -136.061684 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -41.499 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -539.078549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.078549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.483560 (E_RNA) where: Base-Base interactions energy: -399.640 where: short stacking energy: -151.408 Base-Backbone interact. energy: -0.042 local terms energy: -139.801798 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -603.021712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.021712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.389504 (E_RNA) where: Base-Base interactions energy: -441.438 where: short stacking energy: -175.161 Base-Backbone interact. energy: -0.122 local terms energy: -161.829442 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -28.230 tors. eta vs tors. theta energy: -50.373 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: 1 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -586.630593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.630593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.054879 (E_RNA) where: Base-Base interactions energy: -428.877 where: short stacking energy: -161.454 Base-Backbone interact. energy: -0.010 local terms energy: -158.167856 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -582.888915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.888915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.252559 (E_RNA) where: Base-Base interactions energy: -425.279 where: short stacking energy: -166.771 Base-Backbone interact. energy: -0.122 local terms energy: -158.475757 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -579.006258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.006258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.223133 (E_RNA) where: Base-Base interactions energy: -437.112 where: short stacking energy: -168.629 Base-Backbone interact. energy: -0.012 local terms energy: -142.098331 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -50.471 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: 4 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -571.016790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.016790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.152534 (E_RNA) where: Base-Base interactions energy: -415.815 where: short stacking energy: -161.703 Base-Backbone interact. energy: -0.004 local terms energy: -155.334178 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -568.525551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.525551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.062729 (E_RNA) where: Base-Base interactions energy: -407.653 where: short stacking energy: -161.831 Base-Backbone interact. energy: -0.001 local terms energy: -161.408057 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -51.485 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -553.204636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.204636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.920939 (E_RNA) where: Base-Base interactions energy: -404.850 where: short stacking energy: -154.177 Base-Backbone interact. energy: -0.010 local terms energy: -149.061145 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -49.521 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: 8, replica: 5 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -503.201064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.201064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.698702 (E_RNA) where: Base-Base interactions energy: -377.695 where: short stacking energy: -140.899 Base-Backbone interact. energy: -0.546 local terms energy: -126.457617 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -38.025 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -483.080954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.080954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.424166 (E_RNA) where: Base-Base interactions energy: -370.658 where: short stacking energy: -135.869 Base-Backbone interact. energy: -0.346 local terms energy: -118.420863 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -34.514 Dist. restrs. and SS energy: 6.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -537.688145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.688145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.360167 (E_RNA) where: Base-Base interactions energy: -399.808 where: short stacking energy: -155.174 Base-Backbone interact. energy: -0.617 local terms energy: -137.935803 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -47.643 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: 1, replica: 3 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -593.347167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.347167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.447054 (E_RNA) where: Base-Base interactions energy: -434.016 where: short stacking energy: -169.494 Base-Backbone interact. energy: -0.001 local terms energy: -159.583049 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -587.653565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.653565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.168523 (E_RNA) where: Base-Base interactions energy: -429.111 where: short stacking energy: -163.111 Base-Backbone interact. energy: -0.020 local terms energy: -159.037351 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -51.366 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: 3, replica: 9 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -583.918974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.918974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.561158 (E_RNA) where: Base-Base interactions energy: -430.293 where: short stacking energy: -161.043 Base-Backbone interact. energy: -0.010 local terms energy: -154.258251 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -50.278 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: 7 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -573.544138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.544138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.694625 (E_RNA) where: Base-Base interactions energy: -419.631 where: short stacking energy: -159.379 Base-Backbone interact. energy: -0.001 local terms energy: -155.398827 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -31.593 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -47.650 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.336 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -563.572133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.572133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.720231 (E_RNA) where: Base-Base interactions energy: -419.439 where: short stacking energy: -162.259 Base-Backbone interact. energy: -0.046 local terms energy: -145.235120 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -48.015 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -568.380132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.380132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.946841 (E_RNA) where: Base-Base interactions energy: -408.576 where: short stacking energy: -156.752 Base-Backbone interact. energy: -0.001 local terms energy: -160.370709 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -48.105 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -556.435497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.435497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.060152 (E_RNA) where: Base-Base interactions energy: -414.370 where: short stacking energy: -159.007 Base-Backbone interact. energy: 0.000 local terms energy: -142.690177 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -48.448 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -482.409857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.409857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.492065 (E_RNA) where: Base-Base interactions energy: -376.621 where: short stacking energy: -140.658 Base-Backbone interact. energy: 3.510 local terms energy: -113.380549 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -7.747 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -35.573 Dist. restrs. and SS energy: 4.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -549.041653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.041653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.288232 (E_RNA) where: Base-Base interactions energy: -408.022 where: short stacking energy: -156.782 Base-Backbone interact. energy: -0.001 local terms energy: -141.265316 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -47.767 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -502.154106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.154106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.632465 (E_RNA) where: Base-Base interactions energy: -370.417 where: short stacking energy: -124.052 Base-Backbone interact. energy: -1.005 local terms energy: -134.209828 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -38.821 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: 1, replica: 3 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -602.401913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.401913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.644844 (E_RNA) where: Base-Base interactions energy: -434.731 where: short stacking energy: -169.007 Base-Backbone interact. energy: -0.000 local terms energy: -167.913713 where: bonds (distance) C4'-P energy: -31.079 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -590.424256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.424256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.622352 (E_RNA) where: Base-Base interactions energy: -425.855 where: short stacking energy: -165.245 Base-Backbone interact. energy: -0.460 local terms energy: -164.306588 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -51.487 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: 9 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -586.401825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.401825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.705459 (E_RNA) where: Base-Base interactions energy: -428.328 where: short stacking energy: -166.319 Base-Backbone interact. energy: -0.007 local terms energy: -158.414692 where: bonds (distance) C4'-P energy: -32.096 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -575.877798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.877798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.213458 (E_RNA) where: Base-Base interactions energy: -414.221 where: short stacking energy: -159.484 Base-Backbone interact. energy: -0.234 local terms energy: -161.758627 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -49.044 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -576.097684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.097684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.368343 (E_RNA) where: Base-Base interactions energy: -425.987 where: short stacking energy: -167.101 Base-Backbone interact. energy: -0.007 local terms energy: -150.374508 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -49.266 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: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -561.754691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.754691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.233407 (E_RNA) where: Base-Base interactions energy: -406.248 where: short stacking energy: -157.274 Base-Backbone interact. energy: -0.002 local terms energy: -157.534077 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.550 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -555.051999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.051999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.305016 (E_RNA) where: Base-Base interactions energy: -407.714 where: short stacking energy: -154.658 Base-Backbone interact. energy: -0.010 local terms energy: -147.581581 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -50.956 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: 8 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -567.824001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.824001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.168302 (E_RNA) where: Base-Base interactions energy: -426.908 where: short stacking energy: -166.119 Base-Backbone interact. energy: -0.077 local terms energy: -141.183436 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -48.225 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -483.788955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.788955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.437081 (E_RNA) where: Base-Base interactions energy: -357.028 where: short stacking energy: -127.568 Base-Backbone interact. energy: -0.776 local terms energy: -130.632162 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -34.705 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: 10, replica: 6 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -494.602174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.602174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.605029 (E_RNA) where: Base-Base interactions energy: -372.400 where: short stacking energy: -140.417 Base-Backbone interact. energy: 0.264 local terms energy: -124.469213 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -43.024 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -600.812251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.812251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.964847 (E_RNA) where: Base-Base interactions energy: -431.616 where: short stacking energy: -166.981 Base-Backbone interact. energy: -0.632 local terms energy: -168.716157 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -33.182 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -50.951 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: 1 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -587.008979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.008979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.040702 (E_RNA) where: Base-Base interactions energy: -438.510 where: short stacking energy: -172.609 Base-Backbone interact. energy: -0.028 local terms energy: -148.502339 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -52.816 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -578.106632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.106632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.256763 (E_RNA) where: Base-Base interactions energy: -418.945 where: short stacking energy: -155.042 Base-Backbone interact. energy: -0.042 local terms energy: -159.269501 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -47.605 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -572.585138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.585138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.230088 (E_RNA) where: Base-Base interactions energy: -425.115 where: short stacking energy: -166.363 Base-Backbone interact. energy: -0.055 local terms energy: -148.060646 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -50.858 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: 10 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -574.142693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.142693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.473145 (E_RNA) where: Base-Base interactions energy: -421.537 where: short stacking energy: -164.062 Base-Backbone interact. energy: -0.207 local terms energy: -155.934084 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -31.180 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -47.725 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.205 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -560.239157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.239157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.697972 (E_RNA) where: Base-Base interactions energy: -415.256 where: short stacking energy: -162.204 Base-Backbone interact. energy: -0.702 local terms energy: -144.740284 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -51.396 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -560.242236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.242236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.375832 (E_RNA) where: Base-Base interactions energy: -417.409 where: short stacking energy: -157.992 Base-Backbone interact. energy: -0.000 local terms energy: -142.966080 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -558.629822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.629822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.186524 (E_RNA) where: Base-Base interactions energy: -419.846 where: short stacking energy: -158.628 Base-Backbone interact. energy: -0.003 local terms energy: -139.338034 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -17.461 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -48.514 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: 9, replica: 6 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -506.278347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.278347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.810767 (E_RNA) where: Base-Base interactions energy: -384.868 where: short stacking energy: -139.164 Base-Backbone interact. energy: 2.586 local terms energy: -131.528883 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -38.643 Dist. restrs. and SS energy: 7.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -469.457438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.457438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.612211 (E_RNA) where: Base-Base interactions energy: -344.778 where: short stacking energy: -125.164 Base-Backbone interact. energy: -1.255 local terms energy: -125.578640 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -35.335 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -602.763924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.763924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.017420 (E_RNA) where: Base-Base interactions energy: -437.323 where: short stacking energy: -171.841 Base-Backbone interact. energy: -0.001 local terms energy: -165.693293 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -48.097 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: 1 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -590.365246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.365246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.814784 (E_RNA) where: Base-Base interactions energy: -431.665 where: short stacking energy: -166.532 Base-Backbone interact. energy: -0.126 local terms energy: -159.196781 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -52.021 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -585.947350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.947350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.496276 (E_RNA) where: Base-Base interactions energy: -431.363 where: short stacking energy: -165.754 Base-Backbone interact. energy: -0.002 local terms energy: -155.667695 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -30.560 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -46.602 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -579.742138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.742138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.929762 (E_RNA) where: Base-Base interactions energy: -431.709 where: short stacking energy: -165.591 Base-Backbone interact. energy: -0.156 local terms energy: -149.414001 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.349 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -564.703494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.703494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.332108 (E_RNA) where: Base-Base interactions energy: -411.574 where: short stacking energy: -156.204 Base-Backbone interact. energy: -0.002 local terms energy: -153.756568 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -46.315 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -564.503628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.503628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.892851 (E_RNA) where: Base-Base interactions energy: -413.884 where: short stacking energy: -159.756 Base-Backbone interact. energy: -0.226 local terms energy: -150.782025 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -561.760818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.760818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.268035 (E_RNA) where: Base-Base interactions energy: -413.961 where: short stacking energy: -161.724 Base-Backbone interact. energy: -0.048 local terms energy: -148.258896 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -49.576 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -545.694752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.694752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.289648 (E_RNA) where: Base-Base interactions energy: -414.453 where: short stacking energy: -157.440 Base-Backbone interact. energy: -0.007 local terms energy: -131.830100 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -46.770 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -497.431959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.431959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.262519 (E_RNA) where: Base-Base interactions energy: -361.443 where: short stacking energy: -133.889 Base-Backbone interact. energy: 0.674 local terms energy: -139.493433 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -39.025 Dist. restrs. and SS energy: 2.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -482.850016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.850016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.997178 (E_RNA) where: Base-Base interactions energy: -359.069 where: short stacking energy: -127.670 Base-Backbone interact. energy: -0.270 local terms energy: -126.658132 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -37.593 Dist. restrs. and SS energy: 3.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -593.906925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.906925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.040100 (E_RNA) where: Base-Base interactions energy: -434.289 where: short stacking energy: -166.054 Base-Backbone interact. energy: -0.002 local terms energy: -160.073292 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -47.562 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -593.641359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.641359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.977036 (E_RNA) where: Base-Base interactions energy: -427.968 where: short stacking energy: -167.146 Base-Backbone interact. energy: -0.004 local terms energy: -166.670330 where: bonds (distance) C4'-P energy: -30.757 bonds (distance) P-C4' energy: -32.710 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -587.477365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.477365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.687641 (E_RNA) where: Base-Base interactions energy: -427.649 where: short stacking energy: -165.775 Base-Backbone interact. energy: -0.001 local terms energy: -160.187214 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -578.732112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.732112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.063940 (E_RNA) where: Base-Base interactions energy: -426.806 where: short stacking energy: -166.152 Base-Backbone interact. energy: -0.373 local terms energy: -151.885183 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -580.131473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.131473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.548566 (E_RNA) where: Base-Base interactions energy: -422.621 where: short stacking energy: -166.353 Base-Backbone interact. energy: -0.001 local terms energy: -157.926544 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -48.477 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: 6, replica: 9 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -566.753911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.753911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.123727 (E_RNA) where: Base-Base interactions energy: -420.619 where: short stacking energy: -164.267 Base-Backbone interact. energy: -0.004 local terms energy: -146.500754 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -50.527 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: 420 Temperature: 1.200000 Total energy: -557.782675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.782675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.259782 (E_RNA) where: Base-Base interactions energy: -413.569 where: short stacking energy: -157.253 Base-Backbone interact. energy: -0.172 local terms energy: -144.518111 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -50.897 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: 8, replica: 8 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -562.629807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.629807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.443205 (E_RNA) where: Base-Base interactions energy: -405.414 where: short stacking energy: -154.746 Base-Backbone interact. energy: -0.042 local terms energy: -157.987320 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -46.620 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -508.386837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.386837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.744346 (E_RNA) where: Base-Base interactions energy: -374.671 where: short stacking energy: -141.031 Base-Backbone interact. energy: -2.085 local terms energy: -134.988377 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -39.180 Dist. restrs. and SS energy: 3.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -497.931953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.931953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.735886 (E_RNA) where: Base-Base interactions energy: -391.431 where: short stacking energy: -148.657 Base-Backbone interact. energy: -0.874 local terms energy: -109.430951 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -35.315 Dist. restrs. and SS energy: 3.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -600.005066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.005066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.303950 (E_RNA) where: Base-Base interactions energy: -436.218 where: short stacking energy: -174.199 Base-Backbone interact. energy: -0.332 local terms energy: -165.601516 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -49.152 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.848 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -587.812826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.812826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.443692 (E_RNA) where: Base-Base interactions energy: -436.043 where: short stacking energy: -169.932 Base-Backbone interact. energy: -0.063 local terms energy: -152.338154 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -51.169 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -578.436182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.436182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.726089 (E_RNA) where: Base-Base interactions energy: -422.598 where: short stacking energy: -160.713 Base-Backbone interact. energy: -0.042 local terms energy: -156.207575 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -47.331 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -585.188299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.188299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.522209 (E_RNA) where: Base-Base interactions energy: -429.587 where: short stacking energy: -166.264 Base-Backbone interact. energy: -0.003 local terms energy: -156.076049 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -50.794 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -561.252663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.252663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.408759 (E_RNA) where: Base-Base interactions energy: -422.239 where: short stacking energy: -163.836 Base-Backbone interact. energy: -0.577 local terms energy: -139.592903 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -561.921821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.921821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.722302 (E_RNA) where: Base-Base interactions energy: -404.192 where: short stacking energy: -152.944 Base-Backbone interact. energy: -0.250 local terms energy: -158.279482 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -49.341 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: 9 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -556.691022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.691022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.415394 (E_RNA) where: Base-Base interactions energy: -410.468 where: short stacking energy: -161.276 Base-Backbone interact. energy: -0.012 local terms energy: -147.522622 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -48.763 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -560.995646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.995646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.145641 (E_RNA) where: Base-Base interactions energy: -418.932 where: short stacking energy: -163.753 Base-Backbone interact. energy: -0.002 local terms energy: -142.211187 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -501.404146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.404146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.414002 (E_RNA) where: Base-Base interactions energy: -376.245 where: short stacking energy: -136.170 Base-Backbone interact. energy: 0.451 local terms energy: -126.620011 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -40.672 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: 10, replica: 6 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -484.860057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.860057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.460949 (E_RNA) where: Base-Base interactions energy: -356.253 where: short stacking energy: -135.660 Base-Backbone interact. energy: -0.747 local terms energy: -131.460938 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -36.098 Dist. restrs. and SS energy: 3.601 (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: 10 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -596.895225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.895225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.929569 (E_RNA) where: Base-Base interactions energy: -437.663 where: short stacking energy: -166.650 Base-Backbone interact. energy: -0.027 local terms energy: -159.238841 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -597.206613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.206613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.819625 (E_RNA) where: Base-Base interactions energy: -428.402 where: short stacking energy: -164.871 Base-Backbone interact. energy: -0.001 local terms energy: -169.416572 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -33.035 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -50.447 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: 3, replica: 1 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -578.482136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.482136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.931646 (E_RNA) where: Base-Base interactions energy: -418.976 where: short stacking energy: -159.529 Base-Backbone interact. energy: -0.632 local terms energy: -159.351813 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -577.413354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.413354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.564817 (E_RNA) where: Base-Base interactions energy: -413.234 where: short stacking energy: -158.567 Base-Backbone interact. energy: -0.003 local terms energy: -164.327522 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -50.330 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: 5, replica: 4 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -567.179983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.179983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.653742 (E_RNA) where: Base-Base interactions energy: -419.415 where: short stacking energy: -155.753 Base-Backbone interact. energy: -0.576 local terms energy: -147.662738 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -46.534 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: 2 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -555.008420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.008420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.558812 (E_RNA) where: Base-Base interactions energy: -405.904 where: short stacking energy: -159.059 Base-Backbone interact. energy: -0.037 local terms energy: -149.617210 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -47.059 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: 8 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -562.711284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.711284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.221039 (E_RNA) where: Base-Base interactions energy: -421.865 where: short stacking energy: -160.331 Base-Backbone interact. energy: -0.000 local terms energy: -141.355223 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -48.503 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: 9 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -537.448647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.448647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.066433 (E_RNA) where: Base-Base interactions energy: -402.406 where: short stacking energy: -151.757 Base-Backbone interact. energy: -0.035 local terms energy: -136.221824 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -44.884 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -478.476122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.476122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.149530 (E_RNA) where: Base-Base interactions energy: -365.965 where: short stacking energy: -133.400 Base-Backbone interact. energy: 1.538 local terms energy: -114.722950 where: bonds (distance) C4'-P energy: -9.521 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -36.355 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -489.559195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.559195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.123369 (E_RNA) where: Base-Base interactions energy: -375.602 where: short stacking energy: -137.349 Base-Backbone interact. energy: 9.226 local terms energy: -127.747288 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -40.256 Dist. restrs. and SS energy: 4.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -585.509308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.509308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.802383 (E_RNA) where: Base-Base interactions energy: -432.620 where: short stacking energy: -167.450 Base-Backbone interact. energy: -0.001 local terms energy: -153.182212 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -583.805460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.805460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.516273 (E_RNA) where: Base-Base interactions energy: -429.536 where: short stacking energy: -161.038 Base-Backbone interact. energy: -0.011 local terms energy: -154.969355 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -28.310 tors. eta vs tors. theta energy: -47.000 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -581.455639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.455639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.967901 (E_RNA) where: Base-Base interactions energy: -422.414 where: short stacking energy: -162.432 Base-Backbone interact. energy: -0.587 local terms energy: -159.850305 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -28.621 tors. eta vs tors. theta energy: -46.248 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -568.840387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.840387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.468716 (E_RNA) where: Base-Base interactions energy: -420.864 where: short stacking energy: -166.390 Base-Backbone interact. energy: -0.002 local terms energy: -149.529320 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -561.594237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.594237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.344503 (E_RNA) where: Base-Base interactions energy: -405.491 where: short stacking energy: -146.921 Base-Backbone interact. energy: -0.001 local terms energy: -156.853138 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.750 (S_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: 423 Temperature: 1.150000 Total energy: -555.485599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.485599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.779589 (E_RNA) where: Base-Base interactions energy: -415.101 where: short stacking energy: -160.176 Base-Backbone interact. energy: -0.214 local terms energy: -140.463989 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -558.588370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.588370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.930449 (E_RNA) where: Base-Base interactions energy: -416.646 where: short stacking energy: -163.861 Base-Backbone interact. energy: -0.002 local terms energy: -142.282157 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -47.906 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -552.139188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.139188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.022282 (E_RNA) where: Base-Base interactions energy: -410.130 where: short stacking energy: -163.434 Base-Backbone interact. energy: -0.241 local terms energy: -142.651427 where: bonds (distance) C4'-P energy: -15.868 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -52.048 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: 9, replica: 6 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -506.326706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.326706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.007571 (E_RNA) where: Base-Base interactions energy: -376.077 where: short stacking energy: -135.255 Base-Backbone interact. energy: -0.235 local terms energy: -131.695606 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -37.962 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: 5 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -483.599104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.599104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.121595 (E_RNA) where: Base-Base interactions energy: -360.204 where: short stacking energy: -131.617 Base-Backbone interact. energy: -1.423 local terms energy: -124.494684 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -19.594 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -37.785 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: 1 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -590.007488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.007488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.338453 (E_RNA) where: Base-Base interactions energy: -427.667 where: short stacking energy: -159.073 Base-Backbone interact. energy: -0.003 local terms energy: -162.668253 where: bonds (distance) C4'-P energy: -31.271 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -49.753 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: 2, replica: 10 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -589.673990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.673990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.934065 (E_RNA) where: Base-Base interactions energy: -429.403 where: short stacking energy: -165.221 Base-Backbone interact. energy: -0.041 local terms energy: -160.529637 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -587.075103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.075103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.295969 (E_RNA) where: Base-Base interactions energy: -430.720 where: short stacking energy: -159.077 Base-Backbone interact. energy: -0.001 local terms energy: -157.701108 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -582.629796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.629796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.212052 (E_RNA) where: Base-Base interactions energy: -423.551 where: short stacking energy: -163.591 Base-Backbone interact. energy: -0.185 local terms energy: -159.552960 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -573.481340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.481340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.917039 (E_RNA) where: Base-Base interactions energy: -424.568 where: short stacking energy: -165.249 Base-Backbone interact. energy: -0.001 local terms energy: -149.348176 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -50.389 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: 8 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -566.573517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.573517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.934870 (E_RNA) where: Base-Base interactions energy: -419.323 where: short stacking energy: -165.541 Base-Backbone interact. energy: -0.007 local terms energy: -147.604928 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -48.921 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: 7, replica: 2 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -556.419931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.419931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.862249 (E_RNA) where: Base-Base interactions energy: -413.254 where: short stacking energy: -158.147 Base-Backbone interact. energy: -0.002 local terms energy: -143.605889 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -47.427 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -544.193871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.193871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.518353 (E_RNA) where: Base-Base interactions energy: -415.684 where: short stacking energy: -158.611 Base-Backbone interact. energy: -0.002 local terms energy: -129.245494 where: bonds (distance) C4'-P energy: -14.354 bonds (distance) P-C4' energy: -18.109 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -47.845 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -481.529158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.529158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.993851 (E_RNA) where: Base-Base interactions energy: -360.985 where: short stacking energy: -136.139 Base-Backbone interact. energy: -1.605 local terms energy: -126.403550 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -37.817 Dist. restrs. and SS energy: 7.465 (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: 5 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -480.677029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.677029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.073848 (E_RNA) where: Base-Base interactions energy: -369.292 where: short stacking energy: -138.149 Base-Backbone interact. energy: -1.087 local terms energy: -112.695053 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -13.746 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -35.302 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -602.731055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.731055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.059346 (E_RNA) where: Base-Base interactions energy: -443.585 where: short stacking energy: -172.160 Base-Backbone interact. energy: -0.212 local terms energy: -159.262659 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -50.157 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: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -590.479140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.479140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.591737 (E_RNA) where: Base-Base interactions energy: -425.038 where: short stacking energy: -163.944 Base-Backbone interact. energy: -0.002 local terms energy: -165.552036 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -572.908497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.908497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.216619 (E_RNA) where: Base-Base interactions energy: -411.280 where: short stacking energy: -159.967 Base-Backbone interact. energy: -0.001 local terms energy: -162.372232 where: bonds (distance) C4'-P energy: -32.647 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -576.421351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.421351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.203865 (E_RNA) where: Base-Base interactions energy: -420.917 where: short stacking energy: -163.703 Base-Backbone interact. energy: -0.001 local terms energy: -156.285100 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -49.559 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: 5, replica: 4 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -571.926732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.926732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.221821 (E_RNA) where: Base-Base interactions energy: -412.233 where: short stacking energy: -161.951 Base-Backbone interact. energy: -0.125 local terms energy: -159.863449 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -49.047 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -570.782006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.782006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.990965 (E_RNA) where: Base-Base interactions energy: -420.303 where: short stacking energy: -164.464 Base-Backbone interact. energy: -0.009 local terms energy: -150.679146 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -49.699 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: 2 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -568.266170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.266170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.564599 (E_RNA) where: Base-Base interactions energy: -414.644 where: short stacking energy: -159.354 Base-Backbone interact. energy: -0.002 local terms energy: -153.919018 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -543.550203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.550203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.379973 (E_RNA) where: Base-Base interactions energy: -404.625 where: short stacking energy: -161.367 Base-Backbone interact. energy: -0.001 local terms energy: -140.339629 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -495.823676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.823676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.435878 (E_RNA) where: Base-Base interactions energy: -378.622 where: short stacking energy: -135.505 Base-Backbone interact. energy: -1.132 local terms energy: -117.681328 where: bonds (distance) C4'-P energy: -14.137 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -38.719 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: 10, replica: 5 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -480.437046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.437046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.253873 (E_RNA) where: Base-Base interactions energy: -355.238 where: short stacking energy: -133.411 Base-Backbone interact. energy: 5.843 local terms energy: -132.858359 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -36.117 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: 1, replica: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -598.327816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.327816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.675442 (E_RNA) where: Base-Base interactions energy: -435.726 where: short stacking energy: -165.782 Base-Backbone interact. energy: -0.001 local terms energy: -162.948864 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -588.559292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.559292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.865281 (E_RNA) where: Base-Base interactions energy: -430.212 where: short stacking energy: -164.499 Base-Backbone interact. energy: -0.206 local terms energy: -158.446625 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -47.930 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -583.753341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.753341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.620140 (E_RNA) where: Base-Base interactions energy: -431.886 where: short stacking energy: -164.725 Base-Backbone interact. energy: -0.123 local terms energy: -152.611196 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -48.826 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -570.008541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.008541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.190082 (E_RNA) where: Base-Base interactions energy: -417.044 where: short stacking energy: -151.476 Base-Backbone interact. energy: -0.157 local terms energy: -152.988274 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -583.183120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.183120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.301088 (E_RNA) where: Base-Base interactions energy: -427.272 where: short stacking energy: -163.570 Base-Backbone interact. energy: -0.412 local terms energy: -155.616833 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -565.390337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.390337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.570578 (E_RNA) where: Base-Base interactions energy: -412.828 where: short stacking energy: -158.105 Base-Backbone interact. energy: -0.001 local terms energy: -152.742145 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -557.923052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.923052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.510183 (E_RNA) where: Base-Base interactions energy: -422.938 where: short stacking energy: -162.749 Base-Backbone interact. energy: -0.631 local terms energy: -134.941077 where: bonds (distance) C4'-P energy: -11.441 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -46.972 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: 8, replica: 2 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -554.651761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.651761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.493490 (E_RNA) where: Base-Base interactions energy: -399.305 where: short stacking energy: -154.308 Base-Backbone interact. energy: -0.575 local terms energy: -155.613425 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -485.795790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.795790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.705788 (E_RNA) where: Base-Base interactions energy: -360.748 where: short stacking energy: -132.173 Base-Backbone interact. energy: 2.728 local terms energy: -129.686084 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -16.891 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -37.309 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: 6 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -489.807203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.807203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.960362 (E_RNA) where: Base-Base interactions energy: -361.114 where: short stacking energy: -132.216 Base-Backbone interact. energy: 0.382 local terms energy: -133.227526 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -39.222 Dist. restrs. and SS energy: 4.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -602.071695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.071695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.213159 (E_RNA) where: Base-Base interactions energy: -439.836 where: short stacking energy: -164.446 Base-Backbone interact. energy: 0.011 local terms energy: -162.387895 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -47.517 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -587.908034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.908034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.337342 (E_RNA) where: Base-Base interactions energy: -423.521 where: short stacking energy: -162.542 Base-Backbone interact. energy: -0.001 local terms energy: -164.815627 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -35.378 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -49.921 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: 3, replica: 1 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -586.501269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.501269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.710380 (E_RNA) where: Base-Base interactions energy: -435.921 where: short stacking energy: -166.100 Base-Backbone interact. energy: -0.214 local terms energy: -150.575433 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -51.549 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -578.038901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.038901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.435970 (E_RNA) where: Base-Base interactions energy: -428.483 where: short stacking energy: -161.799 Base-Backbone interact. energy: -0.000 local terms energy: -149.952947 where: bonds (distance) C4'-P energy: -13.610 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -47.845 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -568.512446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.512446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.569040 (E_RNA) where: Base-Base interactions energy: -411.572 where: short stacking energy: -153.861 Base-Backbone interact. energy: -0.001 local terms energy: -157.168647 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -565.940933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.940933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.243428 (E_RNA) where: Base-Base interactions energy: -412.545 where: short stacking energy: -159.887 Base-Backbone interact. energy: -0.056 local terms energy: -153.958722 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -48.234 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -539.807807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.807807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.661805 (E_RNA) where: Base-Base interactions energy: -395.500 where: short stacking energy: -143.314 Base-Backbone interact. energy: -0.016 local terms energy: -145.146218 where: bonds (distance) C4'-P energy: -32.079 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -45.585 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: 2 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -539.814550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.814550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.901167 (E_RNA) where: Base-Base interactions energy: -408.468 where: short stacking energy: -153.747 Base-Backbone interact. energy: -0.293 local terms energy: -131.646076 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -480.355089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.355089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.908380 (E_RNA) where: Base-Base interactions energy: -365.077 where: short stacking energy: -127.743 Base-Backbone interact. energy: 0.715 local terms energy: -117.546948 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -34.678 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: 10, replica: 6 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -501.386993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.386993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.818265 (E_RNA) where: Base-Base interactions energy: -377.543 where: short stacking energy: -131.067 Base-Backbone interact. energy: 2.980 local terms energy: -131.255772 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -36.017 Dist. restrs. and SS energy: 4.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -600.145701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.145701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.884901 (E_RNA) where: Base-Base interactions energy: -435.096 where: short stacking energy: -166.911 Base-Backbone interact. energy: 0.645 local terms energy: -166.434181 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -37.205 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -52.423 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -593.465205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.465205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.784861 (E_RNA) where: Base-Base interactions energy: -430.714 where: short stacking energy: -168.548 Base-Backbone interact. energy: -0.002 local terms energy: -163.068321 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -29.448 tors. eta vs tors. theta energy: -50.595 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -583.001678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.001678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.310911 (E_RNA) where: Base-Base interactions energy: -421.327 where: short stacking energy: -164.320 Base-Backbone interact. energy: -0.486 local terms energy: -161.497778 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -49.846 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: 1 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -586.497007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.497007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.618203 (E_RNA) where: Base-Base interactions energy: -429.820 where: short stacking energy: -167.149 Base-Backbone interact. energy: -0.001 local terms energy: -156.796880 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -567.758019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.758019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.903855 (E_RNA) where: Base-Base interactions energy: -415.518 where: short stacking energy: -159.838 Base-Backbone interact. energy: -0.020 local terms energy: -152.946394 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -565.414620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.414620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.044246 (E_RNA) where: Base-Base interactions energy: -420.121 where: short stacking energy: -162.586 Base-Backbone interact. energy: -0.003 local terms energy: -146.595704 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -560.253219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.253219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.672327 (E_RNA) where: Base-Base interactions energy: -414.788 where: short stacking energy: -159.315 Base-Backbone interact. energy: -0.037 local terms energy: -145.846851 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -537.250941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.250941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.679400 (E_RNA) where: Base-Base interactions energy: -402.127 where: short stacking energy: -159.116 Base-Backbone interact. energy: -0.003 local terms energy: -135.549259 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -47.273 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: 9, replica: 6 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -496.779584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.779584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.598459 (E_RNA) where: Base-Base interactions energy: -374.874 where: short stacking energy: -136.291 Base-Backbone interact. energy: -0.182 local terms energy: -124.542132 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -24.044 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -36.679 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -488.441208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.441208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.174403 (E_RNA) where: Base-Base interactions energy: -367.648 where: short stacking energy: -132.673 Base-Backbone interact. energy: 0.919 local terms energy: -122.445058 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -33.817 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: 1, replica: 7 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -596.425224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.425224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.554349 (E_RNA) where: Base-Base interactions energy: -433.675 where: short stacking energy: -166.246 Base-Backbone interact. energy: -0.001 local terms energy: -162.878471 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -50.914 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -586.753149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.753149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.345479 (E_RNA) where: Base-Base interactions energy: -424.942 where: short stacking energy: -165.498 Base-Backbone interact. energy: -0.000 local terms energy: -162.403544 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -51.529 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -586.601459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.601459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.897885 (E_RNA) where: Base-Base interactions energy: -427.600 where: short stacking energy: -166.615 Base-Backbone interact. energy: -0.002 local terms energy: -159.296152 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -51.059 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -568.062735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.062735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.314089 (E_RNA) where: Base-Base interactions energy: -418.407 where: short stacking energy: -158.845 Base-Backbone interact. energy: -0.001 local terms energy: -149.906211 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -51.271 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: 5, replica: 1 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -572.582087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.582087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.726033 (E_RNA) where: Base-Base interactions energy: -416.672 where: short stacking energy: -161.056 Base-Backbone interact. energy: -0.807 local terms energy: -155.247393 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -566.954695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.954695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.242773 (E_RNA) where: Base-Base interactions energy: -413.045 where: short stacking energy: -160.796 Base-Backbone interact. energy: -0.003 local terms energy: -154.194853 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -47.634 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -548.950034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.950034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.820930 (E_RNA) where: Base-Base interactions energy: -405.422 where: short stacking energy: -157.235 Base-Backbone interact. energy: -0.001 local terms energy: -144.609951 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -516.673678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.673678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.249924 (E_RNA) where: Base-Base interactions energy: -381.065 where: short stacking energy: -143.563 Base-Backbone interact. energy: -0.850 local terms energy: -138.334559 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -35.132 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: 9, replica: 2 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -526.893911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.893911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.197493 (E_RNA) where: Base-Base interactions energy: -401.183 where: short stacking energy: -148.935 Base-Backbone interact. energy: -0.006 local terms energy: -126.008574 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -23.177 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -45.753 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -480.401718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.401718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.426769 (E_RNA) where: Base-Base interactions energy: -353.814 where: short stacking energy: -124.243 Base-Backbone interact. energy: -0.875 local terms energy: -128.737461 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -21.003 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -37.265 Dist. restrs. and SS energy: 3.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -589.583526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.583526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.981634 (E_RNA) where: Base-Base interactions energy: -430.379 where: short stacking energy: -166.023 Base-Backbone interact. energy: -0.004 local terms energy: -159.598709 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -35.136 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -47.809 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: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -598.718130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.718130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.864477 (E_RNA) where: Base-Base interactions energy: -435.414 where: short stacking energy: -167.915 Base-Backbone interact. energy: -0.001 local terms energy: -163.448618 where: bonds (distance) C4'-P energy: -31.034 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -51.064 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -587.731732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.731732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.790283 (E_RNA) where: Base-Base interactions energy: -435.850 where: short stacking energy: -166.515 Base-Backbone interact. energy: -0.001 local terms energy: -151.939395 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -576.123863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.123863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.309832 (E_RNA) where: Base-Base interactions energy: -418.193 where: short stacking energy: -163.557 Base-Backbone interact. energy: -0.044 local terms energy: -158.281569 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -47.155 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -571.803035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.803035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.115252 (E_RNA) where: Base-Base interactions energy: -415.073 where: short stacking energy: -164.316 Base-Backbone interact. energy: -0.012 local terms energy: -157.030450 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -572.098630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.098630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.067118 (E_RNA) where: Base-Base interactions energy: -424.928 where: short stacking energy: -161.256 Base-Backbone interact. energy: -0.127 local terms energy: -148.012364 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -50.151 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: 7, replica: 6 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -512.281139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.281139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.729403 (E_RNA) where: Base-Base interactions energy: -384.447 where: short stacking energy: -143.186 Base-Backbone interact. energy: -0.290 local terms energy: -127.992878 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -36.081 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: 8, replica: 4 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -547.885725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.885725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.334235 (E_RNA) where: Base-Base interactions energy: -410.138 where: short stacking energy: -154.092 Base-Backbone interact. energy: -0.004 local terms energy: -138.690787 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -47.908 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -513.837480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.837480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.457736 (E_RNA) where: Base-Base interactions energy: -375.182 where: short stacking energy: -138.108 Base-Backbone interact. energy: 0.642 local terms energy: -140.917570 where: bonds (distance) C4'-P energy: -31.357 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -37.847 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -517.993868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.993868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.585385 (E_RNA) where: Base-Base interactions energy: -384.650 where: short stacking energy: -142.780 Base-Backbone interact. energy: -0.000 local terms energy: -133.935411 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -45.032 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -598.026523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.026523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.098812 (E_RNA) where: Base-Base interactions energy: -435.489 where: short stacking energy: -167.774 Base-Backbone interact. energy: -0.019 local terms energy: -162.590698 where: bonds (distance) C4'-P energy: -31.589 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -592.126664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.126664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.201752 (E_RNA) where: Base-Base interactions energy: -438.324 where: short stacking energy: -172.766 Base-Backbone interact. energy: -0.008 local terms energy: -153.870354 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -52.011 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: 3 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -587.985565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.985565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.112113 (E_RNA) where: Base-Base interactions energy: -424.632 where: short stacking energy: -161.501 Base-Backbone interact. energy: -0.279 local terms energy: -163.200635 where: bonds (distance) C4'-P energy: -29.023 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -50.707 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -576.602662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.602662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.811134 (E_RNA) where: Base-Base interactions energy: -419.267 where: short stacking energy: -159.902 Base-Backbone interact. energy: -0.097 local terms energy: -157.446665 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -571.728554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.728554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.858795 (E_RNA) where: Base-Base interactions energy: -420.545 where: short stacking energy: -163.915 Base-Backbone interact. energy: -0.003 local terms energy: -152.471830 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.161 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -568.289419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.289419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.657096 (E_RNA) where: Base-Base interactions energy: -421.917 where: short stacking energy: -162.943 Base-Backbone interact. energy: -0.083 local terms energy: -146.656650 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -47.386 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -505.277318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.277318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.614779 (E_RNA) where: Base-Base interactions energy: -378.113 where: short stacking energy: -135.424 Base-Backbone interact. energy: -0.916 local terms energy: -130.586310 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -39.750 Dist. restrs. and SS energy: 4.337 (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: 4 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -543.698127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.698127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.081961 (E_RNA) where: Base-Base interactions energy: -403.355 where: short stacking energy: -157.016 Base-Backbone interact. energy: -0.002 local terms energy: -140.725406 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -496.282023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.282023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.938413 (E_RNA) where: Base-Base interactions energy: -372.577 where: short stacking energy: -133.635 Base-Backbone interact. energy: -1.626 local terms energy: -124.735144 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -22.091 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -39.860 Dist. restrs. and SS energy: 2.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -523.683507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.683507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.735102 (E_RNA) where: Base-Base interactions energy: -392.653 where: short stacking energy: -137.392 Base-Backbone interact. energy: -0.002 local terms energy: -131.080105 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -16.055 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -46.180 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -600.504809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.504809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.712976 (E_RNA) where: Base-Base interactions energy: -436.578 where: short stacking energy: -164.045 Base-Backbone interact. energy: -0.290 local terms energy: -163.845127 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -51.649 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: 8 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -595.456480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.456480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.869972 (E_RNA) where: Base-Base interactions energy: -428.426 where: short stacking energy: -163.830 Base-Backbone interact. energy: -0.576 local terms energy: -166.867734 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -32.615 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -592.531679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.531679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.604756 (E_RNA) where: Base-Base interactions energy: -435.969 where: short stacking energy: -167.479 Base-Backbone interact. energy: -0.000 local terms energy: -156.635817 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -585.482592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.482592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.677275 (E_RNA) where: Base-Base interactions energy: -429.974 where: short stacking energy: -161.123 Base-Backbone interact. energy: -0.007 local terms energy: -155.881833 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -32.523 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -564.761827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.761827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.247868 (E_RNA) where: Base-Base interactions energy: -421.930 where: short stacking energy: -164.487 Base-Backbone interact. energy: -0.007 local terms energy: -143.881344 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -22.455 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -556.014561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.014561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.903982 (E_RNA) where: Base-Base interactions energy: -410.160 where: short stacking energy: -160.332 Base-Backbone interact. energy: -0.001 local terms energy: -147.250087 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -544.550283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.550283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.877113 (E_RNA) where: Base-Base interactions energy: -413.390 where: short stacking energy: -155.703 Base-Backbone interact. energy: -0.017 local terms energy: -131.470290 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -9.291 tors. eta vs tors. theta energy: -46.238 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: 6 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -510.668426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.668426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.457343 (E_RNA) where: Base-Base interactions energy: -373.460 where: short stacking energy: -137.071 Base-Backbone interact. energy: -1.002 local terms energy: -139.995489 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -41.032 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: 9, replica: 2 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -543.924340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.924340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.918425 (E_RNA) where: Base-Base interactions energy: -408.614 where: short stacking energy: -160.437 Base-Backbone interact. energy: -0.002 local terms energy: -136.302573 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -15.641 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -493.999546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.999546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.459072 (E_RNA) where: Base-Base interactions energy: -376.978 where: short stacking energy: -130.624 Base-Backbone interact. energy: -0.468 local terms energy: -117.013642 where: bonds (distance) C4'-P energy: -14.932 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -37.313 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -599.025538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.025538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.337639 (E_RNA) where: Base-Base interactions energy: -433.761 where: short stacking energy: -166.691 Base-Backbone interact. energy: -0.002 local terms energy: -165.574163 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -51.779 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -593.646705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.646705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.845637 (E_RNA) where: Base-Base interactions energy: -427.017 where: short stacking energy: -166.151 Base-Backbone interact. energy: -0.798 local terms energy: -166.030473 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -35.734 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -51.918 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: 9 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -592.633913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.633913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.988590 (E_RNA) where: Base-Base interactions energy: -429.383 where: short stacking energy: -169.071 Base-Backbone interact. energy: -0.002 local terms energy: -163.603222 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -50.734 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: 1 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -572.664167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.664167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.205887 (E_RNA) where: Base-Base interactions energy: -417.917 where: short stacking energy: -162.123 Base-Backbone interact. energy: -0.001 local terms energy: -155.582746 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -46.975 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -569.895148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.895148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.304875 (E_RNA) where: Base-Base interactions energy: -411.266 where: short stacking energy: -158.046 Base-Backbone interact. energy: -0.124 local terms energy: -159.038284 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -559.569053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.569053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.926517 (E_RNA) where: Base-Base interactions energy: -408.359 where: short stacking energy: -151.520 Base-Backbone interact. energy: -0.005 local terms energy: -151.563140 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -47.040 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -568.092714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.092714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.884676 (E_RNA) where: Base-Base interactions energy: -418.549 where: short stacking energy: -162.158 Base-Backbone interact. energy: -0.009 local terms energy: -150.914741 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -47.525 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -563.642720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.642720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.812573 (E_RNA) where: Base-Base interactions energy: -424.809 where: short stacking energy: -158.235 Base-Backbone interact. energy: -0.002 local terms energy: -140.237250 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.236 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -496.854315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.854315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.278536 (E_RNA) where: Base-Base interactions energy: -372.406 where: short stacking energy: -131.355 Base-Backbone interact. energy: -1.393 local terms energy: -124.478884 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -39.677 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -484.865228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.865228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.707384 (E_RNA) where: Base-Base interactions energy: -368.484 where: short stacking energy: -139.500 Base-Backbone interact. energy: 1.295 local terms energy: -120.517792 where: bonds (distance) C4'-P energy: -11.606 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -37.374 Dist. restrs. and SS energy: 2.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -604.387858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.387858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.509337 (E_RNA) where: Base-Base interactions energy: -439.064 where: short stacking energy: -171.980 Base-Backbone interact. energy: -0.000 local terms energy: -165.444906 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -600.218500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.218500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.589639 (E_RNA) where: Base-Base interactions energy: -438.401 where: short stacking energy: -168.779 Base-Backbone interact. energy: -0.048 local terms energy: -162.139927 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -589.062867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.062867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.379969 (E_RNA) where: Base-Base interactions energy: -428.493 where: short stacking energy: -164.271 Base-Backbone interact. energy: -0.001 local terms energy: -160.886234 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -49.636 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: 4, replica: 1 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -575.167582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.167582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.291449 (E_RNA) where: Base-Base interactions energy: -428.023 where: short stacking energy: -161.861 Base-Backbone interact. energy: -0.005 local terms energy: -147.403489 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -576.507832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.507832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.764022 (E_RNA) where: Base-Base interactions energy: -423.452 where: short stacking energy: -159.028 Base-Backbone interact. energy: -0.001 local terms energy: -153.582819 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -47.469 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -554.058664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.058664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.099395 (E_RNA) where: Base-Base interactions energy: -408.229 where: short stacking energy: -160.570 Base-Backbone interact. energy: -0.001 local terms energy: -146.870147 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -46.441 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: 7, replica: 2 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -553.517971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.517971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.055075 (E_RNA) where: Base-Base interactions energy: -401.722 where: short stacking energy: -158.240 Base-Backbone interact. energy: -0.045 local terms energy: -153.287514 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -554.256486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.256486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.536005 (E_RNA) where: Base-Base interactions energy: -411.447 where: short stacking energy: -160.477 Base-Backbone interact. energy: -0.011 local terms energy: -143.381389 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.280 (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: 5 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -462.404567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.404567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.774910 (E_RNA) where: Base-Base interactions energy: -350.341 where: short stacking energy: -128.584 Base-Backbone interact. energy: 0.772 local terms energy: -117.205662 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -17.208 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -33.639 Dist. restrs. and SS energy: 4.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -463.449104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.449104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.925380 (E_RNA) where: Base-Base interactions energy: -345.861 where: short stacking energy: -129.737 Base-Backbone interact. energy: 0.781 local terms energy: -125.845293 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -35.984 Dist. restrs. and SS energy: 7.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -604.725366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.725366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.487335 (E_RNA) where: Base-Base interactions energy: -437.623 where: short stacking energy: -169.135 Base-Backbone interact. energy: -0.292 local terms energy: -167.572441 where: bonds (distance) C4'-P energy: -34.680 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -599.164143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.164143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.334846 (E_RNA) where: Base-Base interactions energy: -430.847 where: short stacking energy: -164.382 Base-Backbone interact. energy: -0.240 local terms energy: -168.248147 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -27.556 tors. eta vs tors. theta energy: -49.326 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: 7 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -579.277806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.277806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.538757 (E_RNA) where: Base-Base interactions energy: -428.583 where: short stacking energy: -163.256 Base-Backbone interact. energy: -0.009 local terms energy: -151.249406 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -31.547 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -577.360641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.360641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.887629 (E_RNA) where: Base-Base interactions energy: -420.457 where: short stacking energy: -160.172 Base-Backbone interact. energy: -0.001 local terms energy: -157.430021 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -50.411 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: 1 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -574.519765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.519765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.722884 (E_RNA) where: Base-Base interactions energy: -422.067 where: short stacking energy: -162.278 Base-Backbone interact. energy: -0.002 local terms energy: -152.653935 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -562.936199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.936199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.507651 (E_RNA) where: Base-Base interactions energy: -406.565 where: short stacking energy: -151.959 Base-Backbone interact. energy: -0.002 local terms energy: -156.940758 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -543.390165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.390165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.383780 (E_RNA) where: Base-Base interactions energy: -403.704 where: short stacking energy: -158.862 Base-Backbone interact. energy: -0.161 local terms energy: -140.518799 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -47.395 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -535.356505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.356505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.878460 (E_RNA) where: Base-Base interactions energy: -397.292 where: short stacking energy: -155.221 Base-Backbone interact. energy: -0.002 local terms energy: -138.953676 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 0.522 (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: 5 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -497.411501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.411501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.097956 (E_RNA) where: Base-Base interactions energy: -379.192 where: short stacking energy: -143.235 Base-Backbone interact. energy: 3.743 local terms energy: -124.649221 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -42.553 Dist. restrs. and SS energy: 2.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -485.956636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.956636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.102179 (E_RNA) where: Base-Base interactions energy: -365.099 where: short stacking energy: -138.679 Base-Backbone interact. energy: -0.283 local terms energy: -124.719698 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -34.667 Dist. restrs. and SS energy: 4.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -604.993977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.993977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.476763 (E_RNA) where: Base-Base interactions energy: -438.289 where: short stacking energy: -171.958 Base-Backbone interact. energy: 0.421 local terms energy: -167.607879 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -52.546 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: 9 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -597.537121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.537121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.807712 (E_RNA) where: Base-Base interactions energy: -430.944 where: short stacking energy: -167.290 Base-Backbone interact. energy: -0.005 local terms energy: -166.858707 where: bonds (distance) C4'-P energy: -30.543 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -51.847 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -583.746769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.746769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.950058 (E_RNA) where: Base-Base interactions energy: -427.167 where: short stacking energy: -164.487 Base-Backbone interact. energy: -0.327 local terms energy: -156.919749 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -572.273259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.273259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.426661 (E_RNA) where: Base-Base interactions energy: -420.599 where: short stacking energy: -154.201 Base-Backbone interact. energy: -0.158 local terms energy: -151.669662 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -49.983 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: 5, replica: 1 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -579.085857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.085857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.465376 (E_RNA) where: Base-Base interactions energy: -428.820 where: short stacking energy: -166.759 Base-Backbone interact. energy: -0.002 local terms energy: -151.000294 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -45.909 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -565.925886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.925886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.417535 (E_RNA) where: Base-Base interactions energy: -417.841 where: short stacking energy: -161.152 Base-Backbone interact. energy: -0.008 local terms energy: -148.568664 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -48.062 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -557.230911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.230911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.574844 (E_RNA) where: Base-Base interactions energy: -406.996 where: short stacking energy: -155.455 Base-Backbone interact. energy: -0.140 local terms energy: -151.919685 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -47.372 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.480 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -551.953760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.953760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.575369 (E_RNA) where: Base-Base interactions energy: -411.806 where: short stacking energy: -157.438 Base-Backbone interact. energy: -0.571 local terms energy: -140.198581 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -494.762399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.762399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.523682 (E_RNA) where: Base-Base interactions energy: -365.593 where: short stacking energy: -130.460 Base-Backbone interact. energy: 0.672 local terms energy: -133.602537 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -38.933 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: 6 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -493.154954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.154954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.947265 (E_RNA) where: Base-Base interactions energy: -378.711 where: short stacking energy: -139.672 Base-Backbone interact. energy: -1.450 local terms energy: -113.785952 where: bonds (distance) C4'-P energy: -11.208 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -39.807 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -599.814076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.814076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.016693 (E_RNA) where: Base-Base interactions energy: -438.203 where: short stacking energy: -169.014 Base-Backbone interact. energy: -0.001 local terms energy: -161.812930 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -590.929911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.929911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.132286 (E_RNA) where: Base-Base interactions energy: -430.598 where: short stacking energy: -168.488 Base-Backbone interact. energy: -0.007 local terms energy: -160.527241 where: bonds (distance) C4'-P energy: -31.806 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -585.658854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.658854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.989887 (E_RNA) where: Base-Base interactions energy: -431.295 where: short stacking energy: -169.731 Base-Backbone interact. energy: -0.011 local terms energy: -154.683915 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -587.075940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.075940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.583265 (E_RNA) where: Base-Base interactions energy: -423.468 where: short stacking energy: -161.303 Base-Backbone interact. energy: -0.011 local terms energy: -164.104852 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -51.912 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: 5, replica: 1 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -584.076094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.076094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.617689 (E_RNA) where: Base-Base interactions energy: -430.852 where: short stacking energy: -169.214 Base-Backbone interact. energy: -0.002 local terms energy: -154.006171 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -563.752578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.752578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.924845 (E_RNA) where: Base-Base interactions energy: -419.995 where: short stacking energy: -161.193 Base-Backbone interact. energy: -0.031 local terms energy: -143.899029 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -51.039 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -547.633513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.633513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.527053 (E_RNA) where: Base-Base interactions energy: -404.824 where: short stacking energy: -152.020 Base-Backbone interact. energy: -0.064 local terms energy: -144.515031 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -47.279 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -513.248098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.248098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.037730 (E_RNA) where: Base-Base interactions energy: -383.685 where: short stacking energy: -140.329 Base-Backbone interact. energy: -1.503 local terms energy: -131.849333 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -20.311 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -38.253 Dist. restrs. and SS energy: 3.790 (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: 4 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -549.033519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.033519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.574467 (E_RNA) where: Base-Base interactions energy: -401.118 where: short stacking energy: -154.775 Base-Backbone interact. energy: -0.011 local terms energy: -148.444997 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -47.359 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: 10, replica: 6 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -472.765036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.765036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.894656 (E_RNA) where: Base-Base interactions energy: -366.983 where: short stacking energy: -132.563 Base-Backbone interact. energy: 2.927 local terms energy: -109.839270 where: bonds (distance) C4'-P energy: -10.630 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -37.868 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: 1, replica: 7 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -591.104442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.104442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.403328 (E_RNA) where: Base-Base interactions energy: -431.882 where: short stacking energy: -169.600 Base-Backbone interact. energy: -0.001 local terms energy: -159.520999 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -50.664 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: 8 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -594.315389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.315389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.614951 (E_RNA) where: Base-Base interactions energy: -441.696 where: short stacking energy: -172.724 Base-Backbone interact. energy: -0.003 local terms energy: -152.916075 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -51.557 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -587.092813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.092813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.451808 (E_RNA) where: Base-Base interactions energy: -429.717 where: short stacking energy: -164.070 Base-Backbone interact. energy: -0.123 local terms energy: -157.612087 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -51.753 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: 9 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -572.281704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.281704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.568315 (E_RNA) where: Base-Base interactions energy: -421.614 where: short stacking energy: -162.766 Base-Backbone interact. energy: -0.123 local terms energy: -150.831295 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -568.792569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.792569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.982488 (E_RNA) where: Base-Base interactions energy: -422.776 where: short stacking energy: -160.855 Base-Backbone interact. energy: -0.164 local terms energy: -146.042621 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -47.197 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -559.067084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.067084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.564272 (E_RNA) where: Base-Base interactions energy: -420.118 where: short stacking energy: -160.677 Base-Backbone interact. energy: -0.042 local terms energy: -141.480779 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -46.264 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.076 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -526.185751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.185751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.490373 (E_RNA) where: Base-Base interactions energy: -384.174 where: short stacking energy: -143.335 Base-Backbone interact. energy: -0.031 local terms energy: -142.284485 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -40.138 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: 10 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -533.265076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.265076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.742118 (E_RNA) where: Base-Base interactions energy: -400.073 where: short stacking energy: -152.342 Base-Backbone interact. energy: -0.398 local terms energy: -136.085851 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -45.760 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.815 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -548.701739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.701739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.528250 (E_RNA) where: Base-Base interactions energy: -402.356 where: short stacking energy: -153.805 Base-Backbone interact. energy: -0.043 local terms energy: -147.129555 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -21.922 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -49.040 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: 10, replica: 6 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -487.922456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.922456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.676459 (E_RNA) where: Base-Base interactions energy: -367.678 where: short stacking energy: -134.236 Base-Backbone interact. energy: 1.940 local terms energy: -126.938259 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -39.257 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: 1, replica: 7 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -600.808718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.808718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.039357 (E_RNA) where: Base-Base interactions energy: -437.349 where: short stacking energy: -165.985 Base-Backbone interact. energy: -0.002 local terms energy: -163.688579 where: bonds (distance) C4'-P energy: -30.585 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -50.710 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: 8 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -596.304713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.304713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.817292 (E_RNA) where: Base-Base interactions energy: -430.126 where: short stacking energy: -168.316 Base-Backbone interact. energy: -0.001 local terms energy: -166.691025 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -51.820 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: 3, replica: 3 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -596.230667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.230667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.505892 (E_RNA) where: Base-Base interactions energy: -429.053 where: short stacking energy: -160.063 Base-Backbone interact. energy: -0.006 local terms energy: -167.446482 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -49.128 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: 2 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -574.665099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.665099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.063917 (E_RNA) where: Base-Base interactions energy: -426.559 where: short stacking energy: -164.055 Base-Backbone interact. energy: -0.002 local terms energy: -148.502667 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -567.550043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.550043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.017446 (E_RNA) where: Base-Base interactions energy: -414.980 where: short stacking energy: -162.312 Base-Backbone interact. energy: -0.669 local terms energy: -152.368683 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -49.945 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: 1 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -558.037730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.037730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.367034 (E_RNA) where: Base-Base interactions energy: -412.425 where: short stacking energy: -159.042 Base-Backbone interact. energy: -0.414 local terms energy: -145.528114 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -32.309 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -48.040 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: 5 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -515.079941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.079941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.083531 (E_RNA) where: Base-Base interactions energy: -369.759 where: short stacking energy: -136.693 Base-Backbone interact. energy: -0.737 local terms energy: -146.586885 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -34.250 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -37.802 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -543.600516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.600516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.937502 (E_RNA) where: Base-Base interactions energy: -403.899 where: short stacking energy: -158.131 Base-Backbone interact. energy: -0.294 local terms energy: -139.744963 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -19.208 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -540.200539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.200539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.578257 (E_RNA) where: Base-Base interactions energy: -401.318 where: short stacking energy: -155.435 Base-Backbone interact. energy: -0.044 local terms energy: -139.667968 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -47.503 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -495.376240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.376240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.567866 (E_RNA) where: Base-Base interactions energy: -368.005 where: short stacking energy: -130.815 Base-Backbone interact. energy: -0.317 local terms energy: -129.245948 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -36.258 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -607.700894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.700894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.993718 (E_RNA) where: Base-Base interactions energy: -441.789 where: short stacking energy: -173.037 Base-Backbone interact. energy: -0.005 local terms energy: -166.200487 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -30.672 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -51.360 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -588.043721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.043721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.321069 (E_RNA) where: Base-Base interactions energy: -424.983 where: short stacking energy: -165.130 Base-Backbone interact. energy: -0.005 local terms energy: -163.333281 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -47.735 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: 440 Temperature: 1.000000 Total energy: -580.881398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.881398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.365592 (E_RNA) where: Base-Base interactions energy: -426.195 where: short stacking energy: -163.604 Base-Backbone interact. energy: -0.001 local terms energy: -155.170378 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -49.601 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: 440 Temperature: 1.050000 Total energy: -579.593626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.593626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.348420 (E_RNA) where: Base-Base interactions energy: -426.819 where: short stacking energy: -168.387 Base-Backbone interact. energy: -0.617 local terms energy: -152.912560 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -51.486 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -570.788012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.788012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.014893 (E_RNA) where: Base-Base interactions energy: -423.153 where: short stacking energy: -159.157 Base-Backbone interact. energy: -0.415 local terms energy: -147.446964 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -49.377 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: 9 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -563.555716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.555716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.825801 (E_RNA) where: Base-Base interactions energy: -423.033 where: short stacking energy: -164.414 Base-Backbone interact. energy: -0.004 local terms energy: -140.788186 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -47.391 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -546.422333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.422333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.681916 (E_RNA) where: Base-Base interactions energy: -402.958 where: short stacking energy: -154.151 Base-Backbone interact. energy: -0.003 local terms energy: -143.721446 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -47.932 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -508.380169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.380169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.711929 (E_RNA) where: Base-Base interactions energy: -380.144 where: short stacking energy: -143.210 Base-Backbone interact. energy: -0.371 local terms energy: -129.197376 where: bonds (distance) C4'-P energy: -13.686 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -40.404 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: 9, replica: 6 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -497.624176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.624176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.481380 (E_RNA) where: Base-Base interactions energy: -366.640 where: short stacking energy: -132.948 Base-Backbone interact. energy: 0.628 local terms energy: -135.469358 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -36.977 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: 10, replica: 10 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -523.168795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.168795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.515796 (E_RNA) where: Base-Base interactions energy: -386.220 where: short stacking energy: -150.650 Base-Backbone interact. energy: -0.013 local terms energy: -138.366357 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -46.095 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.084 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -601.397572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.397572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.845293 (E_RNA) where: Base-Base interactions energy: -431.876 where: short stacking energy: -171.630 Base-Backbone interact. energy: -0.474 local terms energy: -169.495010 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -37.450 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -51.163 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: 2, replica: 2 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -596.028445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.028445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.262986 (E_RNA) where: Base-Base interactions energy: -433.548 where: short stacking energy: -167.001 Base-Backbone interact. energy: -0.002 local terms energy: -162.713442 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -52.871 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -585.468278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.468278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.634386 (E_RNA) where: Base-Base interactions energy: -419.623 where: short stacking energy: -157.900 Base-Backbone interact. energy: -0.001 local terms energy: -166.010409 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -581.039041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.039041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.358990 (E_RNA) where: Base-Base interactions energy: -430.440 where: short stacking energy: -168.165 Base-Backbone interact. energy: -0.003 local terms energy: -152.791107 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -48.763 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.875 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -572.488965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.488965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.851402 (E_RNA) where: Base-Base interactions energy: -406.440 where: short stacking energy: -151.397 Base-Backbone interact. energy: -0.002 local terms energy: -166.409939 where: bonds (distance) C4'-P energy: -31.143 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -546.427841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.427841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.953490 (E_RNA) where: Base-Base interactions energy: -413.182 where: short stacking energy: -159.417 Base-Backbone interact. energy: -0.064 local terms energy: -135.600813 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.893 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -552.994591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.994591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.292948 (E_RNA) where: Base-Base interactions energy: -420.077 where: short stacking energy: -159.789 Base-Backbone interact. energy: -0.001 local terms energy: -133.215116 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -47.372 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -505.388837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.388837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.412595 (E_RNA) where: Base-Base interactions energy: -384.869 where: short stacking energy: -147.461 Base-Backbone interact. energy: -0.707 local terms energy: -121.836500 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -36.792 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -506.507338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.507338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.620342 (E_RNA) where: Base-Base interactions energy: -370.184 where: short stacking energy: -134.518 Base-Backbone interact. energy: -1.273 local terms energy: -138.162547 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -36.729 Dist. restrs. and SS energy: 3.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -497.376948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.376948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.300862 (E_RNA) where: Base-Base interactions energy: -373.223 where: short stacking energy: -147.891 Base-Backbone interact. energy: -0.597 local terms energy: -126.314015 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -19.412 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -40.000 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -599.631346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.631346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.077746 (E_RNA) where: Base-Base interactions energy: -429.561 where: short stacking energy: -160.649 Base-Backbone interact. energy: -0.021 local terms energy: -170.494931 where: bonds (distance) C4'-P energy: -31.591 bonds (distance) P-C4' energy: -32.785 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -50.434 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: 2, replica: 8 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -587.477551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.477551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.731628 (E_RNA) where: Base-Base interactions energy: -429.752 where: short stacking energy: -166.239 Base-Backbone interact. energy: -0.220 local terms energy: -157.759468 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -51.500 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -591.902816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.902816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.969646 (E_RNA) where: Base-Base interactions energy: -433.311 where: short stacking energy: -167.042 Base-Backbone interact. energy: -0.576 local terms energy: -158.082092 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -46.809 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -576.713916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.713916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.231915 (E_RNA) where: Base-Base interactions energy: -418.462 where: short stacking energy: -158.982 Base-Backbone interact. energy: -0.281 local terms energy: -158.488875 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -50.776 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: 4 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -558.115888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.115888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.793087 (E_RNA) where: Base-Base interactions energy: -418.882 where: short stacking energy: -163.408 Base-Backbone interact. energy: -0.595 local terms energy: -139.316735 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -45.951 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: 3 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -575.420232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.420232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.732516 (E_RNA) where: Base-Base interactions energy: -414.791 where: short stacking energy: -162.020 Base-Backbone interact. energy: -0.592 local terms energy: -160.704789 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -549.713425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.713425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.500690 (E_RNA) where: Base-Base interactions energy: -410.368 where: short stacking energy: -155.495 Base-Backbone interact. energy: -0.017 local terms energy: -140.116245 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -48.530 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: 442 Temperature: 1.250000 Total energy: -508.880035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.880035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.979488 (E_RNA) where: Base-Base interactions energy: -372.913 where: short stacking energy: -134.146 Base-Backbone interact. energy: -2.105 local terms energy: -137.961521 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -37.458 Dist. restrs. and SS energy: 4.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -510.745008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.745008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.015534 (E_RNA) where: Base-Base interactions energy: -376.156 where: short stacking energy: -146.134 Base-Backbone interact. energy: -0.017 local terms energy: -135.843244 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -45.910 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -502.257423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.257423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.506763 (E_RNA) where: Base-Base interactions energy: -383.568 where: short stacking energy: -135.510 Base-Backbone interact. energy: 0.917 local terms energy: -121.855646 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -38.131 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -601.055171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.055171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.140519 (E_RNA) where: Base-Base interactions energy: -435.106 where: short stacking energy: -160.909 Base-Backbone interact. energy: -0.000 local terms energy: -166.034751 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -27.765 tors. eta vs tors. theta energy: -47.991 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: 1 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -594.189658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.189658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.439861 (E_RNA) where: Base-Base interactions energy: -437.884 where: short stacking energy: -168.401 Base-Backbone interact. energy: -0.280 local terms energy: -156.275961 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -51.624 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: 8 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -582.625756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.625756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.251160 (E_RNA) where: Base-Base interactions energy: -426.511 where: short stacking energy: -157.920 Base-Backbone interact. energy: -0.001 local terms energy: -156.738543 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -570.884135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.884135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.223279 (E_RNA) where: Base-Base interactions energy: -421.949 where: short stacking energy: -158.886 Base-Backbone interact. energy: -0.178 local terms energy: -149.096331 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -48.559 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: 7 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -578.666745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.666745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.396532 (E_RNA) where: Base-Base interactions energy: -418.371 where: short stacking energy: -158.606 Base-Backbone interact. energy: -0.001 local terms energy: -161.024289 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -50.307 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: 6, replica: 9 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -558.686185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.686185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.438319 (E_RNA) where: Base-Base interactions energy: -415.579 where: short stacking energy: -160.021 Base-Backbone interact. energy: -0.007 local terms energy: -143.852545 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -47.935 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: 7, replica: 3 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -567.391712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.391712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.755936 (E_RNA) where: Base-Base interactions energy: -415.027 where: short stacking energy: -156.080 Base-Backbone interact. energy: -0.005 local terms energy: -152.724662 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -519.585930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.585930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.060130 (E_RNA) where: Base-Base interactions energy: -393.753 where: short stacking energy: -147.008 Base-Backbone interact. energy: 2.060 local terms energy: -129.367045 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -39.387 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -521.826023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.826023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.289563 (E_RNA) where: Base-Base interactions energy: -388.857 where: short stacking energy: -145.125 Base-Backbone interact. energy: -0.069 local terms energy: -133.363220 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -42.635 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: 10, replica: 6 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -497.223526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.223526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.898923 (E_RNA) where: Base-Base interactions energy: -375.504 where: short stacking energy: -139.779 Base-Backbone interact. energy: -1.632 local terms energy: -123.762120 where: bonds (distance) C4'-P energy: -14.577 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -38.240 Dist. restrs. and SS energy: 3.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -595.988772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.988772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.089379 (E_RNA) where: Base-Base interactions energy: -436.772 where: short stacking energy: -166.174 Base-Backbone interact. energy: -0.001 local terms energy: -159.772863 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -600.111884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.111884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.463592 (E_RNA) where: Base-Base interactions energy: -432.696 where: short stacking energy: -165.203 Base-Backbone interact. energy: -0.041 local terms energy: -167.726961 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -35.347 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -51.692 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -577.052974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.052974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.484061 (E_RNA) where: Base-Base interactions energy: -428.756 where: short stacking energy: -164.794 Base-Backbone interact. energy: -0.123 local terms energy: -148.605577 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -50.665 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: 4 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -574.039672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.039672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.200002 (E_RNA) where: Base-Base interactions energy: -423.876 where: short stacking energy: -160.360 Base-Backbone interact. energy: -0.007 local terms energy: -150.316222 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -48.383 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: 7 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -591.317821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.317821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.466476 (E_RNA) where: Base-Base interactions energy: -432.823 where: short stacking energy: -170.712 Base-Backbone interact. energy: -0.122 local terms energy: -158.521212 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -47.028 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -569.931705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.931705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.427126 (E_RNA) where: Base-Base interactions energy: -425.982 where: short stacking energy: -166.365 Base-Backbone interact. energy: -0.001 local terms energy: -144.444150 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -52.138 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -565.652407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.652407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.831950 (E_RNA) where: Base-Base interactions energy: -413.521 where: short stacking energy: -155.244 Base-Backbone interact. energy: -0.017 local terms energy: -152.583254 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -46.555 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -503.569359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.569359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.336841 (E_RNA) where: Base-Base interactions energy: -370.970 where: short stacking energy: -133.890 Base-Backbone interact. energy: -0.663 local terms energy: -132.704018 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -39.150 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: 10 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -511.937837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.937837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.100582 (E_RNA) where: Base-Base interactions energy: -376.696 where: short stacking energy: -143.275 Base-Backbone interact. energy: 0.779 local terms energy: -137.183761 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -42.429 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -472.237180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.237180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.988336 (E_RNA) where: Base-Base interactions energy: -358.353 where: short stacking energy: -134.661 Base-Backbone interact. energy: -0.029 local terms energy: -118.606121 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -15.208 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -40.748 Dist. restrs. and SS energy: 4.751 (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: 1 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -596.323237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.323237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.334535 (E_RNA) where: Base-Base interactions energy: -430.190 where: short stacking energy: -166.717 Base-Backbone interact. energy: -0.045 local terms energy: -167.342792 where: bonds (distance) C4'-P energy: -30.943 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -27.782 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.243 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -590.035281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.035281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.260483 (E_RNA) where: Base-Base interactions energy: -435.315 where: short stacking energy: -169.841 Base-Backbone interact. energy: -0.124 local terms energy: -154.821908 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -49.282 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: 2 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -588.368808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.368808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.621922 (E_RNA) where: Base-Base interactions energy: -426.076 where: short stacking energy: -165.844 Base-Backbone interact. energy: -0.004 local terms energy: -162.541536 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -49.572 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: 7 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -586.352264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.352264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.950302 (E_RNA) where: Base-Base interactions energy: -421.550 where: short stacking energy: -164.401 Base-Backbone interact. energy: -0.005 local terms energy: -165.394955 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -561.360086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.360086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.916942 (E_RNA) where: Base-Base interactions energy: -403.596 where: short stacking energy: -149.967 Base-Backbone interact. energy: -0.003 local terms energy: -158.318158 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -47.784 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -567.569450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.569450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.894871 (E_RNA) where: Base-Base interactions energy: -418.233 where: short stacking energy: -159.494 Base-Backbone interact. energy: -0.123 local terms energy: -149.626333 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -47.474 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -537.105488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.105488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.560250 (E_RNA) where: Base-Base interactions energy: -409.777 where: short stacking energy: -156.664 Base-Backbone interact. energy: -0.012 local terms energy: -127.770968 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -14.725 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -45.869 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -520.000184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.000184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.957600 (E_RNA) where: Base-Base interactions energy: -396.716 where: short stacking energy: -149.198 Base-Backbone interact. energy: -0.313 local terms energy: -124.160256 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -39.949 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -483.496707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.496707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.003867 (E_RNA) where: Base-Base interactions energy: -359.036 where: short stacking energy: -124.898 Base-Backbone interact. energy: -0.751 local terms energy: -127.217307 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -5.997 tors. eta vs tors. theta energy: -38.987 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: 10, replica: 6 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -496.968639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.968639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.566724 (E_RNA) where: Base-Base interactions energy: -379.391 where: short stacking energy: -140.828 Base-Backbone interact. energy: -0.851 local terms energy: -122.324982 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -39.855 Dist. restrs. and SS energy: 5.598 (S_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: 446 Temperature: 0.900000 Total energy: -598.822025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.822025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.605299 (E_RNA) where: Base-Base interactions energy: -438.330 where: short stacking energy: -171.764 Base-Backbone interact. energy: -0.006 local terms energy: -161.269917 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -49.466 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: 2, replica: 1 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -589.578919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.578919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.959709 (E_RNA) where: Base-Base interactions energy: -437.967 where: short stacking energy: -168.958 Base-Backbone interact. energy: -0.001 local terms energy: -153.003763 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.012 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -593.279967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.279967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.762149 (E_RNA) where: Base-Base interactions energy: -435.881 where: short stacking energy: -172.523 Base-Backbone interact. energy: -0.007 local terms energy: -157.873394 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -52.240 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -582.350925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.350925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.580232 (E_RNA) where: Base-Base interactions energy: -422.306 where: short stacking energy: -161.695 Base-Backbone interact. energy: -0.002 local terms energy: -160.272454 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -49.389 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: 446 Temperature: 1.100000 Total energy: -567.028503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.028503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.157615 (E_RNA) where: Base-Base interactions energy: -416.704 where: short stacking energy: -166.727 Base-Backbone interact. energy: -0.005 local terms energy: -150.760021 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -557.184813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.184813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.698905 (E_RNA) where: Base-Base interactions energy: -412.773 where: short stacking energy: -153.113 Base-Backbone interact. energy: -0.045 local terms energy: -144.880709 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -547.812347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.812347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.410883 (E_RNA) where: Base-Base interactions energy: -404.443 where: short stacking energy: -153.604 Base-Backbone interact. energy: -0.001 local terms energy: -145.768565 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.801 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -517.865085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.865085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.744025 (E_RNA) where: Base-Base interactions energy: -387.716 where: short stacking energy: -140.467 Base-Backbone interact. energy: 0.103 local terms energy: -131.131426 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -18.875 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -42.684 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -508.988792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.988792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.686559 (E_RNA) where: Base-Base interactions energy: -380.323 where: short stacking energy: -140.680 Base-Backbone interact. energy: -1.651 local terms energy: -130.711969 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -37.846 Dist. restrs. and SS energy: 3.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -487.381349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.381349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.872103 (E_RNA) where: Base-Base interactions energy: -363.475 where: short stacking energy: -131.962 Base-Backbone interact. energy: 2.365 local terms energy: -127.762500 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -17.088 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -37.377 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: 1, replica: 8 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -604.139834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.139834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.353738 (E_RNA) where: Base-Base interactions energy: -441.280 where: short stacking energy: -172.689 Base-Backbone interact. energy: -0.041 local terms energy: -163.032439 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -47.482 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -592.451861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.451861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.922049 (E_RNA) where: Base-Base interactions energy: -426.859 where: short stacking energy: -167.014 Base-Backbone interact. energy: -0.575 local terms energy: -165.487766 where: bonds (distance) C4'-P energy: -30.850 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -47.440 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -586.531474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.531474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.618978 (E_RNA) where: Base-Base interactions energy: -430.690 where: short stacking energy: -165.191 Base-Backbone interact. energy: -0.124 local terms energy: -157.058904 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.254 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -580.156394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.156394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.492338 (E_RNA) where: Base-Base interactions energy: -424.930 where: short stacking energy: -162.680 Base-Backbone interact. energy: -0.000 local terms energy: -155.562346 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -576.881238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.881238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.252848 (E_RNA) where: Base-Base interactions energy: -423.150 where: short stacking energy: -165.093 Base-Backbone interact. energy: -0.123 local terms energy: -153.979800 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -49.040 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -568.324229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.324229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.816502 (E_RNA) where: Base-Base interactions energy: -414.885 where: short stacking energy: -160.719 Base-Backbone interact. energy: -0.297 local terms energy: -153.634554 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -47.599 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -530.217915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.217915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.941383 (E_RNA) where: Base-Base interactions energy: -396.494 where: short stacking energy: -152.340 Base-Backbone interact. energy: -0.015 local terms energy: -134.608295 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -43.345 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -519.157895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.157895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.879767 (E_RNA) where: Base-Base interactions energy: -388.971 where: short stacking energy: -146.422 Base-Backbone interact. energy: -0.059 local terms energy: -134.872318 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.023 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -513.219263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.219263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.180556 (E_RNA) where: Base-Base interactions energy: -382.495 where: short stacking energy: -136.229 Base-Backbone interact. energy: -0.795 local terms energy: -130.890496 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -35.765 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: 10, replica: 5 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -485.156722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.156722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.668145 (E_RNA) where: Base-Base interactions energy: -366.283 where: short stacking energy: -132.048 Base-Backbone interact. energy: 1.081 local terms energy: -123.466033 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -20.530 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -35.740 Dist. restrs. and SS energy: 3.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -600.964274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.964274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.024010 (E_RNA) where: Base-Base interactions energy: -440.085 where: short stacking energy: -169.618 Base-Backbone interact. energy: -0.159 local terms energy: -160.780723 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -34.778 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -50.053 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -593.570492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.570492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.365945 (E_RNA) where: Base-Base interactions energy: -430.815 where: short stacking energy: -171.893 Base-Backbone interact. energy: -0.007 local terms energy: -163.544209 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -35.644 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -48.332 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -586.384867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.384867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.816810 (E_RNA) where: Base-Base interactions energy: -432.955 where: short stacking energy: -165.871 Base-Backbone interact. energy: -0.367 local terms energy: -153.493947 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -572.060691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.060691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.600150 (E_RNA) where: Base-Base interactions energy: -418.881 where: short stacking energy: -160.973 Base-Backbone interact. energy: -0.002 local terms energy: -153.717236 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -30.036 tors. eta vs tors. theta energy: -48.994 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -567.077679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.077679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.585524 (E_RNA) where: Base-Base interactions energy: -417.467 where: short stacking energy: -168.039 Base-Backbone interact. energy: -0.014 local terms energy: -150.104917 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -48.501 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: 6, replica: 2 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -570.273892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.273892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.571201 (E_RNA) where: Base-Base interactions energy: -432.149 where: short stacking energy: -162.446 Base-Backbone interact. energy: -0.001 local terms energy: -138.420875 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -47.006 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -523.311398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.311398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.964337 (E_RNA) where: Base-Base interactions energy: -384.335 where: short stacking energy: -146.245 Base-Backbone interact. energy: -0.004 local terms energy: -141.738564 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -45.339 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.114 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -533.945593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.945593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.512715 (E_RNA) where: Base-Base interactions energy: -400.658 where: short stacking energy: -149.848 Base-Backbone interact. energy: -0.003 local terms energy: -135.026403 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -45.371 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.175 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -517.559514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.559514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.768445 (E_RNA) where: Base-Base interactions energy: -386.159 where: short stacking energy: -137.405 Base-Backbone interact. energy: -1.293 local terms energy: -131.316095 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -39.077 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: 10, replica: 6 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -494.554096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.554096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.128528 (E_RNA) where: Base-Base interactions energy: -367.842 where: short stacking energy: -137.749 Base-Backbone interact. energy: -1.461 local terms energy: -126.825561 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -36.487 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -598.348702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.348702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.538665 (E_RNA) where: Base-Base interactions energy: -432.490 where: short stacking energy: -167.949 Base-Backbone interact. energy: -0.001 local terms energy: -166.047052 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -48.841 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: 8 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -591.370955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.370955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.316015 (E_RNA) where: Base-Base interactions energy: -427.310 where: short stacking energy: -165.199 Base-Backbone interact. energy: -0.334 local terms energy: -164.671748 where: bonds (distance) C4'-P energy: -30.348 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -48.042 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: 3, replica: 1 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -590.495795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.495795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.829416 (E_RNA) where: Base-Base interactions energy: -431.929 where: short stacking energy: -163.337 Base-Backbone interact. energy: -0.919 local terms energy: -158.745021 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -578.780159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.780159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.920148 (E_RNA) where: Base-Base interactions energy: -422.894 where: short stacking energy: -163.347 Base-Backbone interact. energy: -0.004 local terms energy: -156.022783 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -48.868 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: 9 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -565.647494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.647494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.234724 (E_RNA) where: Base-Base interactions energy: -427.623 where: short stacking energy: -162.765 Base-Backbone interact. energy: -0.163 local terms energy: -138.694523 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -564.831874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.831874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.307789 (E_RNA) where: Base-Base interactions energy: -410.766 where: short stacking energy: -161.168 Base-Backbone interact. energy: -0.004 local terms energy: -155.537566 where: bonds (distance) C4'-P energy: -29.599 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -518.770848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.770848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.280896 (E_RNA) where: Base-Base interactions energy: -395.995 where: short stacking energy: -144.347 Base-Backbone interact. energy: -0.052 local terms energy: -129.512285 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -42.094 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.279 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -524.635969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.635969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.235172 (E_RNA) where: Base-Base interactions energy: -383.345 where: short stacking energy: -147.969 Base-Backbone interact. energy: -0.247 local terms energy: -144.679961 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -45.716 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -494.468399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.468399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.097240 (E_RNA) where: Base-Base interactions energy: -374.666 where: short stacking energy: -138.905 Base-Backbone interact. energy: 0.689 local terms energy: -121.120513 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -17.316 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -37.686 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -485.985086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.985086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.363975 (E_RNA) where: Base-Base interactions energy: -378.555 where: short stacking energy: -139.304 Base-Backbone interact. energy: 2.784 local terms energy: -111.592893 where: bonds (distance) C4'-P energy: -14.347 bonds (distance) P-C4' energy: -15.586 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -36.730 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -597.887042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.887042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.967233 (E_RNA) where: Base-Base interactions energy: -435.469 where: short stacking energy: -169.143 Base-Backbone interact. energy: -0.003 local terms energy: -162.495571 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -48.134 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: 8 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -591.354922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.354922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.558827 (E_RNA) where: Base-Base interactions energy: -433.293 where: short stacking energy: -168.772 Base-Backbone interact. energy: -0.000 local terms energy: -158.470289 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -46.747 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -585.540347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.540347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.719636 (E_RNA) where: Base-Base interactions energy: -425.729 where: short stacking energy: -165.223 Base-Backbone interact. energy: -0.001 local terms energy: -161.096281 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -50.918 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.107 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -580.934916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.934916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.124949 (E_RNA) where: Base-Base interactions energy: -428.699 where: short stacking energy: -165.953 Base-Backbone interact. energy: -0.000 local terms energy: -152.504817 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -554.128970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.128970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.319199 (E_RNA) where: Base-Base interactions energy: -418.148 where: short stacking energy: -162.965 Base-Backbone interact. energy: -0.001 local terms energy: -136.170429 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -46.573 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -565.636237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.636237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.759657 (E_RNA) where: Base-Base interactions energy: -421.942 where: short stacking energy: -161.505 Base-Backbone interact. energy: -0.240 local terms energy: -143.577907 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -47.468 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -538.018622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.018622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.334918 (E_RNA) where: Base-Base interactions energy: -391.629 where: short stacking energy: -147.432 Base-Backbone interact. energy: -0.043 local terms energy: -146.662855 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -43.183 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -513.959621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.959621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.456407 (E_RNA) where: Base-Base interactions energy: -387.362 where: short stacking energy: -143.699 Base-Backbone interact. energy: -0.005 local terms energy: -135.531434 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -41.994 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.442 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -498.937521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.937521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.164922 (E_RNA) where: Base-Base interactions energy: -384.369 where: short stacking energy: -139.786 Base-Backbone interact. energy: 0.047 local terms energy: -115.842694 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -35.211 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -494.320122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.320122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.192657 (E_RNA) where: Base-Base interactions energy: -377.844 where: short stacking energy: -141.182 Base-Backbone interact. energy: 2.314 local terms energy: -120.662076 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -14.778 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -36.644 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -591.161864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.161864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.386163 (E_RNA) where: Base-Base interactions energy: -427.795 where: short stacking energy: -166.728 Base-Backbone interact. energy: -0.005 local terms energy: -163.585657 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -33.096 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -47.932 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -593.572756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.572756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.744416 (E_RNA) where: Base-Base interactions energy: -434.888 where: short stacking energy: -169.540 Base-Backbone interact. energy: -0.004 local terms energy: -161.140329 where: bonds (distance) C4'-P energy: -30.845 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.288 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -586.162952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.162952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.496438 (E_RNA) where: Base-Base interactions energy: -428.022 where: short stacking energy: -163.494 Base-Backbone interact. energy: -0.010 local terms energy: -158.464099 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -47.848 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -573.778012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.778012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.302519 (E_RNA) where: Base-Base interactions energy: -417.015 where: short stacking energy: -159.536 Base-Backbone interact. energy: -0.492 local terms energy: -157.272380 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -47.599 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -577.207348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.207348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.870542 (E_RNA) where: Base-Base interactions energy: -423.339 where: short stacking energy: -166.482 Base-Backbone interact. energy: -0.435 local terms energy: -154.095634 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -560.476358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.476358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.783803 (E_RNA) where: Base-Base interactions energy: -413.973 where: short stacking energy: -153.400 Base-Backbone interact. energy: -0.295 local terms energy: -146.516033 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -44.640 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: 7, replica: 9 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -559.968260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.968260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.445936 (E_RNA) where: Base-Base interactions energy: -414.028 where: short stacking energy: -161.652 Base-Backbone interact. energy: -0.122 local terms energy: -146.295632 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -507.468538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.468538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.454257 (E_RNA) where: Base-Base interactions energy: -375.715 where: short stacking energy: -132.561 Base-Backbone interact. energy: -0.227 local terms energy: -133.941815 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -39.620 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.429 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -500.087019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.087019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.980268 (E_RNA) where: Base-Base interactions energy: -359.166 where: short stacking energy: -131.847 Base-Backbone interact. energy: -0.012 local terms energy: -141.802646 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -42.508 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -482.430779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.430779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.019326 (E_RNA) where: Base-Base interactions energy: -366.385 where: short stacking energy: -136.610 Base-Backbone interact. energy: 4.259 local terms energy: -124.893840 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -40.642 Dist. restrs. and SS energy: 4.589 (S_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: 452 Temperature: 0.900000 Total energy: -603.253610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.253610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.517995 (E_RNA) where: Base-Base interactions energy: -438.762 where: short stacking energy: -170.212 Base-Backbone interact. energy: -0.003 local terms energy: -165.115911 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -35.247 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -51.747 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -585.635122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.635122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.927127 (E_RNA) where: Base-Base interactions energy: -427.398 where: short stacking energy: -169.128 Base-Backbone interact. energy: -0.001 local terms energy: -158.527932 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -588.320102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.320102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.430960 (E_RNA) where: Base-Base interactions energy: -437.259 where: short stacking energy: -166.034 Base-Backbone interact. energy: -0.004 local terms energy: -151.167204 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -51.203 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: 8 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -579.110836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.110836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.637255 (E_RNA) where: Base-Base interactions energy: -433.776 where: short stacking energy: -168.327 Base-Backbone interact. energy: -0.003 local terms energy: -145.858487 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -49.338 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: 3 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -552.311786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.311786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.759227 (E_RNA) where: Base-Base interactions energy: -414.881 where: short stacking energy: -155.035 Base-Backbone interact. energy: -0.284 local terms energy: -137.594778 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -47.657 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: 6, replica: 4 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -561.684347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.684347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.769146 (E_RNA) where: Base-Base interactions energy: -418.233 where: short stacking energy: -161.165 Base-Backbone interact. energy: -0.005 local terms energy: -143.531722 where: bonds (distance) C4'-P energy: -13.695 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -45.547 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -562.313337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.313337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.540697 (E_RNA) where: Base-Base interactions energy: -425.392 where: short stacking energy: -156.855 Base-Backbone interact. energy: -0.001 local terms energy: -137.146801 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -44.019 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: 8, replica: 10 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -501.775045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.775045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.964371 (E_RNA) where: Base-Base interactions energy: -377.976 where: short stacking energy: -142.416 Base-Backbone interact. energy: -0.143 local terms energy: -130.605948 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -38.600 Dist. restrs. and SS energy: 6.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -500.273066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.273066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.717367 (E_RNA) where: Base-Base interactions energy: -363.250 where: short stacking energy: -138.876 Base-Backbone interact. energy: -0.584 local terms energy: -142.883667 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -33.029 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -38.023 Dist. restrs. and SS energy: 6.444 (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: 452 Temperature: 1.350000 Total energy: -481.012253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.012253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.630097 (E_RNA) where: Base-Base interactions energy: -353.382 where: short stacking energy: -125.562 Base-Backbone interact. energy: -0.260 local terms energy: -128.988246 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -36.225 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: 1, replica: 1 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -592.568971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.568971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.591926 (E_RNA) where: Base-Base interactions energy: -434.034 where: short stacking energy: -167.387 Base-Backbone interact. energy: -0.007 local terms energy: -158.735866 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.023 (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: 7 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -595.975369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.975369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.133480 (E_RNA) where: Base-Base interactions energy: -443.022 where: short stacking energy: -171.031 Base-Backbone interact. energy: -0.001 local terms energy: -153.814232 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -582.769549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.769549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.179803 (E_RNA) where: Base-Base interactions energy: -428.696 where: short stacking energy: -163.632 Base-Backbone interact. energy: -0.042 local terms energy: -154.442353 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -48.237 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: 8 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -583.382378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.382378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.390137 (E_RNA) where: Base-Base interactions energy: -434.248 where: short stacking energy: -167.278 Base-Backbone interact. energy: -0.001 local terms energy: -149.141207 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -567.411696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.411696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.556412 (E_RNA) where: Base-Base interactions energy: -428.355 where: short stacking energy: -161.639 Base-Backbone interact. energy: -0.001 local terms energy: -140.148357 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -47.685 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -571.328659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.328659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.712985 (E_RNA) where: Base-Base interactions energy: -419.041 where: short stacking energy: -153.760 Base-Backbone interact. energy: -0.001 local terms energy: -152.670277 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -547.952254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.952254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.982804 (E_RNA) where: Base-Base interactions energy: -410.940 where: short stacking energy: -157.772 Base-Backbone interact. energy: -0.004 local terms energy: -137.039051 where: bonds (distance) C4'-P energy: -16.819 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -502.775747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.775747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.063585 (E_RNA) where: Base-Base interactions energy: -378.759 where: short stacking energy: -136.859 Base-Backbone interact. energy: -1.435 local terms energy: -127.870255 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -35.397 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: 9, replica: 10 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -482.556460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.556460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.005558 (E_RNA) where: Base-Base interactions energy: -359.965 where: short stacking energy: -132.280 Base-Backbone interact. energy: -0.587 local terms energy: -125.841819 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -20.159 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -34.405 Dist. restrs. and SS energy: 3.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -482.620227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.620227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.637784 (E_RNA) where: Base-Base interactions energy: -360.089 where: short stacking energy: -133.260 Base-Backbone interact. energy: 4.273 local terms energy: -129.821730 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -36.632 Dist. restrs. and SS energy: 3.018 (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: 1 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -587.024462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.024462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.447989 (E_RNA) where: Base-Base interactions energy: -427.484 where: short stacking energy: -163.751 Base-Backbone interact. energy: -0.043 local terms energy: -159.921468 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -49.987 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: 7 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -589.922001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.922001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.170405 (E_RNA) where: Base-Base interactions energy: -427.758 where: short stacking energy: -165.392 Base-Backbone interact. energy: -0.239 local terms energy: -163.012649 where: bonds (distance) C4'-P energy: -29.168 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -591.358108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.358108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.518924 (E_RNA) where: Base-Base interactions energy: -434.328 where: short stacking energy: -168.499 Base-Backbone interact. energy: -0.002 local terms energy: -157.286292 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -50.797 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -587.735344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.735344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.959350 (E_RNA) where: Base-Base interactions energy: -429.539 where: short stacking energy: -165.075 Base-Backbone interact. energy: -0.003 local terms energy: -158.417038 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -576.882553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.882553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.128055 (E_RNA) where: Base-Base interactions energy: -423.984 where: short stacking energy: -163.812 Base-Backbone interact. energy: -0.000 local terms energy: -153.144038 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -559.627949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.627949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.992761 (E_RNA) where: Base-Base interactions energy: -421.244 where: short stacking energy: -166.574 Base-Backbone interact. energy: -0.002 local terms energy: -139.747315 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -46.009 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -508.897015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.897015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.264093 (E_RNA) where: Base-Base interactions energy: -375.203 where: short stacking energy: -140.014 Base-Backbone interact. energy: -0.364 local terms energy: -138.697492 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -39.072 Dist. restrs. and SS energy: 5.367 (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: 9 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -549.637534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.637534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.941321 (E_RNA) where: Base-Base interactions energy: -412.238 where: short stacking energy: -158.181 Base-Backbone interact. energy: -0.001 local terms energy: -137.702215 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -480.208196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.208196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.881673 (E_RNA) where: Base-Base interactions energy: -365.623 where: short stacking energy: -136.398 Base-Backbone interact. energy: -0.519 local terms energy: -122.515843 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -15.041 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -37.167 Dist. restrs. and SS energy: 6.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.777 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -485.743159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.743159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.071709 (E_RNA) where: Base-Base interactions energy: -362.037 where: short stacking energy: -129.106 Base-Backbone interact. energy: 0.174 local terms energy: -127.208571 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -35.107 Dist. restrs. and SS energy: 3.329 (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: 1 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -593.603730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.603730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.809146 (E_RNA) where: Base-Base interactions energy: -432.670 where: short stacking energy: -166.128 Base-Backbone interact. energy: -0.000 local terms energy: -162.003175 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -51.635 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -592.894252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.894252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.255567 (E_RNA) where: Base-Base interactions energy: -429.932 where: short stacking energy: -165.979 Base-Backbone interact. energy: -0.001 local terms energy: -163.322439 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -51.170 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -581.748135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.748135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.860757 (E_RNA) where: Base-Base interactions energy: -420.228 where: short stacking energy: -158.022 Base-Backbone interact. energy: -0.043 local terms energy: -161.589424 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -582.657731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.657731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.023411 (E_RNA) where: Base-Base interactions energy: -432.253 where: short stacking energy: -167.157 Base-Backbone interact. energy: -0.003 local terms energy: -150.767612 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -52.507 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: 455 Temperature: 1.100000 Total energy: -576.452645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.452645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.615104 (E_RNA) where: Base-Base interactions energy: -424.091 where: short stacking energy: -163.071 Base-Backbone interact. energy: -0.001 local terms energy: -152.522937 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -47.685 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: 3 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -555.937980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.937980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.241849 (E_RNA) where: Base-Base interactions energy: -418.769 where: short stacking energy: -156.678 Base-Backbone interact. energy: -0.001 local terms energy: -137.471723 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -17.496 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -46.623 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -509.281729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.281729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.171737 (E_RNA) where: Base-Base interactions energy: -377.831 where: short stacking energy: -141.501 Base-Backbone interact. energy: -0.023 local terms energy: -136.316888 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -38.161 Dist. restrs. and SS energy: 4.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -492.461883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.461883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.728768 (E_RNA) where: Base-Base interactions energy: -370.418 where: short stacking energy: -143.093 Base-Backbone interact. energy: -0.186 local terms energy: -126.522003 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -42.579 Dist. restrs. and SS energy: 4.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -540.722860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.722860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.700133 (E_RNA) where: Base-Base interactions energy: -407.897 where: short stacking energy: -160.241 Base-Backbone interact. energy: -0.004 local terms energy: -134.418485 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -47.616 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -458.383835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.383835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.932353 (E_RNA) where: Base-Base interactions energy: -340.736 where: short stacking energy: -122.754 Base-Backbone interact. energy: -0.043 local terms energy: -120.153762 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -34.812 Dist. restrs. and SS energy: 2.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -600.716354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.716354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.853043 (E_RNA) where: Base-Base interactions energy: -441.340 where: short stacking energy: -173.689 Base-Backbone interact. energy: -0.002 local terms energy: -159.510981 where: bonds (distance) C4'-P energy: -30.244 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -47.750 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: 1 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -598.549079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.549079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.898574 (E_RNA) where: Base-Base interactions energy: -426.046 where: short stacking energy: -167.106 Base-Backbone interact. energy: -0.001 local terms energy: -173.043636 where: bonds (distance) C4'-P energy: -33.165 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -51.425 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -597.166066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.166066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.368557 (E_RNA) where: Base-Base interactions energy: -429.724 where: short stacking energy: -162.681 Base-Backbone interact. energy: -0.211 local terms energy: -167.433214 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -35.465 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -586.560610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.560610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.771712 (E_RNA) where: Base-Base interactions energy: -437.048 where: short stacking energy: -172.136 Base-Backbone interact. energy: -0.022 local terms energy: -150.071876 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -50.540 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -569.404936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.404936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.488105 (E_RNA) where: Base-Base interactions energy: -424.606 where: short stacking energy: -164.426 Base-Backbone interact. energy: -0.002 local terms energy: -144.879979 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -46.581 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -565.084300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.084300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.329668 (E_RNA) where: Base-Base interactions energy: -411.861 where: short stacking energy: -159.313 Base-Backbone interact. energy: -0.002 local terms energy: -153.466820 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -47.515 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -512.097529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.097529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.139163 (E_RNA) where: Base-Base interactions energy: -377.432 where: short stacking energy: -137.005 Base-Backbone interact. energy: -0.359 local terms energy: -138.348096 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -37.286 Dist. restrs. and SS energy: 4.042 (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: 10 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -492.533969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.533969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.815521 (E_RNA) where: Base-Base interactions energy: -372.851 where: short stacking energy: -136.904 Base-Backbone interact. energy: -0.137 local terms energy: -125.028887 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -37.479 Dist. restrs. and SS energy: 4.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.201 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -540.453712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.453712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.736057 (E_RNA) where: Base-Base interactions energy: -409.389 where: short stacking energy: -159.066 Base-Backbone interact. energy: -0.290 local terms energy: -131.057146 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -12.272 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -468.559626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.559626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.843645 (E_RNA) where: Base-Base interactions energy: -349.136 where: short stacking energy: -117.859 Base-Backbone interact. energy: 0.877 local terms energy: -122.584486 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -37.590 Dist. restrs. and SS energy: 2.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -604.004756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.004756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.307133 (E_RNA) where: Base-Base interactions energy: -440.671 where: short stacking energy: -170.411 Base-Backbone interact. energy: -0.587 local terms energy: -164.233019 where: bonds (distance) C4'-P energy: -31.223 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -51.110 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -591.262836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.262836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.459197 (E_RNA) where: Base-Base interactions energy: -433.794 where: short stacking energy: -170.592 Base-Backbone interact. energy: -0.002 local terms energy: -157.663584 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -588.682595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.682595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.896621 (E_RNA) where: Base-Base interactions energy: -432.117 where: short stacking energy: -167.843 Base-Backbone interact. energy: -0.000 local terms energy: -156.854758 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -50.376 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -573.468807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.468807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.826895 (E_RNA) where: Base-Base interactions energy: -417.492 where: short stacking energy: -164.781 Base-Backbone interact. energy: -0.415 local terms energy: -155.920783 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -49.531 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: 7 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -578.383198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.383198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.594726 (E_RNA) where: Base-Base interactions energy: -414.636 where: short stacking energy: -162.918 Base-Backbone interact. energy: -0.001 local terms energy: -163.957374 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -51.265 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: 6, replica: 8 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -568.430196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.430196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.731584 (E_RNA) where: Base-Base interactions energy: -413.934 where: short stacking energy: -157.703 Base-Backbone interact. energy: -0.001 local terms energy: -154.796549 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -51.351 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -510.577425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.577425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.191766 (E_RNA) where: Base-Base interactions energy: -373.382 where: short stacking energy: -135.488 Base-Backbone interact. energy: -0.505 local terms energy: -137.304410 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -37.005 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -543.931348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.931348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.196851 (E_RNA) where: Base-Base interactions energy: -403.520 where: short stacking energy: -152.108 Base-Backbone interact. energy: -0.014 local terms energy: -140.663356 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -488.673913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.673913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.054719 (E_RNA) where: Base-Base interactions energy: -355.823 where: short stacking energy: -120.351 Base-Backbone interact. energy: -0.512 local terms energy: -135.720289 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -38.359 Dist. restrs. and SS energy: 3.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -469.748153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.748153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.410763 (E_RNA) where: Base-Base interactions energy: -348.455 where: short stacking energy: -125.914 Base-Backbone interact. energy: 0.950 local terms energy: -123.905256 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -31.446 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: 4 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -598.512674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.512674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.681031 (E_RNA) where: Base-Base interactions energy: -437.469 where: short stacking energy: -169.695 Base-Backbone interact. energy: -0.122 local terms energy: -161.090291 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -48.968 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: 2 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -593.642665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.642665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.083265 (E_RNA) where: Base-Base interactions energy: -435.748 where: short stacking energy: -164.047 Base-Backbone interact. energy: -0.084 local terms energy: -158.424164 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -51.122 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -585.348324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.348324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.576014 (E_RNA) where: Base-Base interactions energy: -431.696 where: short stacking energy: -165.034 Base-Backbone interact. energy: -0.030 local terms energy: -155.967487 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -51.100 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.117 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -584.816136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.816136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.156043 (E_RNA) where: Base-Base interactions energy: -423.862 where: short stacking energy: -159.142 Base-Backbone interact. energy: -0.006 local terms energy: -161.288321 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -52.720 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -573.993119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.993119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.090428 (E_RNA) where: Base-Base interactions energy: -435.903 where: short stacking energy: -172.964 Base-Backbone interact. energy: -0.001 local terms energy: -138.186716 where: bonds (distance) C4'-P energy: -11.755 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -580.971585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.971585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.035770 (E_RNA) where: Base-Base interactions energy: -433.839 where: short stacking energy: -165.988 Base-Backbone interact. energy: -0.044 local terms energy: -147.152370 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -47.427 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -548.044507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.044507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.611938 (E_RNA) where: Base-Base interactions energy: -397.474 where: short stacking energy: -151.827 Base-Backbone interact. energy: -0.000 local terms energy: -151.137431 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -504.735975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.735975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.430394 (E_RNA) where: Base-Base interactions energy: -381.299 where: short stacking energy: -142.982 Base-Backbone interact. energy: -0.400 local terms energy: -125.730935 where: bonds (distance) C4'-P energy: -13.423 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -35.443 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: 9, replica: 5 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -484.049780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.049780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.621682 (E_RNA) where: Base-Base interactions energy: -355.951 where: short stacking energy: -126.756 Base-Backbone interact. energy: 0.673 local terms energy: -135.343607 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -37.410 Dist. restrs. and SS energy: 6.572 (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: 10 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -474.172586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.172586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.867791 (E_RNA) where: Base-Base interactions energy: -355.653 where: short stacking energy: -139.856 Base-Backbone interact. energy: -0.848 local terms energy: -125.367302 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -37.866 Dist. restrs. and SS energy: 7.695 (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: 4 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -608.770011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.770011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.896878 (E_RNA) where: Base-Base interactions energy: -442.102 where: short stacking energy: -171.467 Base-Backbone interact. energy: -0.000 local terms energy: -166.795123 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -48.307 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -592.964128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.964128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.223733 (E_RNA) where: Base-Base interactions energy: -436.898 where: short stacking energy: -167.207 Base-Backbone interact. energy: -0.000 local terms energy: -158.688500 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -51.266 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.363 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -578.683453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.683453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.859204 (E_RNA) where: Base-Base interactions energy: -420.229 where: short stacking energy: -162.812 Base-Backbone interact. energy: -0.000 local terms energy: -158.629808 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -48.953 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -576.801705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.801705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.205348 (E_RNA) where: Base-Base interactions energy: -428.177 where: short stacking energy: -163.908 Base-Backbone interact. energy: -0.122 local terms energy: -148.906068 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -580.721499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.721499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.248535 (E_RNA) where: Base-Base interactions energy: -423.820 where: short stacking energy: -168.253 Base-Backbone interact. energy: -0.169 local terms energy: -157.259089 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -50.054 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: 9 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -569.126674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.126674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.229967 (E_RNA) where: Base-Base interactions energy: -420.080 where: short stacking energy: -165.058 Base-Backbone interact. energy: -0.158 local terms energy: -148.992718 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -46.717 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -553.933387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.933387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.409382 (E_RNA) where: Base-Base interactions energy: -413.738 where: short stacking energy: -153.889 Base-Backbone interact. energy: -0.004 local terms energy: -140.881109 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -16.316 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -47.758 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -500.911063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.911063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.222991 (E_RNA) where: Base-Base interactions energy: -372.585 where: short stacking energy: -131.060 Base-Backbone interact. energy: -0.570 local terms energy: -129.067546 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -37.865 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -500.535769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.535769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.762245 (E_RNA) where: Base-Base interactions energy: -364.498 where: short stacking energy: -133.501 Base-Backbone interact. energy: -1.372 local terms energy: -139.892444 where: bonds (distance) C4'-P energy: -30.871 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -36.722 Dist. restrs. and SS energy: 5.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -483.374783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.374783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.854254 (E_RNA) where: Base-Base interactions energy: -361.667 where: short stacking energy: -124.106 Base-Backbone interact. energy: 0.419 local terms energy: -124.606574 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -36.521 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -605.223163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.223163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.379690 (E_RNA) where: Base-Base interactions energy: -433.036 where: short stacking energy: -167.543 Base-Backbone interact. energy: -0.001 local terms energy: -172.869550 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -28.056 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -603.041224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.041224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.465805 (E_RNA) where: Base-Base interactions energy: -437.835 where: short stacking energy: -168.624 Base-Backbone interact. energy: -0.001 local terms energy: -165.630042 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -51.121 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: 7 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -585.989551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.989551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.081722 (E_RNA) where: Base-Base interactions energy: -428.937 where: short stacking energy: -162.485 Base-Backbone interact. energy: -0.002 local terms energy: -157.142252 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -50.619 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: 2 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -580.985312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.985312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.392798 (E_RNA) where: Base-Base interactions energy: -426.513 where: short stacking energy: -161.052 Base-Backbone interact. energy: -0.212 local terms energy: -154.668041 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -47.993 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: 5, replica: 9 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -567.442478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.442478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.232392 (E_RNA) where: Base-Base interactions energy: -420.002 where: short stacking energy: -153.485 Base-Backbone interact. energy: -0.002 local terms energy: -148.698281 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -50.466 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -582.826649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.826649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.233818 (E_RNA) where: Base-Base interactions energy: -426.507 where: short stacking energy: -161.449 Base-Backbone interact. energy: -0.001 local terms energy: -156.726189 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -550.693602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.693602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.022757 (E_RNA) where: Base-Base interactions energy: -410.618 where: short stacking energy: -158.220 Base-Backbone interact. energy: -0.001 local terms energy: -141.496878 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -16.245 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -500.255808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.255808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.277748 (E_RNA) where: Base-Base interactions energy: -368.053 where: short stacking energy: -139.320 Base-Backbone interact. energy: 0.479 local terms energy: -136.703738 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -33.636 Dist. restrs. and SS energy: 4.022 (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: 6 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -497.978960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.978960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.526431 (E_RNA) where: Base-Base interactions energy: -364.214 where: short stacking energy: -133.431 Base-Backbone interact. energy: -1.737 local terms energy: -135.575497 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -35.738 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: 10, replica: 10 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -473.323390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.323390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.739903 (E_RNA) where: Base-Base interactions energy: -336.491 where: short stacking energy: -122.079 Base-Backbone interact. energy: -0.130 local terms energy: -140.867592 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -37.552 Dist. restrs. and SS energy: 3.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -602.058082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.058082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.380155 (E_RNA) where: Base-Base interactions energy: -434.940 where: short stacking energy: -166.562 Base-Backbone interact. energy: -0.000 local terms energy: -167.851141 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -35.101 flat angles P-C4'-P energy: -28.556 tors. eta vs tors. theta energy: -52.252 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -592.819456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.819456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.881897 (E_RNA) where: Base-Base interactions energy: -434.599 where: short stacking energy: -161.483 Base-Backbone interact. energy: -0.000 local terms energy: -158.282373 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -52.325 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -582.851473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.851473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.012569 (E_RNA) where: Base-Base interactions energy: -422.065 where: short stacking energy: -159.849 Base-Backbone interact. energy: -1.063 local terms energy: -159.884865 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -574.554511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.554511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.834942 (E_RNA) where: Base-Base interactions energy: -426.841 where: short stacking energy: -166.511 Base-Backbone interact. energy: -0.124 local terms energy: -147.869641 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -49.119 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: 2 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -567.533172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.533172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.739770 (E_RNA) where: Base-Base interactions energy: -418.401 where: short stacking energy: -158.353 Base-Backbone interact. energy: -0.009 local terms energy: -149.328973 where: bonds (distance) C4'-P energy: -32.418 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -48.187 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: 6, replica: 8 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -565.975245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.975245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.134731 (E_RNA) where: Base-Base interactions energy: -420.676 where: short stacking energy: -161.574 Base-Backbone interact. energy: -0.001 local terms energy: -145.457611 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -48.186 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -562.919310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.919310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.443051 (E_RNA) where: Base-Base interactions energy: -412.184 where: short stacking energy: -164.908 Base-Backbone interact. energy: -0.000 local terms energy: -151.258334 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -494.094092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.094092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.375716 (E_RNA) where: Base-Base interactions energy: -364.231 where: short stacking energy: -135.289 Base-Backbone interact. energy: -0.740 local terms energy: -134.404754 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -35.741 Dist. restrs. and SS energy: 5.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -487.966964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.966964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.286010 (E_RNA) where: Base-Base interactions energy: -363.859 where: short stacking energy: -129.438 Base-Backbone interact. energy: 1.734 local terms energy: -128.160753 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -34.287 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: 10 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -476.159489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.159489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.787605 (E_RNA) where: Base-Base interactions energy: -358.758 where: short stacking energy: -129.992 Base-Backbone interact. energy: 0.910 local terms energy: -123.939733 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -34.676 Dist. restrs. and SS energy: 5.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -601.155954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.155954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.346378 (E_RNA) where: Base-Base interactions energy: -433.434 where: short stacking energy: -166.098 Base-Backbone interact. energy: -0.122 local terms energy: -169.045377 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -27.330 tors. eta vs tors. theta energy: -51.490 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.255 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -597.360122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.360122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.418503 (E_RNA) where: Base-Base interactions energy: -432.334 where: short stacking energy: -168.642 Base-Backbone interact. energy: -0.001 local terms energy: -165.084121 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -50.583 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: 4 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -586.723328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.723328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.990544 (E_RNA) where: Base-Base interactions energy: -426.343 where: short stacking energy: -161.967 Base-Backbone interact. energy: -0.003 local terms energy: -160.645415 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -49.115 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: 9 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -579.429628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.429628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.565426 (E_RNA) where: Base-Base interactions energy: -422.749 where: short stacking energy: -156.197 Base-Backbone interact. energy: -0.001 local terms energy: -156.815631 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -48.609 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: 8 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -566.123074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.123074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.512372 (E_RNA) where: Base-Base interactions energy: -418.688 where: short stacking energy: -158.723 Base-Backbone interact. energy: 0.015 local terms energy: -147.839133 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -563.624734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.624734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.759319 (E_RNA) where: Base-Base interactions energy: -423.786 where: short stacking energy: -166.638 Base-Backbone interact. energy: -0.001 local terms energy: -139.972190 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -14.889 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -45.772 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -566.317335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.317335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.558020 (E_RNA) where: Base-Base interactions energy: -427.564 where: short stacking energy: -165.836 Base-Backbone interact. energy: -0.000 local terms energy: -138.993636 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -45.868 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -497.493893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.493893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.966539 (E_RNA) where: Base-Base interactions energy: -371.574 where: short stacking energy: -135.877 Base-Backbone interact. energy: 2.250 local terms energy: -130.642109 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -36.861 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -492.743111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.743111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.400458 (E_RNA) where: Base-Base interactions energy: -379.775 where: short stacking energy: -141.797 Base-Backbone interact. energy: 1.097 local terms energy: -117.610807 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -35.581 Dist. restrs. and SS energy: 2.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -482.479225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.479225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.141827 (E_RNA) where: Base-Base interactions energy: -364.900 where: short stacking energy: -134.687 Base-Backbone interact. energy: -0.432 local terms energy: -119.810284 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -38.226 Dist. restrs. and SS energy: 2.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -595.193366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.193366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.361568 (E_RNA) where: Base-Base interactions energy: -436.855 where: short stacking energy: -174.174 Base-Backbone interact. energy: -0.002 local terms energy: -158.911046 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -605.128930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.128930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.260903 (E_RNA) where: Base-Base interactions energy: -438.391 where: short stacking energy: -167.402 Base-Backbone interact. energy: -0.001 local terms energy: -166.868899 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -35.221 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -53.986 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -579.924529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.924529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.012053 (E_RNA) where: Base-Base interactions energy: -437.440 where: short stacking energy: -166.713 Base-Backbone interact. energy: -0.003 local terms energy: -142.568372 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -50.805 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -574.483117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.483117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.104496 (E_RNA) where: Base-Base interactions energy: -425.308 where: short stacking energy: -162.142 Base-Backbone interact. energy: -0.044 local terms energy: -149.752361 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -582.439532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.439532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.714542 (E_RNA) where: Base-Base interactions energy: -423.739 where: short stacking energy: -160.699 Base-Backbone interact. energy: -0.130 local terms energy: -158.845767 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -580.789320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.789320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.130606 (E_RNA) where: Base-Base interactions energy: -422.389 where: short stacking energy: -159.841 Base-Backbone interact. energy: -0.001 local terms energy: -158.741282 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -48.777 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: 7, replica: 2 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -552.793796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.793796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.629165 (E_RNA) where: Base-Base interactions energy: -409.974 where: short stacking energy: -158.918 Base-Backbone interact. energy: -0.002 local terms energy: -143.652363 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -492.673138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.673138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.528985 (E_RNA) where: Base-Base interactions energy: -364.282 where: short stacking energy: -135.520 Base-Backbone interact. energy: 0.681 local terms energy: -135.720613 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -42.400 Dist. restrs. and SS energy: 5.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -499.783878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.783878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.441191 (E_RNA) where: Base-Base interactions energy: -379.241 where: short stacking energy: -136.981 Base-Backbone interact. energy: -0.494 local terms energy: -123.706061 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -36.976 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: 10, replica: 5 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -477.039572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.039572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.793209 (E_RNA) where: Base-Base interactions energy: -361.052 where: short stacking energy: -135.356 Base-Backbone interact. energy: -0.152 local terms energy: -122.589281 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -37.160 Dist. restrs. and SS energy: 6.754 (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: 1 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -608.610832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.610832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.816123 (E_RNA) where: Base-Base interactions energy: -442.271 where: short stacking energy: -167.025 Base-Backbone interact. energy: -0.003 local terms energy: -166.541983 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -51.287 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -599.410153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.410153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.678918 (E_RNA) where: Base-Base interactions energy: -429.686 where: short stacking energy: -165.457 Base-Backbone interact. energy: -0.001 local terms energy: -169.991604 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -52.239 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -591.753647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.753647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.412166 (E_RNA) where: Base-Base interactions energy: -431.162 where: short stacking energy: -168.309 Base-Backbone interact. energy: -0.002 local terms energy: -161.248613 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -52.009 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: 8 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -569.215728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.215728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.609887 (E_RNA) where: Base-Base interactions energy: -422.289 where: short stacking energy: -163.531 Base-Backbone interact. energy: -0.006 local terms energy: -148.201367 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -46.606 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -564.534431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.534431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.337956 (E_RNA) where: Base-Base interactions energy: -417.924 where: short stacking energy: -157.205 Base-Backbone interact. energy: -0.291 local terms energy: -147.122983 where: bonds (distance) C4'-P energy: -16.776 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -44.687 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -575.196429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.196429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.519655 (E_RNA) where: Base-Base interactions energy: -433.259 where: short stacking energy: -166.423 Base-Backbone interact. energy: -0.001 local terms energy: -142.258700 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -49.632 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: 464 Temperature: 1.200000 Total energy: -551.522546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.522546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.152398 (E_RNA) where: Base-Base interactions energy: -410.808 where: short stacking energy: -157.446 Base-Backbone interact. energy: -0.043 local terms energy: -141.301724 where: bonds (distance) C4'-P energy: -13.956 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -47.495 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: 10 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -499.523830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.523830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.113484 (E_RNA) where: Base-Base interactions energy: -374.381 where: short stacking energy: -142.394 Base-Backbone interact. energy: 3.117 local terms energy: -131.849117 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -37.420 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: 5 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -471.226307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.226307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.012590 (E_RNA) where: Base-Base interactions energy: -340.114 where: short stacking energy: -128.533 Base-Backbone interact. energy: -0.755 local terms energy: -134.143870 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -35.617 Dist. restrs. and SS energy: 3.786 (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: 6 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -489.817255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.817255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.007697 (E_RNA) where: Base-Base interactions energy: -370.597 where: short stacking energy: -140.518 Base-Backbone interact. energy: 0.510 local terms energy: -121.920909 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -39.831 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -603.543876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.543876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.728302 (E_RNA) where: Base-Base interactions energy: -439.938 where: short stacking energy: -172.422 Base-Backbone interact. energy: -0.042 local terms energy: -163.913060 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -35.465 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -53.132 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -593.919949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.919949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.360776 (E_RNA) where: Base-Base interactions energy: -425.145 where: short stacking energy: -163.776 Base-Backbone interact. energy: -0.001 local terms energy: -169.214761 where: bonds (distance) C4'-P energy: -30.133 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -48.609 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: 3, replica: 4 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -584.620449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.620449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.739307 (E_RNA) where: Base-Base interactions energy: -430.993 where: short stacking energy: -165.045 Base-Backbone interact. energy: -0.001 local terms energy: -153.745176 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -47.082 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -571.537958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.537958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.310778 (E_RNA) where: Base-Base interactions energy: -415.303 where: short stacking energy: -158.241 Base-Backbone interact. energy: -0.003 local terms energy: -157.004934 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -48.221 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: 5, replica: 8 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -582.575605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.575605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.286619 (E_RNA) where: Base-Base interactions energy: -423.468 where: short stacking energy: -162.810 Base-Backbone interact. energy: -0.002 local terms energy: -159.816844 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -49.894 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: 3 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -566.518036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.518036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.651944 (E_RNA) where: Base-Base interactions energy: -424.906 where: short stacking energy: -160.690 Base-Backbone interact. energy: -0.008 local terms energy: -141.738157 where: bonds (distance) C4'-P energy: -15.657 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -51.393 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -552.620044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.620044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.820983 (E_RNA) where: Base-Base interactions energy: -403.033 where: short stacking energy: -153.473 Base-Backbone interact. energy: -0.292 local terms energy: -149.495678 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -21.900 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -46.498 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: 8, replica: 10 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -494.626789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.626789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.364382 (E_RNA) where: Base-Base interactions energy: -369.043 where: short stacking energy: -135.769 Base-Backbone interact. energy: -0.769 local terms energy: -126.552385 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -35.144 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -474.015163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.015163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.715876 (E_RNA) where: Base-Base interactions energy: -353.550 where: short stacking energy: -123.110 Base-Backbone interact. energy: 0.157 local terms energy: -125.323215 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -36.582 Dist. restrs. and SS energy: 4.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -492.332722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.332722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.757162 (E_RNA) where: Base-Base interactions energy: -358.766 where: short stacking energy: -128.098 Base-Backbone interact. energy: 3.778 local terms energy: -138.769517 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -38.690 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -601.349690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.349690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.505876 (E_RNA) where: Base-Base interactions energy: -440.547 where: short stacking energy: -171.550 Base-Backbone interact. energy: -0.000 local terms energy: -160.958537 where: bonds (distance) C4'-P energy: -32.536 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -49.186 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -595.424025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.424025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.771930 (E_RNA) where: Base-Base interactions energy: -425.087 where: short stacking energy: -166.719 Base-Backbone interact. energy: -0.446 local terms energy: -170.239532 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -51.940 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: 3, replica: 4 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -588.715175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.715175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.024589 (E_RNA) where: Base-Base interactions energy: -431.554 where: short stacking energy: -170.137 Base-Backbone interact. energy: -0.003 local terms energy: -157.467488 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -576.391386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.391386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.500374 (E_RNA) where: Base-Base interactions energy: -416.418 where: short stacking energy: -156.906 Base-Backbone interact. energy: -0.030 local terms energy: -160.052399 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -51.050 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: 3 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -572.008973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.008973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.574718 (E_RNA) where: Base-Base interactions energy: -417.336 where: short stacking energy: -153.974 Base-Backbone interact. energy: -0.000 local terms energy: -155.238271 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -571.451838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.451838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.862566 (E_RNA) where: Base-Base interactions energy: -415.310 where: short stacking energy: -158.712 Base-Backbone interact. energy: -1.143 local terms energy: -155.409396 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -562.035476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.035476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.800368 (E_RNA) where: Base-Base interactions energy: -418.088 where: short stacking energy: -160.546 Base-Backbone interact. energy: -0.001 local terms energy: -144.710978 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -502.745237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.745237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.862970 (E_RNA) where: Base-Base interactions energy: -367.821 where: short stacking energy: -141.165 Base-Backbone interact. energy: -0.203 local terms energy: -138.839070 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -40.113 Dist. restrs. and SS energy: 4.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -496.498850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.498850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.726537 (E_RNA) where: Base-Base interactions energy: -372.748 where: short stacking energy: -138.033 Base-Backbone interact. energy: 4.029 local terms energy: -131.007851 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -37.227 Dist. restrs. and SS energy: 3.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -462.144979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.144979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.868919 (E_RNA) where: Base-Base interactions energy: -343.561 where: short stacking energy: -122.382 Base-Backbone interact. energy: -0.803 local terms energy: -124.545525 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -16.559 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -36.446 Dist. restrs. and SS energy: 4.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.041 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -597.158725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.158725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.443555 (E_RNA) where: Base-Base interactions energy: -433.050 where: short stacking energy: -166.284 Base-Backbone interact. energy: -0.001 local terms energy: -164.392396 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -592.320625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.320625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.841554 (E_RNA) where: Base-Base interactions energy: -433.150 where: short stacking energy: -166.026 Base-Backbone interact. energy: -0.292 local terms energy: -159.461908 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -51.541 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -586.054283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.054283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.137025 (E_RNA) where: Base-Base interactions energy: -433.486 where: short stacking energy: -169.765 Base-Backbone interact. energy: -0.002 local terms energy: -152.648968 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -578.698811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.698811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.801876 (E_RNA) where: Base-Base interactions energy: -422.952 where: short stacking energy: -162.465 Base-Backbone interact. energy: -0.013 local terms energy: -155.837622 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -569.167341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.167341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.612313 (E_RNA) where: Base-Base interactions energy: -428.304 where: short stacking energy: -160.127 Base-Backbone interact. energy: -0.291 local terms energy: -141.016770 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -49.796 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: 467 Temperature: 1.150000 Total energy: -566.994741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.994741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.197826 (E_RNA) where: Base-Base interactions energy: -417.235 where: short stacking energy: -163.067 Base-Backbone interact. energy: -0.212 local terms energy: -149.750040 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -554.919770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.919770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.948671 (E_RNA) where: Base-Base interactions energy: -401.447 where: short stacking energy: -157.983 Base-Backbone interact. energy: -0.011 local terms energy: -154.490347 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -498.660590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.660590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.198259 (E_RNA) where: Base-Base interactions energy: -361.576 where: short stacking energy: -135.743 Base-Backbone interact. energy: -0.174 local terms energy: -139.448428 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -31.056 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -39.650 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -496.732730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.732730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.389920 (E_RNA) where: Base-Base interactions energy: -377.082 where: short stacking energy: -130.776 Base-Backbone interact. energy: 0.125 local terms energy: -121.433213 where: bonds (distance) C4'-P energy: -14.423 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -38.716 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: 467 Temperature: 1.350000 Total energy: -462.973335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.973335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.577168 (E_RNA) where: Base-Base interactions energy: -342.202 where: short stacking energy: -123.000 Base-Backbone interact. energy: 1.197 local terms energy: -126.572270 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -19.861 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -37.429 Dist. restrs. and SS energy: 4.604 (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: 4 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -600.878112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.878112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.032984 (E_RNA) where: Base-Base interactions energy: -437.291 where: short stacking energy: -171.043 Base-Backbone interact. energy: -0.001 local terms energy: -163.741451 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -51.405 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -596.296262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.296262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.761373 (E_RNA) where: Base-Base interactions energy: -429.498 where: short stacking energy: -167.770 Base-Backbone interact. energy: -0.041 local terms energy: -167.222328 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -35.909 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -53.304 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: 3, replica: 1 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -584.835551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.835551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.246936 (E_RNA) where: Base-Base interactions energy: -424.104 where: short stacking energy: -161.577 Base-Backbone interact. energy: -0.001 local terms energy: -161.142665 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -50.686 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: 9 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -565.709671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.709671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.224237 (E_RNA) where: Base-Base interactions energy: -419.542 where: short stacking energy: -157.999 Base-Backbone interact. energy: -0.008 local terms energy: -146.674324 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -31.293 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -46.832 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -572.333562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.333562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.788845 (E_RNA) where: Base-Base interactions energy: -421.688 where: short stacking energy: -160.558 Base-Backbone interact. energy: -0.007 local terms energy: -155.205000 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -35.605 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -51.281 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.112 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -576.144120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.144120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.506448 (E_RNA) where: Base-Base interactions energy: -418.931 where: short stacking energy: -159.169 Base-Backbone interact. energy: -0.001 local terms energy: -157.574569 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -561.562472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.562472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.868565 (E_RNA) where: Base-Base interactions energy: -414.985 where: short stacking energy: -161.479 Base-Backbone interact. energy: -0.006 local terms energy: -146.877640 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -498.377844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.377844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.338940 (E_RNA) where: Base-Base interactions energy: -372.084 where: short stacking energy: -136.908 Base-Backbone interact. energy: -0.061 local terms energy: -132.335670 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -38.122 Dist. restrs. and SS energy: 2.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.142 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -505.858173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.858173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.353274 (E_RNA) where: Base-Base interactions energy: -370.938 where: short stacking energy: -136.311 Base-Backbone interact. energy: 1.219 local terms energy: -137.634041 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -38.808 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -477.808031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.808031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.703066 (E_RNA) where: Base-Base interactions energy: -358.598 where: short stacking energy: -131.022 Base-Backbone interact. energy: -0.492 local terms energy: -121.721065 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -7.530 tors. eta vs tors. theta energy: -37.549 Dist. restrs. and SS energy: 2.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -598.260440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.260440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.602621 (E_RNA) where: Base-Base interactions energy: -432.849 where: short stacking energy: -166.635 Base-Backbone interact. energy: -0.005 local terms energy: -165.748260 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -31.628 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -51.645 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -591.146303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.146303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.428241 (E_RNA) where: Base-Base interactions energy: -434.875 where: short stacking energy: -166.466 Base-Backbone interact. energy: -0.001 local terms energy: -156.552619 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -589.045797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.045797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.131365 (E_RNA) where: Base-Base interactions energy: -428.932 where: short stacking energy: -168.626 Base-Backbone interact. energy: -0.000 local terms energy: -160.506075 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -36.544 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -581.852712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.852712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.306578 (E_RNA) where: Base-Base interactions energy: -420.617 where: short stacking energy: -158.234 Base-Backbone interact. energy: -0.576 local terms energy: -162.443337 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -51.488 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.329 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -555.860634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.860634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.992021 (E_RNA) where: Base-Base interactions energy: -422.820 where: short stacking energy: -159.828 Base-Backbone interact. energy: -0.245 local terms energy: -132.926996 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -7.480 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -48.424 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: 2 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -555.998957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.998957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.348465 (E_RNA) where: Base-Base interactions energy: -411.955 where: short stacking energy: -163.258 Base-Backbone interact. energy: -0.003 local terms energy: -144.390610 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -50.749 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: 3 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -568.047806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.047806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.336799 (E_RNA) where: Base-Base interactions energy: -425.278 where: short stacking energy: -159.149 Base-Backbone interact. energy: -0.003 local terms energy: -143.055556 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -18.254 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -46.816 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: 8, replica: 6 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -519.110652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.110652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.075074 (E_RNA) where: Base-Base interactions energy: -379.132 where: short stacking energy: -142.133 Base-Backbone interact. energy: 1.318 local terms energy: -143.261360 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -39.365 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: 469 Temperature: 1.300000 Total energy: -488.837013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.837013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.276610 (E_RNA) where: Base-Base interactions energy: -362.315 where: short stacking energy: -132.815 Base-Backbone interact. energy: -0.455 local terms energy: -130.506300 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -35.345 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: 5 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -452.117972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.117972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.554130 (E_RNA) where: Base-Base interactions energy: -345.397 where: short stacking energy: -128.919 Base-Backbone interact. energy: -0.642 local terms energy: -107.515564 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -36.580 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -597.598487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.598487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.750035 (E_RNA) where: Base-Base interactions energy: -426.912 where: short stacking energy: -162.350 Base-Backbone interact. energy: -0.002 local terms energy: -170.836061 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -32.346 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -606.875249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.875249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.077069 (E_RNA) where: Base-Base interactions energy: -441.101 where: short stacking energy: -167.268 Base-Backbone interact. energy: -0.004 local terms energy: -165.971376 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -585.146602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.146602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.495594 (E_RNA) where: Base-Base interactions energy: -430.898 where: short stacking energy: -167.556 Base-Backbone interact. energy: -0.001 local terms energy: -154.845012 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -579.679620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.679620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.568817 (E_RNA) where: Base-Base interactions energy: -421.841 where: short stacking energy: -170.272 Base-Backbone interact. energy: -0.001 local terms energy: -159.278455 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -36.090 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -46.168 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -570.520525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.520525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.994748 (E_RNA) where: Base-Base interactions energy: -416.206 where: short stacking energy: -160.946 Base-Backbone interact. energy: -0.007 local terms energy: -154.782369 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -51.042 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: 9 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -560.964200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.964200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.121574 (E_RNA) where: Base-Base interactions energy: -424.266 where: short stacking energy: -163.720 Base-Backbone interact. energy: -0.248 local terms energy: -136.608038 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -20.549 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -568.204416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.204416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.441694 (E_RNA) where: Base-Base interactions energy: -412.377 where: short stacking energy: -162.165 Base-Backbone interact. energy: -0.002 local terms energy: -156.062873 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -521.179202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.179202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.795971 (E_RNA) where: Base-Base interactions energy: -385.434 where: short stacking energy: -138.022 Base-Backbone interact. energy: 0.113 local terms energy: -136.474832 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -38.111 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -515.699740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.699740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.136534 (E_RNA) where: Base-Base interactions energy: -373.656 where: short stacking energy: -137.657 Base-Backbone interact. energy: -1.412 local terms energy: -144.069204 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -38.293 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: 10, replica: 5 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -441.398146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.398146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.517431 (E_RNA) where: Base-Base interactions energy: -325.953 where: short stacking energy: -121.451 Base-Backbone interact. energy: 1.115 local terms energy: -118.679697 where: bonds (distance) C4'-P energy: -11.326 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -22.366 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -37.966 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -599.127912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.127912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.178719 (E_RNA) where: Base-Base interactions energy: -437.423 where: short stacking energy: -169.575 Base-Backbone interact. energy: -0.000 local terms energy: -161.755380 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -48.654 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: 2, replica: 1 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -594.597979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.597979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.935608 (E_RNA) where: Base-Base interactions energy: -436.653 where: short stacking energy: -170.561 Base-Backbone interact. energy: -0.414 local terms energy: -157.868520 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -49.770 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: 3, replica: 7 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -584.371283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.371283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.750036 (E_RNA) where: Base-Base interactions energy: -425.783 where: short stacking energy: -163.094 Base-Backbone interact. energy: -0.001 local terms energy: -158.965716 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -577.814297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.814297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.443124 (E_RNA) where: Base-Base interactions energy: -432.784 where: short stacking energy: -166.051 Base-Backbone interact. energy: -0.002 local terms energy: -145.657204 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -574.003937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.003937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.535542 (E_RNA) where: Base-Base interactions energy: -418.117 where: short stacking energy: -167.670 Base-Backbone interact. energy: -0.290 local terms energy: -156.127930 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -557.469948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.469948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.629093 (E_RNA) where: Base-Base interactions energy: -414.097 where: short stacking energy: -153.398 Base-Backbone interact. energy: -0.010 local terms energy: -144.714663 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -47.527 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.192 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -561.571594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.571594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.954840 (E_RNA) where: Base-Base interactions energy: -412.949 where: short stacking energy: -157.308 Base-Backbone interact. energy: -0.001 local terms energy: -149.004673 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -47.605 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -497.204020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.204020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.799993 (E_RNA) where: Base-Base interactions energy: -364.776 where: short stacking energy: -133.594 Base-Backbone interact. energy: 0.749 local terms energy: -136.772715 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -35.426 Dist. restrs. and SS energy: 3.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -496.574363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.574363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.426870 (E_RNA) where: Base-Base interactions energy: -369.415 where: short stacking energy: -141.929 Base-Backbone interact. energy: 0.142 local terms energy: -134.153778 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -40.086 Dist. restrs. and SS energy: 6.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -484.539932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.539932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.767016 (E_RNA) where: Base-Base interactions energy: -353.795 where: short stacking energy: -130.747 Base-Backbone interact. energy: 2.109 local terms energy: -135.080790 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -40.550 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: 1, replica: 1 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -595.606487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.606487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.202513 (E_RNA) where: Base-Base interactions energy: -438.763 where: short stacking energy: -173.750 Base-Backbone interact. energy: -0.004 local terms energy: -157.435639 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -35.166 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -593.202788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.202788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.475099 (E_RNA) where: Base-Base interactions energy: -432.019 where: short stacking energy: -166.714 Base-Backbone interact. energy: -0.158 local terms energy: -161.298762 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -49.677 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: 7 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -593.916297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.916297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.134244 (E_RNA) where: Base-Base interactions energy: -429.420 where: short stacking energy: -161.313 Base-Backbone interact. energy: -0.004 local terms energy: -164.709777 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -28.478 tors. eta vs tors. theta energy: -51.835 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: 2 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -569.904463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.904463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.354568 (E_RNA) where: Base-Base interactions energy: -427.978 where: short stacking energy: -167.411 Base-Backbone interact. energy: -0.174 local terms energy: -142.203068 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -47.743 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -572.322199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.322199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.612174 (E_RNA) where: Base-Base interactions energy: -424.375 where: short stacking energy: -159.906 Base-Backbone interact. energy: -0.299 local terms energy: -148.537174 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -564.022808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.022808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.252181 (E_RNA) where: Base-Base interactions energy: -422.744 where: short stacking energy: -164.273 Base-Backbone interact. energy: -0.003 local terms energy: -142.179671 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -45.103 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -568.335662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.335662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.591110 (E_RNA) where: Base-Base interactions energy: -418.534 where: short stacking energy: -164.015 Base-Backbone interact. energy: -0.012 local terms energy: -150.045209 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -46.983 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: 8, replica: 10 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -495.756884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.756884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.701140 (E_RNA) where: Base-Base interactions energy: -374.615 where: short stacking energy: -143.734 Base-Backbone interact. energy: -0.156 local terms energy: -124.930188 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -35.938 Dist. restrs. and SS energy: 3.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -495.287722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.287722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.124549 (E_RNA) where: Base-Base interactions energy: -378.312 where: short stacking energy: -133.723 Base-Backbone interact. energy: -0.648 local terms energy: -119.164207 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -36.880 Dist. restrs. and SS energy: 2.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -482.306013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.306013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.801113 (E_RNA) where: Base-Base interactions energy: -343.999 where: short stacking energy: -124.183 Base-Backbone interact. energy: -0.568 local terms energy: -141.883392 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -43.439 Dist. restrs. and SS energy: 3.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -602.930438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.930438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.332307 (E_RNA) where: Base-Base interactions energy: -437.331 where: short stacking energy: -168.570 Base-Backbone interact. energy: -0.281 local terms energy: -165.720198 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -32.298 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -48.813 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: 2, replica: 7 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -589.074345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.074345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.363543 (E_RNA) where: Base-Base interactions energy: -439.040 where: short stacking energy: -168.749 Base-Backbone interact. energy: -0.063 local terms energy: -150.260370 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -48.826 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: 4 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -590.722090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.722090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.717044 (E_RNA) where: Base-Base interactions energy: -426.336 where: short stacking energy: -167.768 Base-Backbone interact. energy: -0.017 local terms energy: -165.363564 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -52.103 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -571.002962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.002962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.500276 (E_RNA) where: Base-Base interactions energy: -415.593 where: short stacking energy: -154.652 Base-Backbone interact. energy: -0.059 local terms energy: -155.848731 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -32.208 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -49.496 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: 5, replica: 2 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -579.064022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.064022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.419680 (E_RNA) where: Base-Base interactions energy: -420.607 where: short stacking energy: -160.548 Base-Backbone interact. energy: -0.013 local terms energy: -158.799080 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -564.974635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.974635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.309979 (E_RNA) where: Base-Base interactions energy: -413.509 where: short stacking energy: -158.114 Base-Backbone interact. energy: -0.005 local terms energy: -151.796131 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -45.956 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -560.291387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.291387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.358123 (E_RNA) where: Base-Base interactions energy: -410.033 where: short stacking energy: -162.521 Base-Backbone interact. energy: -0.159 local terms energy: -151.166267 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -50.981 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -493.462949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.462949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.094369 (E_RNA) where: Base-Base interactions energy: -368.215 where: short stacking energy: -130.774 Base-Backbone interact. energy: -0.426 local terms energy: -128.452947 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -38.962 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: 9, replica: 6 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -501.211511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.211511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.919608 (E_RNA) where: Base-Base interactions energy: -378.150 where: short stacking energy: -140.776 Base-Backbone interact. energy: 1.023 local terms energy: -131.685127 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -38.614 Dist. restrs. and SS energy: 5.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.892 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -452.650372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.650372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.183464 (E_RNA) where: Base-Base interactions energy: -341.303 where: short stacking energy: -119.333 Base-Backbone interact. energy: 0.043 local terms energy: -113.923429 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -19.218 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -36.800 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -601.213023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.213023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.331277 (E_RNA) where: Base-Base interactions energy: -434.593 where: short stacking energy: -165.467 Base-Backbone interact. energy: -0.001 local terms energy: -166.874545 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -52.021 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -595.015482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.015482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.304719 (E_RNA) where: Base-Base interactions energy: -440.192 where: short stacking energy: -171.673 Base-Backbone interact. energy: -0.001 local terms energy: -155.111422 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -51.507 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: 9 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -567.214251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.214251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.932028 (E_RNA) where: Base-Base interactions energy: -416.408 where: short stacking energy: -158.673 Base-Backbone interact. energy: -0.030 local terms energy: -152.036243 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -47.521 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -575.886128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.886128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.156965 (E_RNA) where: Base-Base interactions energy: -424.806 where: short stacking energy: -166.958 Base-Backbone interact. energy: -0.002 local terms energy: -151.348990 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -49.290 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: 8 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -566.039007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.039007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.553884 (E_RNA) where: Base-Base interactions energy: -420.438 where: short stacking energy: -155.709 Base-Backbone interact. energy: -0.004 local terms energy: -146.112442 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -50.951 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -570.562194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.562194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.238771 (E_RNA) where: Base-Base interactions energy: -417.014 where: short stacking energy: -165.206 Base-Backbone interact. energy: -0.217 local terms energy: -154.007702 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -51.308 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: 7, replica: 3 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -564.353634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.353634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.968702 (E_RNA) where: Base-Base interactions energy: -411.394 where: short stacking energy: -155.449 Base-Backbone interact. energy: -0.002 local terms energy: -153.572851 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -32.621 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -493.472224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.472224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.092977 (E_RNA) where: Base-Base interactions energy: -374.031 where: short stacking energy: -137.652 Base-Backbone interact. energy: 1.940 local terms energy: -123.142455 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -37.611 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -480.136474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.136474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.902906 (E_RNA) where: Base-Base interactions energy: -367.825 where: short stacking energy: -134.682 Base-Backbone interact. energy: 0.398 local terms energy: -115.476152 where: bonds (distance) C4'-P energy: -9.472 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -34.943 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -479.320339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.320339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.979298 (E_RNA) where: Base-Base interactions energy: -371.709 where: short stacking energy: -135.906 Base-Backbone interact. energy: 2.356 local terms energy: -115.010064 where: bonds (distance) C4'-P energy: -12.525 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -34.910 Dist. restrs. and SS energy: 3.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.384 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -599.560598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.560598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.770522 (E_RNA) where: Base-Base interactions energy: -436.457 where: short stacking energy: -168.132 Base-Backbone interact. energy: -0.045 local terms energy: -163.268430 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -33.628 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -591.602799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.602799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.988488 (E_RNA) where: Base-Base interactions energy: -438.466 where: short stacking energy: -169.871 Base-Backbone interact. energy: -0.002 local terms energy: -153.519928 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -50.026 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: 9 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -575.224300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.224300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.604653 (E_RNA) where: Base-Base interactions energy: -426.120 where: short stacking energy: -162.522 Base-Backbone interact. energy: -0.003 local terms energy: -150.933698 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.452 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -569.955255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.955255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.499589 (E_RNA) where: Base-Base interactions energy: -423.701 where: short stacking energy: -164.897 Base-Backbone interact. energy: -0.043 local terms energy: -146.967621 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -571.445662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.445662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.661297 (E_RNA) where: Base-Base interactions energy: -418.907 where: short stacking energy: -164.211 Base-Backbone interact. energy: -0.240 local terms energy: -152.513337 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -570.063527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.063527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.508313 (E_RNA) where: Base-Base interactions energy: -419.546 where: short stacking energy: -164.146 Base-Backbone interact. energy: -0.003 local terms energy: -150.959454 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -51.219 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: 2 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -567.047621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.047621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.951004 (E_RNA) where: Base-Base interactions energy: -413.818 where: short stacking energy: -160.472 Base-Backbone interact. energy: -0.002 local terms energy: -154.238365 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.903 (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: 10 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -490.444862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.444862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.778073 (E_RNA) where: Base-Base interactions energy: -372.382 where: short stacking energy: -130.416 Base-Backbone interact. energy: -0.190 local terms energy: -122.205921 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -10.010 tors. eta vs tors. theta energy: -31.728 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: 9, replica: 5 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -487.471305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.471305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.069396 (E_RNA) where: Base-Base interactions energy: -369.451 where: short stacking energy: -135.271 Base-Backbone interact. energy: -0.935 local terms energy: -121.683260 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -13.596 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -36.494 Dist. restrs. and SS energy: 4.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -492.619721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.619721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.194043 (E_RNA) where: Base-Base interactions energy: -368.243 where: short stacking energy: -132.086 Base-Backbone interact. energy: -0.462 local terms energy: -126.489174 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -17.180 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -35.553 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -595.932012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.932012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.264785 (E_RNA) where: Base-Base interactions energy: -437.736 where: short stacking energy: -168.362 Base-Backbone interact. energy: -0.041 local terms energy: -159.559428 where: bonds (distance) C4'-P energy: -29.892 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.072 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -592.037101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.037101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.246481 (E_RNA) where: Base-Base interactions energy: -439.653 where: short stacking energy: -167.610 Base-Backbone interact. energy: -0.022 local terms energy: -152.571121 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -27.152 tors. eta vs tors. theta energy: -49.162 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: 8 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -582.504382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.504382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.122383 (E_RNA) where: Base-Base interactions energy: -421.293 where: short stacking energy: -159.433 Base-Backbone interact. energy: -0.005 local terms energy: -161.823992 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -49.356 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: 4, replica: 9 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -568.195353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.195353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.643218 (E_RNA) where: Base-Base interactions energy: -417.610 where: short stacking energy: -160.522 Base-Backbone interact. energy: -0.001 local terms energy: -151.032991 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -34.728 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -45.755 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: 4 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -568.223591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.223591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.653225 (E_RNA) where: Base-Base interactions energy: -420.100 where: short stacking energy: -158.241 Base-Backbone interact. energy: -0.007 local terms energy: -149.547174 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -568.310057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.310057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.505308 (E_RNA) where: Base-Base interactions energy: -428.371 where: short stacking energy: -165.465 Base-Backbone interact. energy: -0.211 local terms energy: -139.923347 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -563.116815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.116815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.338631 (E_RNA) where: Base-Base interactions energy: -414.673 where: short stacking energy: -165.978 Base-Backbone interact. energy: -0.007 local terms energy: -148.964350 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -49.982 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -488.665360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.665360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.771496 (E_RNA) where: Base-Base interactions energy: -362.285 where: short stacking energy: -135.698 Base-Backbone interact. energy: -1.011 local terms energy: -132.476335 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -40.812 Dist. restrs. and SS energy: 7.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -491.406740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.406740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.818084 (E_RNA) where: Base-Base interactions energy: -360.250 where: short stacking energy: -132.786 Base-Backbone interact. energy: -0.074 local terms energy: -133.525862 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -37.857 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.032 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -480.224865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.224865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.855743 (E_RNA) where: Base-Base interactions energy: -353.034 where: short stacking energy: -126.911 Base-Backbone interact. energy: -0.260 local terms energy: -129.561435 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -39.659 Dist. restrs. and SS energy: 2.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -603.245979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.245979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.610493 (E_RNA) where: Base-Base interactions energy: -438.811 where: short stacking energy: -166.081 Base-Backbone interact. energy: -0.001 local terms energy: -164.852287 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -27.125 tors. eta vs tors. theta energy: -50.768 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -593.105725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.105725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.375220 (E_RNA) where: Base-Base interactions energy: -432.529 where: short stacking energy: -170.724 Base-Backbone interact. energy: -0.006 local terms energy: -160.840394 where: bonds (distance) C4'-P energy: -31.042 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -52.272 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -584.906953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.906953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.014686 (E_RNA) where: Base-Base interactions energy: -422.946 where: short stacking energy: -160.827 Base-Backbone interact. energy: -0.001 local terms energy: -162.067347 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -51.504 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -586.035084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.035084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.453081 (E_RNA) where: Base-Base interactions energy: -434.657 where: short stacking energy: -168.083 Base-Backbone interact. energy: -0.576 local terms energy: -151.220169 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -49.860 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: 9 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -566.208748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.208748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.994021 (E_RNA) where: Base-Base interactions energy: -405.500 where: short stacking energy: -156.723 Base-Backbone interact. energy: -0.015 local terms energy: -161.478329 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -46.799 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -564.479251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.479251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.820392 (E_RNA) where: Base-Base interactions energy: -408.615 where: short stacking energy: -158.206 Base-Backbone interact. energy: -0.579 local terms energy: -155.626347 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -50.269 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: 7, replica: 3 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -560.762692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.762692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.090982 (E_RNA) where: Base-Base interactions energy: -407.567 where: short stacking energy: -159.285 Base-Backbone interact. energy: -0.156 local terms energy: -153.368146 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -485.774967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.774967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.379288 (E_RNA) where: Base-Base interactions energy: -365.329 where: short stacking energy: -135.149 Base-Backbone interact. energy: -0.491 local terms energy: -125.559254 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -21.888 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -37.522 Dist. restrs. and SS energy: 5.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -488.629153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.629153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.706142 (E_RNA) where: Base-Base interactions energy: -374.047 where: short stacking energy: -143.306 Base-Backbone interact. energy: -0.350 local terms energy: -118.309728 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -13.909 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -36.328 Dist. restrs. and SS energy: 4.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -479.392783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.392783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.666563 (E_RNA) where: Base-Base interactions energy: -363.038 where: short stacking energy: -134.571 Base-Backbone interact. energy: 1.031 local terms energy: -118.659275 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -21.713 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -38.329 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: 1, replica: 7 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -593.248267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.248267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.690858 (E_RNA) where: Base-Base interactions energy: -428.695 where: short stacking energy: -168.583 Base-Backbone interact. energy: -0.165 local terms energy: -164.830244 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -51.715 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: 2, replica: 1 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -593.657728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.657728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.250874 (E_RNA) where: Base-Base interactions energy: -435.340 where: short stacking energy: -170.535 Base-Backbone interact. energy: -0.002 local terms energy: -158.908635 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -50.434 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: 3, replica: 4 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -583.546340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.546340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.264819 (E_RNA) where: Base-Base interactions energy: -425.023 where: short stacking energy: -160.052 Base-Backbone interact. energy: -0.001 local terms energy: -159.240894 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -49.067 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: 4, replica: 8 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -577.625889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.625889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.427683 (E_RNA) where: Base-Base interactions energy: -418.245 where: short stacking energy: -156.519 Base-Backbone interact. energy: -0.001 local terms energy: -160.181953 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -48.876 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: 5, replica: 9 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -570.697295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.697295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.128606 (E_RNA) where: Base-Base interactions energy: -418.269 where: short stacking energy: -167.317 Base-Backbone interact. energy: -0.001 local terms energy: -154.764874 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -49.044 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.906 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -566.869521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.869521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.301542 (E_RNA) where: Base-Base interactions energy: -414.498 where: short stacking energy: -163.175 Base-Backbone interact. energy: -0.046 local terms energy: -152.757209 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -51.204 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -562.851965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.851965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.195504 (E_RNA) where: Base-Base interactions energy: -415.943 where: short stacking energy: -161.743 Base-Backbone interact. energy: -0.003 local terms energy: -147.249651 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -47.335 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: 8, replica: 6 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -524.365670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.365670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.648517 (E_RNA) where: Base-Base interactions energy: -396.239 where: short stacking energy: -146.947 Base-Backbone interact. energy: -1.614 local terms energy: -126.795752 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -37.492 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: 9, replica: 5 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -462.284413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.284413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.349105 (E_RNA) where: Base-Base interactions energy: -339.465 where: short stacking energy: -126.057 Base-Backbone interact. energy: 0.317 local terms energy: -125.200855 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -31.795 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: 10, replica: 10 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -486.434104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.434104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.152676 (E_RNA) where: Base-Base interactions energy: -361.251 where: short stacking energy: -130.773 Base-Backbone interact. energy: -0.540 local terms energy: -126.361000 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -36.852 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -594.832159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.832159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.069980 (E_RNA) where: Base-Base interactions energy: -434.663 where: short stacking energy: -168.158 Base-Backbone interact. energy: -0.005 local terms energy: -160.402379 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -594.126282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.126282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.924056 (E_RNA) where: Base-Base interactions energy: -429.437 where: short stacking energy: -164.630 Base-Backbone interact. energy: -0.043 local terms energy: -166.419881 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -51.421 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -591.240811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.240811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.726912 (E_RNA) where: Base-Base interactions energy: -425.759 where: short stacking energy: -170.252 Base-Backbone interact. energy: -0.001 local terms energy: -165.966946 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -27.683 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -572.060035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.060035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.047273 (E_RNA) where: Base-Base interactions energy: -417.890 where: short stacking energy: -162.342 Base-Backbone interact. energy: -0.588 local terms energy: -156.311371 where: bonds (distance) C4'-P energy: -28.427 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.742 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -584.438679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.438679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.647790 (E_RNA) where: Base-Base interactions energy: -424.339 where: short stacking energy: -162.819 Base-Backbone interact. energy: -0.201 local terms energy: -161.287796 where: bonds (distance) C4'-P energy: -32.813 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.180 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -569.808720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.808720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.026614 (E_RNA) where: Base-Base interactions energy: -414.740 where: short stacking energy: -159.024 Base-Backbone interact. energy: -0.004 local terms energy: -155.282632 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -560.307929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.307929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.921008 (E_RNA) where: Base-Base interactions energy: -417.985 where: short stacking energy: -163.294 Base-Backbone interact. energy: -0.160 local terms energy: -142.776296 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -18.771 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -49.839 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: 5 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -485.045451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.045451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.795198 (E_RNA) where: Base-Base interactions energy: -365.730 where: short stacking energy: -131.645 Base-Backbone interact. energy: 1.037 local terms energy: -121.102255 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -19.219 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -37.124 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -497.051356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.051356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.500300 (E_RNA) where: Base-Base interactions energy: -376.463 where: short stacking energy: -136.188 Base-Backbone interact. energy: -0.924 local terms energy: -125.112791 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -40.776 Dist. restrs. and SS energy: 5.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -486.849795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.849795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.860150 (E_RNA) where: Base-Base interactions energy: -377.194 where: short stacking energy: -140.644 Base-Backbone interact. energy: -0.097 local terms energy: -111.569452 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -20.554 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -37.913 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -601.709398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.709398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.950280 (E_RNA) where: Base-Base interactions energy: -441.307 where: short stacking energy: -175.117 Base-Backbone interact. energy: -0.000 local terms energy: -161.141393 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -50.873 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -598.165174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.165174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.666105 (E_RNA) where: Base-Base interactions energy: -430.801 where: short stacking energy: -165.786 Base-Backbone interact. energy: -0.004 local terms energy: -167.860937 where: bonds (distance) C4'-P energy: -32.308 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -50.333 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: 3, replica: 9 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -578.547445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.547445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.837434 (E_RNA) where: Base-Base interactions energy: -419.102 where: short stacking energy: -161.566 Base-Backbone interact. energy: -0.001 local terms energy: -160.420658 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -31.755 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -574.902608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.902608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.608836 (E_RNA) where: Base-Base interactions energy: -424.933 where: short stacking energy: -168.412 Base-Backbone interact. energy: -0.002 local terms energy: -150.673987 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -47.859 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: 5, replica: 8 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -577.822988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.822988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.403736 (E_RNA) where: Base-Base interactions energy: -426.138 where: short stacking energy: -161.349 Base-Backbone interact. energy: 1.032 local terms energy: -153.298069 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -47.289 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -572.420594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.420594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.778496 (E_RNA) where: Base-Base interactions energy: -425.771 where: short stacking energy: -162.599 Base-Backbone interact. energy: 0.841 local terms energy: -147.847645 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -48.275 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -543.146550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.146550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.804254 (E_RNA) where: Base-Base interactions energy: -396.531 where: short stacking energy: -156.230 Base-Backbone interact. energy: -0.575 local terms energy: -146.697385 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -47.884 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: 8, replica: 5 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -504.605871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.605871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.056924 (E_RNA) where: Base-Base interactions energy: -382.456 where: short stacking energy: -135.226 Base-Backbone interact. energy: -1.439 local terms energy: -126.727638 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -18.204 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -39.550 Dist. restrs. and SS energy: 4.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.565 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -489.210770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.210770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.890137 (E_RNA) where: Base-Base interactions energy: -369.759 where: short stacking energy: -132.409 Base-Backbone interact. energy: 2.409 local terms energy: -122.539874 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -13.692 tors. eta vs tors. theta energy: -34.618 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: 10, replica: 6 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -488.523389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.523389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.563303 (E_RNA) where: Base-Base interactions energy: -363.080 where: short stacking energy: -128.643 Base-Backbone interact. energy: -0.508 local terms energy: -128.671669 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -35.429 Dist. restrs. and SS energy: 3.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -602.137037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.137037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.311910 (E_RNA) where: Base-Base interactions energy: -438.130 where: short stacking energy: -165.157 Base-Backbone interact. energy: -0.157 local terms energy: -165.204151 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -51.918 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.179 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -596.242192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.242192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.522688 (E_RNA) where: Base-Base interactions energy: -434.675 where: short stacking energy: -169.253 Base-Backbone interact. energy: -0.002 local terms energy: -161.845405 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -583.890578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.890578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.378898 (E_RNA) where: Base-Base interactions energy: -426.102 where: short stacking energy: -162.535 Base-Backbone interact. energy: -0.001 local terms energy: -158.288901 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -575.422210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.422210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.009086 (E_RNA) where: Base-Base interactions energy: -414.873 where: short stacking energy: -163.486 Base-Backbone interact. energy: -0.002 local terms energy: -161.134186 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -50.993 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: 4 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -571.276792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.276792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.589685 (E_RNA) where: Base-Base interactions energy: -418.683 where: short stacking energy: -161.925 Base-Backbone interact. energy: -0.003 local terms energy: -152.903805 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -49.107 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: 2 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -560.033852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.033852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.297041 (E_RNA) where: Base-Base interactions energy: -406.917 where: short stacking energy: -158.773 Base-Backbone interact. energy: -0.030 local terms energy: -153.350012 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -46.123 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: 7, replica: 3 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -536.694495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.694495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.789931 (E_RNA) where: Base-Base interactions energy: -406.135 where: short stacking energy: -157.668 Base-Backbone interact. energy: -0.009 local terms energy: -130.645046 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -48.802 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -484.230871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.230871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.197342 (E_RNA) where: Base-Base interactions energy: -380.103 where: short stacking energy: -140.216 Base-Backbone interact. energy: -0.764 local terms energy: -107.692874 where: bonds (distance) C4'-P energy: -11.323 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -18.037 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -35.158 Dist. restrs. and SS energy: 3.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -481.522907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.522907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.102827 (E_RNA) where: Base-Base interactions energy: -346.916 where: short stacking energy: -131.347 Base-Backbone interact. energy: -1.421 local terms energy: -135.766306 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -33.397 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -474.902263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.902263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.593727 (E_RNA) where: Base-Base interactions energy: -359.508 where: short stacking energy: -134.967 Base-Backbone interact. energy: 0.769 local terms energy: -119.114093 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -38.434 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -607.374519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.374519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.442004 (E_RNA) where: Base-Base interactions energy: -444.557 where: short stacking energy: -171.030 Base-Backbone interact. energy: -0.003 local terms energy: -162.882050 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -50.920 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: 1 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -594.035782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.035782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.385723 (E_RNA) where: Base-Base interactions energy: -431.897 where: short stacking energy: -166.389 Base-Backbone interact. energy: -0.003 local terms energy: -165.349883 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -48.826 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.864 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -582.101487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.101487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.326618 (E_RNA) where: Base-Base interactions energy: -425.544 where: short stacking energy: -169.575 Base-Backbone interact. energy: -0.001 local terms energy: -156.781123 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -51.760 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -573.881724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.881724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.586138 (E_RNA) where: Base-Base interactions energy: -426.986 where: short stacking energy: -164.432 Base-Backbone interact. energy: -0.001 local terms energy: -147.599930 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -565.775266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.775266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.726155 (E_RNA) where: Base-Base interactions energy: -412.606 where: short stacking energy: -161.140 Base-Backbone interact. energy: -0.002 local terms energy: -154.118177 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -558.524290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.524290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.716925 (E_RNA) where: Base-Base interactions energy: -406.479 where: short stacking energy: -153.295 Base-Backbone interact. energy: -0.156 local terms energy: -152.081571 where: bonds (distance) C4'-P energy: -24.999 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -47.498 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: 5 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -504.828379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.828379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.673747 (E_RNA) where: Base-Base interactions energy: -375.405 where: short stacking energy: -141.408 Base-Backbone interact. energy: 0.188 local terms energy: -136.646460 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -36.760 Dist. restrs. and SS energy: 6.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -545.966242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.966242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.524238 (E_RNA) where: Base-Base interactions energy: -413.949 where: short stacking energy: -157.357 Base-Backbone interact. energy: -0.098 local terms energy: -132.477654 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -46.976 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -477.189268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.189268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.786332 (E_RNA) where: Base-Base interactions energy: -356.264 where: short stacking energy: -138.358 Base-Backbone interact. energy: 1.552 local terms energy: -125.074412 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -36.897 Dist. restrs. and SS energy: 2.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -463.827623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.827623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.833300 (E_RNA) where: Base-Base interactions energy: -347.624 where: short stacking energy: -122.648 Base-Backbone interact. energy: -0.901 local terms energy: -119.308621 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -14.339 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -34.968 Dist. restrs. and SS energy: 4.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -596.017446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.017446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.076197 (E_RNA) where: Base-Base interactions energy: -437.281 where: short stacking energy: -167.208 Base-Backbone interact. energy: -0.001 local terms energy: -158.794390 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -591.662368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.662368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.741159 (E_RNA) where: Base-Base interactions energy: -432.040 where: short stacking energy: -161.033 Base-Backbone interact. energy: -0.001 local terms energy: -160.353015 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -586.975729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.975729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.206325 (E_RNA) where: Base-Base interactions energy: -432.223 where: short stacking energy: -164.018 Base-Backbone interact. energy: -0.000 local terms energy: -155.004176 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -575.068979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.068979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.905322 (E_RNA) where: Base-Base interactions energy: -424.028 where: short stacking energy: -160.479 Base-Backbone interact. energy: -0.003 local terms energy: -151.873595 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -49.462 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: 5, replica: 9 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -584.337468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.337468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.565299 (E_RNA) where: Base-Base interactions energy: -431.773 where: short stacking energy: -165.665 Base-Backbone interact. energy: -0.281 local terms energy: -152.510845 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -558.604112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.604112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.020169 (E_RNA) where: Base-Base interactions energy: -414.289 where: short stacking energy: -158.121 Base-Backbone interact. energy: -0.003 local terms energy: -144.728018 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -49.793 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: 7, replica: 5 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -512.346337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.346337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.639658 (E_RNA) where: Base-Base interactions energy: -385.448 where: short stacking energy: -147.050 Base-Backbone interact. energy: 1.033 local terms energy: -132.878820 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -39.989 Dist. restrs. and SS energy: 3.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.654 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -515.359736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.359736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.736382 (E_RNA) where: Base-Base interactions energy: -383.508 where: short stacking energy: -136.374 Base-Backbone interact. energy: -0.014 local terms energy: -132.214182 where: bonds (distance) C4'-P energy: -15.755 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -44.168 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: 9, replica: 6 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -481.942217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.942217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.337665 (E_RNA) where: Base-Base interactions energy: -360.767 where: short stacking energy: -131.120 Base-Backbone interact. energy: 1.094 local terms energy: -128.307009 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -33.691 flat angles C4'-P-C4' energy: -19.952 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -34.569 Dist. restrs. and SS energy: 5.395 (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: 10 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -477.809308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.809308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.662883 (E_RNA) where: Base-Base interactions energy: -376.939 where: short stacking energy: -134.162 Base-Backbone interact. energy: -0.544 local terms energy: -103.179176 where: bonds (distance) C4'-P energy: -16.564 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -21.659 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -33.203 Dist. restrs. and SS energy: 2.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -599.056647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.056647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.149599 (E_RNA) where: Base-Base interactions energy: -434.847 where: short stacking energy: -168.365 Base-Backbone interact. energy: -0.002 local terms energy: -164.567501 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -593.981130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.981130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.106057 (E_RNA) where: Base-Base interactions energy: -431.995 where: short stacking energy: -167.315 Base-Backbone interact. energy: -0.055 local terms energy: -162.056077 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -52.545 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: 4 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -573.598360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.598360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.891839 (E_RNA) where: Base-Base interactions energy: -422.187 where: short stacking energy: -161.274 Base-Backbone interact. energy: -0.129 local terms energy: -151.575811 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -50.606 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: 8 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -582.092007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.092007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.526025 (E_RNA) where: Base-Base interactions energy: -422.114 where: short stacking energy: -165.955 Base-Backbone interact. energy: -0.000 local terms energy: -160.412178 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -574.905449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.905449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.036511 (E_RNA) where: Base-Base interactions energy: -431.860 where: short stacking energy: -165.395 Base-Backbone interact. energy: -0.002 local terms energy: -143.174278 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -47.758 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -563.787580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.787580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.249278 (E_RNA) where: Base-Base interactions energy: -419.566 where: short stacking energy: -158.818 Base-Backbone interact. energy: -0.003 local terms energy: -144.680635 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -49.172 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: 3 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -532.613591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.613591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.311097 (E_RNA) where: Base-Base interactions energy: -401.824 where: short stacking energy: -149.642 Base-Backbone interact. energy: -0.003 local terms energy: -135.000179 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -45.822 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.516 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -496.204343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.204343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.293451 (E_RNA) where: Base-Base interactions energy: -366.397 where: short stacking energy: -132.335 Base-Backbone interact. energy: 0.242 local terms energy: -135.209955 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -40.482 Dist. restrs. and SS energy: 3.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.071 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -490.336573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.336573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.602297 (E_RNA) where: Base-Base interactions energy: -362.580 where: short stacking energy: -123.613 Base-Backbone interact. energy: -0.029 local terms energy: -129.992468 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -37.077 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -461.448251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.448251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.106783 (E_RNA) where: Base-Base interactions energy: -339.060 where: short stacking energy: -126.115 Base-Backbone interact. energy: -0.153 local terms energy: -130.219799 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -37.525 Dist. restrs. and SS energy: 5.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.325 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -603.380521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.380521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.617296 (E_RNA) where: Base-Base interactions energy: -436.303 where: short stacking energy: -164.004 Base-Backbone interact. energy: -0.000 local terms energy: -167.314228 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -51.233 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -595.261508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.261508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.604218 (E_RNA) where: Base-Base interactions energy: -431.473 where: short stacking energy: -169.395 Base-Backbone interact. energy: -0.009 local terms energy: -164.121780 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -33.776 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -52.286 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: 485 Temperature: 1.000000 Total energy: -589.491182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.491182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.549840 (E_RNA) where: Base-Base interactions energy: -429.784 where: short stacking energy: -166.896 Base-Backbone interact. energy: -0.000 local terms energy: -159.765079 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -52.527 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -578.532223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.532223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.016049 (E_RNA) where: Base-Base interactions energy: -428.349 where: short stacking energy: -166.540 Base-Backbone interact. energy: -0.003 local terms energy: -151.624620 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -564.810479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.810479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.254781 (E_RNA) where: Base-Base interactions energy: -416.136 where: short stacking energy: -160.063 Base-Backbone interact. energy: -0.002 local terms energy: -149.116690 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -49.892 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: 9 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -563.841752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.841752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.196877 (E_RNA) where: Base-Base interactions energy: -420.287 where: short stacking energy: -162.851 Base-Backbone interact. energy: -0.002 local terms energy: -143.908357 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -47.813 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: 3 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -540.732545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.732545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.987373 (E_RNA) where: Base-Base interactions energy: -397.529 where: short stacking energy: -154.120 Base-Backbone interact. energy: -0.001 local terms energy: -144.457479 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -46.965 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -486.638580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.638580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.720951 (E_RNA) where: Base-Base interactions energy: -360.346 where: short stacking energy: -138.707 Base-Backbone interact. energy: 0.130 local terms energy: -130.505231 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -38.843 Dist. restrs. and SS energy: 4.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -498.240097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.240097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.383411 (E_RNA) where: Base-Base interactions energy: -373.333 where: short stacking energy: -135.490 Base-Backbone interact. energy: 1.808 local terms energy: -128.116481 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -40.119 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -453.252751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.252751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.497787 (E_RNA) where: Base-Base interactions energy: -337.588 where: short stacking energy: -126.639 Base-Backbone interact. energy: -0.309 local terms energy: -117.700762 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -34.840 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -601.798801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.798801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.047118 (E_RNA) where: Base-Base interactions energy: -433.772 where: short stacking energy: -170.465 Base-Backbone interact. energy: -0.001 local terms energy: -168.274222 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -27.103 tors. eta vs tors. theta energy: -50.936 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -591.530585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.530585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.982901 (E_RNA) where: Base-Base interactions energy: -429.916 where: short stacking energy: -166.720 Base-Backbone interact. energy: -0.004 local terms energy: -162.062782 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -51.519 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -587.348403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.348403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.950726 (E_RNA) where: Base-Base interactions energy: -428.272 where: short stacking energy: -170.682 Base-Backbone interact. energy: -0.001 local terms energy: -159.677994 where: bonds (distance) C4'-P energy: -33.756 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -51.327 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: 4, replica: 8 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -578.739375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.739375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.837051 (E_RNA) where: Base-Base interactions energy: -430.380 where: short stacking energy: -160.844 Base-Backbone interact. energy: -0.046 local terms energy: -148.411799 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -50.758 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: 9 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -574.132256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.132256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.520229 (E_RNA) where: Base-Base interactions energy: -423.318 where: short stacking energy: -162.873 Base-Backbone interact. energy: -0.002 local terms energy: -151.200814 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -572.467436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.467436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.000977 (E_RNA) where: Base-Base interactions energy: -417.510 where: short stacking energy: -160.112 Base-Backbone interact. energy: -0.001 local terms energy: -155.489826 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -557.334293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.334293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.505349 (E_RNA) where: Base-Base interactions energy: -408.055 where: short stacking energy: -158.047 Base-Backbone interact. energy: -0.129 local terms energy: -149.321551 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -498.195763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.195763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.811015 (E_RNA) where: Base-Base interactions energy: -376.968 where: short stacking energy: -136.818 Base-Backbone interact. energy: -0.211 local terms energy: -123.632349 where: bonds (distance) C4'-P energy: -13.225 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -38.222 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -487.945758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.945758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.635530 (E_RNA) where: Base-Base interactions energy: -376.479 where: short stacking energy: -132.963 Base-Backbone interact. energy: 1.389 local terms energy: -113.546048 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -18.271 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -36.575 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -481.991351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.991351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.372490 (E_RNA) where: Base-Base interactions energy: -369.505 where: short stacking energy: -127.852 Base-Backbone interact. energy: -1.925 local terms energy: -111.254007 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -21.550 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -35.331 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -598.147700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.147700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.403787 (E_RNA) where: Base-Base interactions energy: -442.446 where: short stacking energy: -169.243 Base-Backbone interact. energy: -0.321 local terms energy: -156.304789 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -589.013611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.013611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.266694 (E_RNA) where: Base-Base interactions energy: -427.878 where: short stacking energy: -165.855 Base-Backbone interact. energy: -0.008 local terms energy: -161.381106 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -48.733 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: 7 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -584.989368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.989368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.159570 (E_RNA) where: Base-Base interactions energy: -420.967 where: short stacking energy: -164.451 Base-Backbone interact. energy: -0.010 local terms energy: -164.182936 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -578.467317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.467317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.730156 (E_RNA) where: Base-Base interactions energy: -422.138 where: short stacking energy: -160.903 Base-Backbone interact. energy: -0.003 local terms energy: -156.589650 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -47.788 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: 8 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -567.631292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.631292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.230895 (E_RNA) where: Base-Base interactions energy: -420.103 where: short stacking energy: -157.247 Base-Backbone interact. energy: -0.166 local terms energy: -147.961265 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -49.699 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: 6, replica: 3 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -564.974498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.974498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.891456 (E_RNA) where: Base-Base interactions energy: -414.228 where: short stacking energy: -152.984 Base-Backbone interact. energy: -0.002 local terms energy: -152.968380 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.306 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -548.080120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.080120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.684382 (E_RNA) where: Base-Base interactions energy: -403.575 where: short stacking energy: -156.227 Base-Backbone interact. energy: 0.062 local terms energy: -145.171276 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -49.246 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: 6 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -501.099988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.099988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.920533 (E_RNA) where: Base-Base interactions energy: -368.201 where: short stacking energy: -132.989 Base-Backbone interact. energy: -0.325 local terms energy: -135.210401 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -41.879 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -498.885612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.885612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.543191 (E_RNA) where: Base-Base interactions energy: -364.602 where: short stacking energy: -130.255 Base-Backbone interact. energy: 1.200 local terms energy: -138.141627 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -39.280 Dist. restrs. and SS energy: 2.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -471.977566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.977566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.106397 (E_RNA) where: Base-Base interactions energy: -361.474 where: short stacking energy: -133.548 Base-Backbone interact. energy: -0.786 local terms energy: -112.801736 where: bonds (distance) C4'-P energy: -13.070 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -38.883 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -602.582182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.582182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.899448 (E_RNA) where: Base-Base interactions energy: -436.000 where: short stacking energy: -164.042 Base-Backbone interact. energy: -0.004 local terms energy: -169.225719 where: bonds (distance) C4'-P energy: -29.491 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.330 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -587.519265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.519265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.664821 (E_RNA) where: Base-Base interactions energy: -433.175 where: short stacking energy: -161.960 Base-Backbone interact. energy: -0.001 local terms energy: -154.488851 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -51.403 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -588.248375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.248375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.776574 (E_RNA) where: Base-Base interactions energy: -422.330 where: short stacking energy: -166.613 Base-Backbone interact. energy: -0.001 local terms energy: -166.445184 where: bonds (distance) C4'-P energy: -29.230 bonds (distance) P-C4' energy: -32.330 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -50.172 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: 9 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -578.446623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.446623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.648068 (E_RNA) where: Base-Base interactions energy: -428.454 where: short stacking energy: -160.862 Base-Backbone interact. energy: -0.001 local terms energy: -150.786847 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -569.821189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.821189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.067601 (E_RNA) where: Base-Base interactions energy: -422.176 where: short stacking energy: -160.288 Base-Backbone interact. energy: -0.590 local terms energy: -147.301876 where: bonds (distance) C4'-P energy: -16.232 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -564.695373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.695373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.878776 (E_RNA) where: Base-Base interactions energy: -419.865 where: short stacking energy: -157.313 Base-Backbone interact. energy: -0.001 local terms energy: -145.485273 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -562.148973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.148973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.400400 (E_RNA) where: Base-Base interactions energy: -412.295 where: short stacking energy: -159.347 Base-Backbone interact. energy: -0.001 local terms energy: -150.104482 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -50.932 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: 6 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -496.159598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.159598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.428793 (E_RNA) where: Base-Base interactions energy: -373.013 where: short stacking energy: -139.316 Base-Backbone interact. energy: 4.827 local terms energy: -131.243170 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -37.964 Dist. restrs. and SS energy: 3.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -474.369673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.369673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.282613 (E_RNA) where: Base-Base interactions energy: -357.737 where: short stacking energy: -123.931 Base-Backbone interact. energy: -0.526 local terms energy: -117.980338 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -18.049 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -35.327 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.960 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -472.730427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.730427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.396312 (E_RNA) where: Base-Base interactions energy: -353.767 where: short stacking energy: -137.306 Base-Backbone interact. energy: 3.572 local terms energy: -127.200673 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -36.346 Dist. restrs. and SS energy: 4.666 (S_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: 489 Temperature: 0.900000 Total energy: -593.386017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.386017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.732617 (E_RNA) where: Base-Base interactions energy: -433.131 where: short stacking energy: -169.366 Base-Backbone interact. energy: -0.000 local terms energy: -162.788545 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -48.308 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.187 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -590.571091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.571091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.793299 (E_RNA) where: Base-Base interactions energy: -428.408 where: short stacking energy: -159.593 Base-Backbone interact. energy: -0.004 local terms energy: -162.381531 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -580.913577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.913577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.918533 (E_RNA) where: Base-Base interactions energy: -424.146 where: short stacking energy: -167.888 Base-Backbone interact. energy: -0.577 local terms energy: -157.195234 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -49.495 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: 4, replica: 9 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -584.070206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.070206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.303185 (E_RNA) where: Base-Base interactions energy: -424.030 where: short stacking energy: -165.057 Base-Backbone interact. energy: -0.409 local terms energy: -159.934012 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -51.038 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -572.536991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.536991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.907634 (E_RNA) where: Base-Base interactions energy: -416.105 where: short stacking energy: -163.198 Base-Backbone interact. energy: -0.402 local terms energy: -156.784893 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -33.792 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 0.371 (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: 3 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -571.586201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.586201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.717984 (E_RNA) where: Base-Base interactions energy: -419.570 where: short stacking energy: -162.675 Base-Backbone interact. energy: -0.084 local terms energy: -153.316624 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.252 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -557.214725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.214725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.491835 (E_RNA) where: Base-Base interactions energy: -418.244 where: short stacking energy: -158.098 Base-Backbone interact. energy: -0.004 local terms energy: -139.243806 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -47.133 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -501.178100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.178100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.142805 (E_RNA) where: Base-Base interactions energy: -381.240 where: short stacking energy: -142.429 Base-Backbone interact. energy: -0.248 local terms energy: -128.074583 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -14.841 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -40.934 Dist. restrs. and SS energy: 3.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.420 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -492.896384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.896384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.693382 (E_RNA) where: Base-Base interactions energy: -377.495 where: short stacking energy: -135.185 Base-Backbone interact. energy: 3.835 local terms energy: -123.353275 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -35.242 Dist. restrs. and SS energy: 3.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -491.039534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.039534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.859089 (E_RNA) where: Base-Base interactions energy: -377.418 where: short stacking energy: -140.481 Base-Backbone interact. energy: -1.451 local terms energy: -115.990121 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -14.371 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -37.156 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: 1, replica: 1 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -597.635619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.635619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.761986 (E_RNA) where: Base-Base interactions energy: -433.880 where: short stacking energy: -161.666 Base-Backbone interact. energy: -0.001 local terms energy: -163.881243 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -28.048 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -588.502116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.502116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.817551 (E_RNA) where: Base-Base interactions energy: -433.737 where: short stacking energy: -166.469 Base-Backbone interact. energy: -0.046 local terms energy: -155.034362 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -33.107 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -49.071 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: 4 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -585.317951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.317951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.569356 (E_RNA) where: Base-Base interactions energy: -434.537 where: short stacking energy: -171.216 Base-Backbone interact. energy: -0.005 local terms energy: -151.027593 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -18.631 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -574.683920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.683920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.497662 (E_RNA) where: Base-Base interactions energy: -422.329 where: short stacking energy: -160.268 Base-Backbone interact. energy: -0.002 local terms energy: -153.166190 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -50.467 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: 8 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -574.082811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.082811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.550361 (E_RNA) where: Base-Base interactions energy: -423.989 where: short stacking energy: -167.237 Base-Backbone interact. energy: -0.368 local terms energy: -150.193541 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -50.649 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -570.534087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.534087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.168652 (E_RNA) where: Base-Base interactions energy: -423.396 where: short stacking energy: -166.238 Base-Backbone interact. energy: -0.007 local terms energy: -147.765592 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -48.511 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: 7, replica: 2 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -557.602816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.602816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.084487 (E_RNA) where: Base-Base interactions energy: -408.612 where: short stacking energy: -156.290 Base-Backbone interact. energy: -0.158 local terms energy: -149.314669 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -51.201 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: 8, replica: 5 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -494.984838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.984838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.682125 (E_RNA) where: Base-Base interactions energy: -373.078 where: short stacking energy: -142.144 Base-Backbone interact. energy: 2.748 local terms energy: -129.469906 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -38.722 Dist. restrs. and SS energy: 2.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.118 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -496.894016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.894016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.808107 (E_RNA) where: Base-Base interactions energy: -382.608 where: short stacking energy: -137.312 Base-Backbone interact. energy: 5.158 local terms energy: -123.357959 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -37.419 Dist. restrs. and SS energy: 3.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -471.808323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.808323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.270560 (E_RNA) where: Base-Base interactions energy: -350.857 where: short stacking energy: -127.739 Base-Backbone interact. energy: -0.446 local terms energy: -127.338768 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -21.799 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -34.524 Dist. restrs. and SS energy: 5.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.371 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -603.714809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.714809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.962884 (E_RNA) where: Base-Base interactions energy: -436.896 where: short stacking energy: -172.185 Base-Backbone interact. energy: -0.239 local terms energy: -166.987647 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -36.617 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -588.070715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.070715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.133618 (E_RNA) where: Base-Base interactions energy: -436.051 where: short stacking energy: -168.579 Base-Backbone interact. energy: -0.158 local terms energy: -151.925192 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -50.794 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -592.134264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.134264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.518793 (E_RNA) where: Base-Base interactions energy: -431.783 where: short stacking energy: -164.951 Base-Backbone interact. energy: -0.123 local terms energy: -160.612862 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -580.066124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.066124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.165275 (E_RNA) where: Base-Base interactions energy: -427.291 where: short stacking energy: -165.053 Base-Backbone interact. energy: -0.123 local terms energy: -152.896011 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -567.895430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.895430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.063242 (E_RNA) where: Base-Base interactions energy: -421.342 where: short stacking energy: -161.896 Base-Backbone interact. energy: -0.122 local terms energy: -146.598811 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -48.011 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: 6, replica: 3 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -569.934354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.934354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.508830 (E_RNA) where: Base-Base interactions energy: -419.271 where: short stacking energy: -159.966 Base-Backbone interact. energy: -0.003 local terms energy: -151.235190 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -47.888 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: 7, replica: 2 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -563.457603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.457603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.915744 (E_RNA) where: Base-Base interactions energy: -417.017 where: short stacking energy: -151.896 Base-Backbone interact. energy: -0.001 local terms energy: -146.897741 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -49.382 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: 8, replica: 10 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -498.384111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.384111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.113684 (E_RNA) where: Base-Base interactions energy: -374.829 where: short stacking energy: -134.972 Base-Backbone interact. energy: -0.369 local terms energy: -128.915913 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -38.329 Dist. restrs. and SS energy: 5.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -504.963257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.963257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.306537 (E_RNA) where: Base-Base interactions energy: -384.270 where: short stacking energy: -141.375 Base-Backbone interact. energy: 0.643 local terms energy: -122.679222 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -24.768 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -37.456 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: 10, replica: 6 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -487.343921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.343921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.864508 (E_RNA) where: Base-Base interactions energy: -363.527 where: short stacking energy: -133.235 Base-Backbone interact. energy: -1.547 local terms energy: -126.547454 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -17.779 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -37.321 Dist. restrs. and SS energy: 3.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -604.675106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.675106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.983319 (E_RNA) where: Base-Base interactions energy: -445.019 where: short stacking energy: -175.102 Base-Backbone interact. energy: -0.001 local terms energy: -159.963622 where: bonds (distance) C4'-P energy: -32.109 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -593.198377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.198377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.529754 (E_RNA) where: Base-Base interactions energy: -434.474 where: short stacking energy: -166.068 Base-Backbone interact. energy: -0.001 local terms energy: -159.054752 where: bonds (distance) C4'-P energy: -29.251 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -48.929 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: 8 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -573.595386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.595386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.080411 (E_RNA) where: Base-Base interactions energy: -429.409 where: short stacking energy: -162.538 Base-Backbone interact. energy: -0.000 local terms energy: -145.054721 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -17.384 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -47.536 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -572.459268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.459268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.865592 (E_RNA) where: Base-Base interactions energy: -421.968 where: short stacking energy: -162.935 Base-Backbone interact. energy: -0.015 local terms energy: -150.883057 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -568.274690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.274690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.628641 (E_RNA) where: Base-Base interactions energy: -414.318 where: short stacking energy: -156.989 Base-Backbone interact. energy: -0.001 local terms energy: -154.308991 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -47.949 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: 3 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -569.844854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.844854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.845783 (E_RNA) where: Base-Base interactions energy: -427.260 where: short stacking energy: -161.037 Base-Backbone interact. energy: -0.001 local terms energy: -143.584753 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -566.029041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.029041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.197656 (E_RNA) where: Base-Base interactions energy: -409.924 where: short stacking energy: -161.414 Base-Backbone interact. energy: -0.414 local terms energy: -155.859829 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -492.197735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.197735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.111847 (E_RNA) where: Base-Base interactions energy: -362.191 where: short stacking energy: -132.880 Base-Backbone interact. energy: -0.292 local terms energy: -133.628598 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -35.984 Dist. restrs. and SS energy: 3.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -487.758700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.758700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.223490 (E_RNA) where: Base-Base interactions energy: -356.542 where: short stacking energy: -131.909 Base-Backbone interact. energy: 0.425 local terms energy: -134.106868 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -40.915 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -473.153574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.153574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.566670 (E_RNA) where: Base-Base interactions energy: -352.489 where: short stacking energy: -130.882 Base-Backbone interact. energy: -0.933 local terms energy: -122.144235 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -39.734 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: 1, replica: 1 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -600.382744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.382744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.736815 (E_RNA) where: Base-Base interactions energy: -436.664 where: short stacking energy: -169.565 Base-Backbone interact. energy: -0.008 local terms energy: -164.065283 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -49.596 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: 4 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -593.689325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.689325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.028691 (E_RNA) where: Base-Base interactions energy: -428.530 where: short stacking energy: -168.088 Base-Backbone interact. energy: -0.001 local terms energy: -165.497731 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -50.983 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: 8 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -587.851016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.851016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.386966 (E_RNA) where: Base-Base interactions energy: -424.897 where: short stacking energy: -166.359 Base-Backbone interact. energy: -0.000 local terms energy: -164.122195 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -32.403 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -47.107 Dist. restrs. and SS energy: 0.536 (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: 493 Temperature: 1.050000 Total energy: -580.570207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.570207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.262705 (E_RNA) where: Base-Base interactions energy: -425.093 where: short stacking energy: -166.166 Base-Backbone interact. energy: -0.578 local terms energy: -155.807829 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -564.254896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.254896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.844635 (E_RNA) where: Base-Base interactions energy: -414.606 where: short stacking energy: -158.720 Base-Backbone interact. energy: -0.008 local terms energy: -150.231573 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -48.551 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: 3 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -563.479032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.479032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.783590 (E_RNA) where: Base-Base interactions energy: -422.201 where: short stacking energy: -159.717 Base-Backbone interact. energy: -0.002 local terms energy: -141.817415 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -16.609 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -46.728 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -559.991451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.991451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.460491 (E_RNA) where: Base-Base interactions energy: -414.654 where: short stacking energy: -164.078 Base-Backbone interact. energy: -0.034 local terms energy: -145.772032 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -48.188 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -501.878230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.878230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.911526 (E_RNA) where: Base-Base interactions energy: -369.000 where: short stacking energy: -130.748 Base-Backbone interact. energy: -0.486 local terms energy: -136.426332 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -38.213 Dist. restrs. and SS energy: 4.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -473.769086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.769086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.498861 (E_RNA) where: Base-Base interactions energy: -346.791 where: short stacking energy: -115.315 Base-Backbone interact. energy: -0.150 local terms energy: -128.557198 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -32.455 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: 5 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -468.450324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.450324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.864893 (E_RNA) where: Base-Base interactions energy: -344.403 where: short stacking energy: -120.099 Base-Backbone interact. energy: 1.301 local terms energy: -128.763088 where: bonds (distance) C4'-P energy: -32.229 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -33.842 Dist. restrs. and SS energy: 3.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -598.537269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.537269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.986056 (E_RNA) where: Base-Base interactions energy: -432.459 where: short stacking energy: -171.116 Base-Backbone interact. energy: -0.006 local terms energy: -166.521305 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -32.118 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -50.482 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: 2, replica: 4 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -596.567246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.567246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.894339 (E_RNA) where: Base-Base interactions energy: -444.017 where: short stacking energy: -172.875 Base-Backbone interact. energy: -0.001 local terms energy: -152.876599 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -48.701 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: 9 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -584.610746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.610746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.941460 (E_RNA) where: Base-Base interactions energy: -425.211 where: short stacking energy: -166.005 Base-Backbone interact. energy: -0.003 local terms energy: -159.727950 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -49.238 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: 8 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -585.686663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.686663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.929611 (E_RNA) where: Base-Base interactions energy: -432.831 where: short stacking energy: -163.588 Base-Backbone interact. energy: -0.075 local terms energy: -153.468767 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -557.449752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.449752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.772630 (E_RNA) where: Base-Base interactions energy: -408.969 where: short stacking energy: -161.026 Base-Backbone interact. energy: -0.002 local terms energy: -148.801337 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -47.835 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -557.562332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.562332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.300396 (E_RNA) where: Base-Base interactions energy: -414.273 where: short stacking energy: -156.543 Base-Backbone interact. energy: -0.064 local terms energy: -143.963658 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -48.578 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: 2 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -559.278912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.278912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.798480 (E_RNA) where: Base-Base interactions energy: -404.591 where: short stacking energy: -157.121 Base-Backbone interact. energy: -0.001 local terms energy: -155.205925 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -47.853 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: 6 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -495.185845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.185845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.643145 (E_RNA) where: Base-Base interactions energy: -365.217 where: short stacking energy: -139.466 Base-Backbone interact. energy: 0.771 local terms energy: -135.197162 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -39.232 Dist. restrs. and SS energy: 4.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -483.439827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.439827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.075231 (E_RNA) where: Base-Base interactions energy: -369.540 where: short stacking energy: -134.240 Base-Backbone interact. energy: 0.017 local terms energy: -117.552803 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -37.796 Dist. restrs. and SS energy: 3.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -474.041562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.041562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.404928 (E_RNA) where: Base-Base interactions energy: -344.465 where: short stacking energy: -122.521 Base-Backbone interact. energy: -0.073 local terms energy: -136.867183 where: bonds (distance) C4'-P energy: -30.025 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -33.150 Dist. restrs. and SS energy: 7.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -599.917839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.917839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.178331 (E_RNA) where: Base-Base interactions energy: -433.797 where: short stacking energy: -168.863 Base-Backbone interact. energy: -0.001 local terms energy: -166.380607 where: bonds (distance) C4'-P energy: -31.757 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -52.067 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: 9 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -588.546069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.546069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.691916 (E_RNA) where: Base-Base interactions energy: -438.202 where: short stacking energy: -168.518 Base-Backbone interact. energy: -0.001 local terms energy: -150.488475 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -588.767519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.767519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.173116 (E_RNA) where: Base-Base interactions energy: -422.361 where: short stacking energy: -162.385 Base-Backbone interact. energy: -0.576 local terms energy: -166.236185 where: bonds (distance) C4'-P energy: -30.919 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -49.695 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: 3 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -563.659304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.659304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.154751 (E_RNA) where: Base-Base interactions energy: -422.614 where: short stacking energy: -161.145 Base-Backbone interact. energy: -0.002 local terms energy: -141.539324 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -47.699 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -569.609495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.609495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.461550 (E_RNA) where: Base-Base interactions energy: -417.753 where: short stacking energy: -160.554 Base-Backbone interact. energy: -0.413 local terms energy: -152.295648 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -571.640469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.640469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.281019 (E_RNA) where: Base-Base interactions energy: -419.786 where: short stacking energy: -165.568 Base-Backbone interact. energy: -0.041 local terms energy: -152.454281 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -51.329 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: 2 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -553.610264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.610264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.224733 (E_RNA) where: Base-Base interactions energy: -417.137 where: short stacking energy: -160.277 Base-Backbone interact. energy: -0.007 local terms energy: -137.080611 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -47.963 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -488.034942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.034942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.626406 (E_RNA) where: Base-Base interactions energy: -363.920 where: short stacking energy: -130.741 Base-Backbone interact. energy: -0.681 local terms energy: -125.025184 where: bonds (distance) C4'-P energy: -13.946 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -37.200 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -456.705455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.705455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.323459 (E_RNA) where: Base-Base interactions energy: -337.286 where: short stacking energy: -109.939 Base-Backbone interact. energy: -0.536 local terms energy: -122.501571 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -34.343 Dist. restrs. and SS energy: 3.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -481.733698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.733698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.113237 (E_RNA) where: Base-Base interactions energy: -356.087 where: short stacking energy: -134.943 Base-Backbone interact. energy: -0.678 local terms energy: -129.348064 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -33.793 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: 1, replica: 9 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -592.129292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.129292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.396409 (E_RNA) where: Base-Base interactions energy: -429.696 where: short stacking energy: -163.381 Base-Backbone interact. energy: -0.002 local terms energy: -162.697664 where: bonds (distance) C4'-P energy: -33.881 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -50.956 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -592.261840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.261840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.605232 (E_RNA) where: Base-Base interactions energy: -435.234 where: short stacking energy: -170.376 Base-Backbone interact. energy: -0.169 local terms energy: -157.201720 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -51.167 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: 3 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -580.681569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.681569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.148799 (E_RNA) where: Base-Base interactions energy: -428.906 where: short stacking energy: -169.854 Base-Backbone interact. energy: -0.291 local terms energy: -151.951753 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -48.672 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: 4 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -587.224476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.224476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.544399 (E_RNA) where: Base-Base interactions energy: -428.346 where: short stacking energy: -169.807 Base-Backbone interact. energy: -0.001 local terms energy: -159.197878 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -571.227769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.227769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.460515 (E_RNA) where: Base-Base interactions energy: -416.792 where: short stacking energy: -161.958 Base-Backbone interact. energy: -0.041 local terms energy: -154.627229 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -566.644840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.644840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.081110 (E_RNA) where: Base-Base interactions energy: -418.612 where: short stacking energy: -159.303 Base-Backbone interact. energy: -0.042 local terms energy: -148.426722 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -559.660409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.660409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.577518 (E_RNA) where: Base-Base interactions energy: -410.334 where: short stacking energy: -154.821 Base-Backbone interact. energy: -0.001 local terms energy: -150.243192 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -491.358752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.358752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.449723 (E_RNA) where: Base-Base interactions energy: -369.022 where: short stacking energy: -132.665 Base-Backbone interact. energy: 0.122 local terms energy: -124.549512 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -37.336 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -506.431755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.431755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.352544 (E_RNA) where: Base-Base interactions energy: -369.817 where: short stacking energy: -129.098 Base-Backbone interact. energy: -1.055 local terms energy: -136.480278 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -37.554 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -444.483178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.483178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.543166 (E_RNA) where: Base-Base interactions energy: -326.111 where: short stacking energy: -111.471 Base-Backbone interact. energy: -1.405 local terms energy: -123.026825 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -34.773 Dist. restrs. and SS energy: 6.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -598.665299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.665299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.726163 (E_RNA) where: Base-Base interactions energy: -441.349 where: short stacking energy: -167.448 Base-Backbone interact. energy: -0.238 local terms energy: -157.997346 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -600.596559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.596559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.970382 (E_RNA) where: Base-Base interactions energy: -434.181 where: short stacking energy: -168.098 Base-Backbone interact. energy: -0.575 local terms energy: -166.214345 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -52.338 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -591.156449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.156449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.382941 (E_RNA) where: Base-Base interactions energy: -432.842 where: short stacking energy: -167.135 Base-Backbone interact. energy: -0.001 local terms energy: -158.540087 where: bonds (distance) C4'-P energy: -31.052 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -578.927147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.927147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.753473 (E_RNA) where: Base-Base interactions energy: -421.118 where: short stacking energy: -165.820 Base-Backbone interact. energy: -0.001 local terms energy: -158.633642 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -48.533 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: 5, replica: 7 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -578.860015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.860015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.162077 (E_RNA) where: Base-Base interactions energy: -434.073 where: short stacking energy: -164.657 Base-Backbone interact. energy: -0.002 local terms energy: -145.086463 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -27.654 tors. eta vs tors. theta energy: -47.285 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: 8 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -564.496932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.496932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.777139 (E_RNA) where: Base-Base interactions energy: -420.778 where: short stacking energy: -159.553 Base-Backbone interact. energy: -0.303 local terms energy: -143.740850 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -557.635917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.635917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.371812 (E_RNA) where: Base-Base interactions energy: -405.604 where: short stacking energy: -156.811 Base-Backbone interact. energy: -0.003 local terms energy: -152.764903 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -49.175 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: 8, replica: 10 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -520.940890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.940890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.582232 (E_RNA) where: Base-Base interactions energy: -402.589 where: short stacking energy: -137.638 Base-Backbone interact. energy: 2.007 local terms energy: -121.000017 where: bonds (distance) C4'-P energy: -11.393 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -38.532 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: 497 Temperature: 1.300000 Total energy: -479.546971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.546971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.662700 (E_RNA) where: Base-Base interactions energy: -363.322 where: short stacking energy: -133.437 Base-Backbone interact. energy: 4.227 local terms energy: -125.567491 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -14.563 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -40.142 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: 10, replica: 6 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -493.287761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.287761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.154480 (E_RNA) where: Base-Base interactions energy: -369.658 where: short stacking energy: -135.306 Base-Backbone interact. energy: -0.269 local terms energy: -126.936310 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -36.848 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.710 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -601.080338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.080338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.282637 (E_RNA) where: Base-Base interactions energy: -435.825 where: short stacking energy: -163.900 Base-Backbone interact. energy: -0.041 local terms energy: -165.415880 where: bonds (distance) C4'-P energy: -28.820 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -34.713 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -51.162 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: 9 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -589.154554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.154554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.540478 (E_RNA) where: Base-Base interactions energy: -435.242 where: short stacking energy: -168.225 Base-Backbone interact. energy: 0.085 local terms energy: -154.383371 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -49.035 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: 498 Temperature: 1.000000 Total energy: -580.953213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.953213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.513528 (E_RNA) where: Base-Base interactions energy: -434.055 where: short stacking energy: -167.256 Base-Backbone interact. energy: -0.642 local terms energy: -146.816631 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -48.604 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: 4 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -584.006637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.006637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.343294 (E_RNA) where: Base-Base interactions energy: -426.791 where: short stacking energy: -160.310 Base-Backbone interact. energy: -0.015 local terms energy: -157.537325 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -566.366835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.366835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.678477 (E_RNA) where: Base-Base interactions energy: -416.174 where: short stacking energy: -157.170 Base-Backbone interact. energy: -0.001 local terms energy: -152.021502 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -47.149 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.519 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -565.639774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.639774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.814610 (E_RNA) where: Base-Base interactions energy: -421.216 where: short stacking energy: -156.343 Base-Backbone interact. energy: -0.280 local terms energy: -144.318875 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -49.983 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: 7, replica: 10 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -522.464448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.464448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.339455 (E_RNA) where: Base-Base interactions energy: -388.001 where: short stacking energy: -138.310 Base-Backbone interact. energy: -0.910 local terms energy: -137.427887 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -37.996 Dist. restrs. and SS energy: 3.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -546.912648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.912648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.748033 (E_RNA) where: Base-Base interactions energy: -406.440 where: short stacking energy: -162.947 Base-Backbone interact. energy: -0.014 local terms energy: -141.294084 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -48.405 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: 9, replica: 6 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -504.373386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.373386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.948680 (E_RNA) where: Base-Base interactions energy: -383.136 where: short stacking energy: -137.641 Base-Backbone interact. energy: -0.150 local terms energy: -127.662634 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -35.003 Dist. restrs. and SS energy: 6.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -480.870315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.870315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.544147 (E_RNA) where: Base-Base interactions energy: -363.460 where: short stacking energy: -129.258 Base-Backbone interact. energy: 0.149 local terms energy: -122.233303 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -36.511 Dist. restrs. and SS energy: 4.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -603.177003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.177003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.302571 (E_RNA) where: Base-Base interactions energy: -437.552 where: short stacking energy: -167.844 Base-Backbone interact. energy: -0.354 local terms energy: -165.397070 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -594.614913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.614913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.791322 (E_RNA) where: Base-Base interactions energy: -435.862 where: short stacking energy: -169.910 Base-Backbone interact. energy: -0.041 local terms energy: -159.545839 where: bonds (distance) C4'-P energy: -33.508 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -49.186 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -579.299604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.299604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.457062 (E_RNA) where: Base-Base interactions energy: -431.609 where: short stacking energy: -167.152 Base-Backbone interact. energy: -0.212 local terms energy: -147.636628 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -46.540 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: 8 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -575.257800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.257800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.836987 (E_RNA) where: Base-Base interactions energy: -425.948 where: short stacking energy: -164.039 Base-Backbone interact. energy: -0.005 local terms energy: -149.884944 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -575.826156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.826156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.395657 (E_RNA) where: Base-Base interactions energy: -415.539 where: short stacking energy: -161.958 Base-Backbone interact. energy: -0.001 local terms energy: -160.854927 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -52.435 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -569.184244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.184244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.484712 (E_RNA) where: Base-Base interactions energy: -413.864 where: short stacking energy: -160.940 Base-Backbone interact. energy: -0.005 local terms energy: -155.616009 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -48.898 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: 7, replica: 10 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -520.839746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.839746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.462595 (E_RNA) where: Base-Base interactions energy: -382.588 where: short stacking energy: -142.027 Base-Backbone interact. energy: -0.659 local terms energy: -139.214727 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -39.473 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -540.173087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.173087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.472438 (E_RNA) where: Base-Base interactions energy: -402.357 where: short stacking energy: -158.242 Base-Backbone interact. energy: -0.244 local terms energy: -137.871018 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -18.596 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -46.768 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -501.037156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.037156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.356991 (E_RNA) where: Base-Base interactions energy: -375.896 where: short stacking energy: -139.964 Base-Backbone interact. energy: 1.184 local terms energy: -129.644486 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -37.941 Dist. restrs. and SS energy: 3.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -494.670873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.670873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.015340 (E_RNA) where: Base-Base interactions energy: -359.341 where: short stacking energy: -125.800 Base-Backbone interact. energy: 0.886 local terms energy: -145.560779 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -37.691 Dist. restrs. and SS energy: 9.344 (S_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: 500 Temperature: 0.900000 Total energy: -600.299939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.299939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.544683 (E_RNA) where: Base-Base interactions energy: -438.017 where: short stacking energy: -171.252 Base-Backbone interact. energy: -0.005 local terms energy: -162.522401 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -50.247 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: 500 Temperature: 0.950000 Total energy: -600.005453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.005453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.475973 (E_RNA) where: Base-Base interactions energy: -431.461 where: short stacking energy: -157.742 Base-Backbone interact. energy: -0.001 local terms energy: -169.014162 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -34.560 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -51.441 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -591.570521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.570521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.040971 (E_RNA) where: Base-Base interactions energy: -432.469 where: short stacking energy: -166.532 Base-Backbone interact. energy: -0.240 local terms energy: -159.331545 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -49.798 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: 4, replica: 3 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -582.522299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.522299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.286608 (E_RNA) where: Base-Base interactions energy: -419.611 where: short stacking energy: -160.416 Base-Backbone interact. energy: -0.001 local terms energy: -164.229961 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -581.788904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.788904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.397977 (E_RNA) where: Base-Base interactions energy: -421.304 where: short stacking energy: -166.706 Base-Backbone interact. energy: -0.289 local terms energy: -160.804315 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -49.145 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -567.332826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.332826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.944806 (E_RNA) where: Base-Base interactions energy: -420.782 where: short stacking energy: -165.607 Base-Backbone interact. energy: -0.001 local terms energy: -147.162108 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -540.255703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.255703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.982368 (E_RNA) where: Base-Base interactions energy: -399.506 where: short stacking energy: -151.893 Base-Backbone interact. energy: -0.001 local terms energy: -141.475560 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -45.492 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -501.081178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.081178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.248179 (E_RNA) where: Base-Base interactions energy: -368.312 where: short stacking energy: -135.859 Base-Backbone interact. energy: -0.223 local terms energy: -137.712588 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -36.893 Dist. restrs. and SS energy: 5.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -499.396529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.396529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.052790 (E_RNA) where: Base-Base interactions energy: -369.620 where: short stacking energy: -136.426 Base-Backbone interact. energy: 0.615 local terms energy: -136.921303 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -43.593 Dist. restrs. and SS energy: 5.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -463.096620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.096620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.282834 (E_RNA) where: Base-Base interactions energy: -353.262 where: short stacking energy: -121.195 Base-Backbone interact. energy: 0.386 local terms energy: -112.407335 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -14.233 flat angles C4'-P-C4' energy: -19.971 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -33.640 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -605.946810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.946810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.208919 (E_RNA) where: Base-Base interactions energy: -436.621 where: short stacking energy: -166.618 Base-Backbone interact. energy: 0.181 local terms energy: -169.769131 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -51.340 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -591.725563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.725563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.198939 (E_RNA) where: Base-Base interactions energy: -430.204 where: short stacking energy: -168.023 Base-Backbone interact. energy: -0.003 local terms energy: -162.530185 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -585.873872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.873872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.234356 (E_RNA) where: Base-Base interactions energy: -436.888 where: short stacking energy: -168.138 Base-Backbone interact. energy: -0.413 local terms energy: -149.647028 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -47.631 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -586.444143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.444143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.674736 (E_RNA) where: Base-Base interactions energy: -430.138 where: short stacking energy: -171.044 Base-Backbone interact. energy: -0.000 local terms energy: -156.536326 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -34.716 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -51.735 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: 3 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -578.825581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.825581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.001254 (E_RNA) where: Base-Base interactions energy: -425.518 where: short stacking energy: -160.776 Base-Backbone interact. energy: -0.001 local terms energy: -154.042001 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -551.282167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.282167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.945323 (E_RNA) where: Base-Base interactions energy: -404.131 where: short stacking energy: -148.129 Base-Backbone interact. energy: -0.124 local terms energy: -147.690843 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -44.543 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -555.190229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.190229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.547255 (E_RNA) where: Base-Base interactions energy: -421.996 where: short stacking energy: -166.106 Base-Backbone interact. energy: -0.576 local terms energy: -132.975322 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -492.695690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.695690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.099938 (E_RNA) where: Base-Base interactions energy: -360.181 where: short stacking energy: -125.761 Base-Backbone interact. energy: 0.085 local terms energy: -134.004008 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -35.596 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -501.650851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.650851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.104636 (E_RNA) where: Base-Base interactions energy: -389.176 where: short stacking energy: -144.889 Base-Backbone interact. energy: -1.506 local terms energy: -114.422692 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -12.187 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -38.857 Dist. restrs. and SS energy: 3.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -475.211545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.211545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.986569 (E_RNA) where: Base-Base interactions energy: -347.824 where: short stacking energy: -123.851 Base-Backbone interact. energy: -0.133 local terms energy: -133.289349 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -37.788 Dist. restrs. and SS energy: 5.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) replica 9 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 15292746 moves confirmed later: 15504534 all moves confirmed: 30797280 percent of confirmed moves: 3.849660 current total energy: -568.849643 recalc. total energy: -568.849643 replica 1 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 14374001 moves confirmed later: 14573863 all moves confirmed: 28947864 percent of confirmed moves: 3.618483 current total energy: -565.208877 recalc. total energy: -565.208877 replica 8 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 14325295 moves confirmed later: 14522759 all moves confirmed: 28848054 percent of confirmed moves: 3.606007 current total energy: -558.423879 recalc. total energy: -558.423879 replica 4 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 14703100 moves confirmed later: 14923222 all moves confirmed: 29626322 percent of confirmed moves: 3.703290 current total energy: -551.564025 recalc. total energy: -551.564025 replica 3 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 14483760 moves confirmed later: 14680113 all moves confirmed: 29163873 percent of confirmed moves: 3.645484 current total energy: -522.686218 recalc. total energy: -522.686218 replica 2 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 15473573 moves confirmed later: 15692926 all moves confirmed: 31166499 percent of confirmed moves: 3.895812 current total energy: -458.681750 recalc. total energy: -458.681750 replica 7 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 16709509 moves confirmed later: 16955851 all moves confirmed: 33665360 percent of confirmed moves: 4.208170 current total energy: -546.403024 recalc. total energy: -546.403024 replica 10 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 14687391 moves confirmed later: 14896394 all moves confirmed: 29583785 percent of confirmed moves: 3.697973 current total energy: -439.126085 recalc. total energy: -439.126085 replica 5 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 17082364 moves confirmed later: 17337950 all moves confirmed: 34420314 percent of confirmed moves: 4.302539 current total energy: -425.369103 recalc. total energy: -425.369103 replica 6 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 16318665 moves confirmed later: 16568397 all moves confirmed: 32887062 percent of confirmed moves: 4.110883 current total energy: -417.757806 recalc. total energy: -417.757806 out arg RESULTS//1/VH_4-af470aea_01 Time of doing 8000000 iterations: 5694.938 seconds