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/H165-46a956b3/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H165-46a956b3/inputs/seq.fa: 2 curr_seq: _ACUCCCUAAUCUCAAGUACCC_ curr_seq: _GGGUACUUGAGAUUAGGGAGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACUCCCUAAUCUCAAGUACCC chainId: B, chainSeq: GGGUACUUGAGAUUAGGGAGU 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/H165-46a956b3/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H165-46a956b3/inputs/seq.fa: 2 curr_seq: _ACUCCCUAAUCUCAAGUACCC_ curr_seq: _GGGUACUUGAGAUUAGGGAGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACUCCCUAAUCUCAAGUACCC chainId: B, chainSeq: GGGUACUUGAGAUUAGGGAGU 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/H165-46a956b3/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H165-46a956b3/inputs/seq.fa: 2 curr_seq: _ACUCCCUAAUCUCAAGUACCC_ curr_seq: _GGGUACUUGAGAUUAGGGAGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACUCCCUAAUCUCAAGUACCC chainId: B, chainSeq: GGGUACUUGAGAUUAGGGAGU 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/H165-46a956b3/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H165-46a956b3/inputs/seq.fa: 2 curr_seq: _ACUCCCUAAUCUCAAGUACCC_ curr_seq: _GGGUACUUGAGAUUAGGGAGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACUCCCUAAUCUCAAGUACCC chainId: B, chainSeq: GGGUACUUGAGAUUAGGGAGU 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/H165-46a956b3/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H165-46a956b3/inputs/seq.fa: 2 curr_seq: _ACUCCCUAAUCUCAAGUACCC_ curr_seq: _GGGUACUUGAGAUUAGGGAGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACUCCCUAAUCUCAAGUACCC chainId: B, chainSeq: GGGUACUUGAGAUUAGGGAGU 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/H165-46a956b3/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H165-46a956b3/inputs/seq.fa: 2 curr_seq: _ACUCCCUAAUCUCAAGUACCC_ curr_seq: _GGGUACUUGAGAUUAGGGAGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACUCCCUAAUCUCAAGUACCC chainId: B, chainSeq: GGGUACUUGAGAUUAGGGAGU 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/H165-46a956b3/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H165-46a956b3/inputs/seq.fa: 2 curr_seq: _ACUCCCUAAUCUCAAGUACCC_ curr_seq: _GGGUACUUGAGAUUAGGGAGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACUCCCUAAUCUCAAGUACCC chainId: B, chainSeq: GGGUACUUGAGAUUAGGGAGU 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/H165-46a956b3/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H165-46a956b3/inputs/seq.fa: 2 curr_seq: _ACUCCCUAAUCUCAAGUACCC_ curr_seq: _GGGUACUUGAGAUUAGGGAGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACUCCCUAAUCUCAAGUACCC chainId: B, chainSeq: GGGUACUUGAGAUUAGGGAGU 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/H165-46a956b3/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H165-46a956b3/inputs/seq.fa: 2 curr_seq: _ACUCCCUAAUCUCAAGUACCC_ curr_seq: _GGGUACUUGAGAUUAGGGAGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACUCCCUAAUCUCAAGUACCC chainId: B, chainSeq: GGGUACUUGAGAUUAGGGAGU 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/H165-46a956b3/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H165-46a956b3/inputs/seq.fa: 2 curr_seq: _ACUCCCUAAUCUCAAGUACCC_ curr_seq: _GGGUACUUGAGAUUAGGGAGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACUCCCUAAUCUCAAGUACCC chainId: B, chainSeq: GGGUACUUGAGAUUAGGGAGU 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: 650.627713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 650.627713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.718898 (E_RNA) where: Base-Base interactions energy: -5.337 where: short stacking energy: -5.337 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: 755.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.888 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 650.627713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 650.627713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.718898 (E_RNA) where: Base-Base interactions energy: -5.337 where: short stacking energy: -5.337 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: 755.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.888 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 650.627713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 650.627713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.718898 (E_RNA) where: Base-Base interactions energy: -5.337 where: short stacking energy: -5.337 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: 755.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.888 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 650.627713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 650.627713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.718898 (E_RNA) where: Base-Base interactions energy: -5.337 where: short stacking energy: -5.337 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: 755.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.888 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 650.627713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 650.627713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.718898 (E_RNA) where: Base-Base interactions energy: -5.337 where: short stacking energy: -5.337 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: 755.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.888 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 650.627713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 650.627713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.718898 (E_RNA) where: Base-Base interactions energy: -5.337 where: short stacking energy: -5.337 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: 755.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.888 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 650.627713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 650.627713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.718898 (E_RNA) where: Base-Base interactions energy: -5.337 where: short stacking energy: -5.337 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: 755.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.888 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 650.627713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 650.627713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.718898 (E_RNA) where: Base-Base interactions energy: -5.337 where: short stacking energy: -5.337 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: 755.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.888 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 650.627713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 650.627713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.718898 (E_RNA) where: Base-Base interactions energy: -5.337 where: short stacking energy: -5.337 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: 755.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.888 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 650.627713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 650.627713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.718898 (E_RNA) where: Base-Base interactions energy: -5.337 where: short stacking energy: -5.337 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: 755.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.888 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -347.650384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.650384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.570459 (E_RNA) where: Base-Base interactions energy: -245.476 where: short stacking energy: -79.151 Base-Backbone interact. energy: -0.596 local terms energy: -110.457505 where: bonds (distance) C4'-P energy: -31.126 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -12.104 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -18.851 Dist. restrs. and SS energy: 7.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -427.344205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.344205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.681070 (E_RNA) where: Base-Base interactions energy: -319.866 where: short stacking energy: -113.956 Base-Backbone interact. energy: 1.643 local terms energy: -113.458565 where: bonds (distance) C4'-P energy: -31.742 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -14.858 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -28.556 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: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -374.842410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.842410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.998049 (E_RNA) where: Base-Base interactions energy: -285.314 where: short stacking energy: -92.257 Base-Backbone interact. energy: -0.442 local terms energy: -103.619570 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -18.773 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -18.092 Dist. restrs. and SS energy: 10.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.377 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -356.673510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.673510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.000539 (E_RNA) where: Base-Base interactions energy: -257.830 where: short stacking energy: -99.879 Base-Backbone interact. energy: -1.455 local terms energy: -110.060083 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -10.976 tors. eta vs tors. theta energy: -21.239 Dist. restrs. and SS energy: 12.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -371.404592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.404592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.978457 (E_RNA) where: Base-Base interactions energy: -286.207 where: short stacking energy: -98.263 Base-Backbone interact. energy: -0.307 local terms energy: -89.531891 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -8.950 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -23.236 Dist. restrs. and SS energy: 4.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -321.166401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.166401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.493378 (E_RNA) where: Base-Base interactions energy: -237.109 where: short stacking energy: -90.755 Base-Backbone interact. energy: -0.073 local terms energy: -97.429096 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -20.723 flat angles P-C4'-P energy: -1.814 tors. eta vs tors. theta energy: -27.150 Dist. restrs. and SS energy: 12.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -362.845307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.845307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.893854 (E_RNA) where: Base-Base interactions energy: -261.834 where: short stacking energy: -82.410 Base-Backbone interact. energy: -0.386 local terms energy: -107.673875 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -15.968 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -23.252 Dist. restrs. and SS energy: 7.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -264.685332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.685332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.091576 (E_RNA) where: Base-Base interactions energy: -192.659 where: short stacking energy: -59.122 Base-Backbone interact. energy: -0.237 local terms energy: -93.982126 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -18.872 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: -13.942 Dist. restrs. and SS energy: 21.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -271.934181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.934181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.004266 (E_RNA) where: Base-Base interactions energy: -197.680 where: short stacking energy: -75.073 Base-Backbone interact. energy: -0.153 local terms energy: -94.271584 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -19.880 flat angles P-C4'-P energy: -5.279 tors. eta vs tors. theta energy: -15.270 Dist. restrs. and SS energy: 20.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -198.896559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.896559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.344443 (E_RNA) where: Base-Base interactions energy: -145.151 where: short stacking energy: -45.641 Base-Backbone interact. energy: -0.228 local terms energy: -79.965408 where: bonds (distance) C4'-P energy: -14.979 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -12.459 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -18.354 Dist. restrs. and SS energy: 26.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -423.222349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.222349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.259218 (E_RNA) where: Base-Base interactions energy: -313.301 where: short stacking energy: -106.109 Base-Backbone interact. energy: -0.247 local terms energy: -112.741736 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -21.986 Dist. restrs. and SS energy: 3.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -446.499555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.499555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.348471 (E_RNA) where: Base-Base interactions energy: -325.948 where: short stacking energy: -113.280 Base-Backbone interact. energy: 1.160 local terms energy: -126.560129 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -28.309 Dist. restrs. and SS energy: 4.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -386.945064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.945064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.543599 (E_RNA) where: Base-Base interactions energy: -282.441 where: short stacking energy: -96.469 Base-Backbone interact. energy: -0.627 local terms energy: -114.476131 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -35.004 flat angles C4'-P-C4' energy: -19.673 flat angles P-C4'-P energy: -9.453 tors. eta vs tors. theta energy: -24.480 Dist. restrs. and SS energy: 10.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -403.030680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.030680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.803301 (E_RNA) where: Base-Base interactions energy: -294.925 where: short stacking energy: -100.272 Base-Backbone interact. energy: -0.357 local terms energy: -114.521750 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -9.797 tors. eta vs tors. theta energy: -23.922 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: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -406.689793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.689793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.340593 (E_RNA) where: Base-Base interactions energy: -300.610 where: short stacking energy: -112.120 Base-Backbone interact. energy: -1.468 local terms energy: -118.710328 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -23.190 Dist. restrs. and SS energy: 13.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -418.126326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.126326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.514069 (E_RNA) where: Base-Base interactions energy: -318.820 where: short stacking energy: -118.039 Base-Backbone interact. energy: -0.264 local terms energy: -106.159273 where: bonds (distance) C4'-P energy: -14.945 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -32.777 Dist. restrs. and SS energy: 6.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -334.034486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.034486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.406953 (E_RNA) where: Base-Base interactions energy: -237.791 where: short stacking energy: -76.042 Base-Backbone interact. energy: -0.781 local terms energy: -105.835134 where: bonds (distance) C4'-P energy: -30.662 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -9.124 tors. eta vs tors. theta energy: -15.287 Dist. restrs. and SS energy: 10.372 (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: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -313.897408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.897408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.626543 (E_RNA) where: Base-Base interactions energy: -225.724 where: short stacking energy: -76.141 Base-Backbone interact. energy: -0.250 local terms energy: -99.652533 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -8.694 tors. eta vs tors. theta energy: -15.756 Dist. restrs. and SS energy: 11.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -341.681646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.681646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.610321 (E_RNA) where: Base-Base interactions energy: -255.078 where: short stacking energy: -89.921 Base-Backbone interact. energy: -0.251 local terms energy: -95.456408 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -11.920 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -23.340 Dist. restrs. and SS energy: 8.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -292.102015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.102015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.877169 (E_RNA) where: Base-Base interactions energy: -203.314 where: short stacking energy: -72.795 Base-Backbone interact. energy: -0.292 local terms energy: -105.271826 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -18.973 Dist. restrs. and SS energy: 16.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -472.352037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.352037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.401838 (E_RNA) where: Base-Base interactions energy: -341.961 where: short stacking energy: -118.820 Base-Backbone interact. energy: -0.132 local terms energy: -134.309396 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -33.129 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -10.128 tors. eta vs tors. theta energy: -30.264 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: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -414.389630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.389630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.547476 (E_RNA) where: Base-Base interactions energy: -300.006 where: short stacking energy: -112.243 Base-Backbone interact. energy: -0.436 local terms energy: -118.104754 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -18.969 Dist. restrs. and SS energy: 4.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -415.741312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.741312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.489239 (E_RNA) where: Base-Base interactions energy: -304.983 where: short stacking energy: -110.729 Base-Backbone interact. energy: -0.267 local terms energy: -116.238985 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -21.617 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -27.687 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: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -387.821086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.821086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.330897 (E_RNA) where: Base-Base interactions energy: -301.103 where: short stacking energy: -107.089 Base-Backbone interact. energy: -0.302 local terms energy: -95.925735 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -18.512 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -20.898 Dist. restrs. and SS energy: 9.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -463.872837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.872837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.474566 (E_RNA) where: Base-Base interactions energy: -341.895 where: short stacking energy: -121.596 Base-Backbone interact. energy: -0.163 local terms energy: -127.415747 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -33.186 Dist. restrs. and SS energy: 5.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -398.165227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.165227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.628807 (E_RNA) where: Base-Base interactions energy: -301.588 where: short stacking energy: -113.329 Base-Backbone interact. energy: -0.326 local terms energy: -108.715563 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -14.892 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -26.275 Dist. restrs. and SS energy: 12.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -323.967864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.967864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.111745 (E_RNA) where: Base-Base interactions energy: -242.948 where: short stacking energy: -86.054 Base-Backbone interact. energy: -0.686 local terms energy: -97.477489 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -19.201 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -22.465 Dist. restrs. and SS energy: 17.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -353.900291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.900291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.798567 (E_RNA) where: Base-Base interactions energy: -264.181 where: short stacking energy: -95.684 Base-Backbone interact. energy: -0.408 local terms energy: -97.209132 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -17.148 flat angles P-C4'-P energy: -10.354 tors. eta vs tors. theta energy: -24.826 Dist. restrs. and SS energy: 7.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -363.217284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.217284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.885228 (E_RNA) where: Base-Base interactions energy: -272.042 where: short stacking energy: -93.187 Base-Backbone interact. energy: -0.113 local terms energy: -96.730007 where: bonds (distance) C4'-P energy: -10.354 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -21.205 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -28.871 Dist. restrs. and SS energy: 5.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -239.962843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.962843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.624571 (E_RNA) where: Base-Base interactions energy: -179.293 where: short stacking energy: -65.214 Base-Backbone interact. energy: -0.651 local terms energy: -77.680408 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -11.952 flat angles P-C4'-P energy: -6.061 tors. eta vs tors. theta energy: -15.966 Dist. restrs. and SS energy: 17.662 (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: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -472.439444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.439444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.496621 (E_RNA) where: Base-Base interactions energy: -347.929 where: short stacking energy: -115.548 Base-Backbone interact. energy: -0.240 local terms energy: -126.327727 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -29.920 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -452.009162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.009162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.198112 (E_RNA) where: Base-Base interactions energy: -329.317 where: short stacking energy: -118.779 Base-Backbone interact. energy: -1.143 local terms energy: -129.738052 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -31.783 flat angles C4'-P-C4' energy: -24.236 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -28.077 Dist. restrs. and SS energy: 8.189 (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: 5 Temperature: 1.000000 Total energy: -427.960894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.960894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.575561 (E_RNA) where: Base-Base interactions energy: -309.865 where: short stacking energy: -105.443 Base-Backbone interact. energy: -0.431 local terms energy: -121.279289 where: bonds (distance) C4'-P energy: -31.965 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -23.785 Dist. restrs. and SS energy: 3.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -480.344798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.344798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.209176 (E_RNA) where: Base-Base interactions energy: -344.446 where: short stacking energy: -132.342 Base-Backbone interact. energy: -0.276 local terms energy: -141.486722 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -31.957 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -35.904 Dist. restrs. and SS energy: 5.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -391.842929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.842929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.085175 (E_RNA) where: Base-Base interactions energy: -305.396 where: short stacking energy: -98.120 Base-Backbone interact. energy: -0.561 local terms energy: -94.128238 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -5.718 tors. eta vs tors. theta energy: -24.830 Dist. restrs. and SS energy: 8.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -419.754371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.754371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.542812 (E_RNA) where: Base-Base interactions energy: -315.878 where: short stacking energy: -123.580 Base-Backbone interact. energy: -0.975 local terms energy: -114.690043 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -14.581 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -31.276 Dist. restrs. and SS energy: 11.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -361.735140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.735140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.906885 (E_RNA) where: Base-Base interactions energy: -277.114 where: short stacking energy: -106.445 Base-Backbone interact. energy: 0.601 local terms energy: -100.393414 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -23.495 Dist. restrs. and SS energy: 15.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -415.618311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.618311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.261297 (E_RNA) where: Base-Base interactions energy: -297.344 where: short stacking energy: -113.659 Base-Backbone interact. energy: -0.031 local terms energy: -124.886749 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -9.836 tors. eta vs tors. theta energy: -33.202 Dist. restrs. and SS energy: 6.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -347.219572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.219572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.397898 (E_RNA) where: Base-Base interactions energy: -265.344 where: short stacking energy: -97.019 Base-Backbone interact. energy: -1.050 local terms energy: -91.004407 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -15.719 flat angles P-C4'-P energy: -8.950 tors. eta vs tors. theta energy: -24.864 Dist. restrs. and SS energy: 10.178 (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: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -257.525744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.525744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.493758 (E_RNA) where: Base-Base interactions energy: -187.693 where: short stacking energy: -62.273 Base-Backbone interact. energy: -0.563 local terms energy: -87.238582 where: bonds (distance) C4'-P energy: -12.237 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -20.233 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -15.292 Dist. restrs. and SS energy: 17.968 (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: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -465.334783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.334783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.292691 (E_RNA) where: Base-Base interactions energy: -348.433 where: short stacking energy: -115.855 Base-Backbone interact. energy: -1.065 local terms energy: -118.795215 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -28.250 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: 2, replica: 5 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -456.660306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.660306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.108554 (E_RNA) where: Base-Base interactions energy: -333.266 where: short stacking energy: -132.026 Base-Backbone interact. energy: -0.388 local terms energy: -133.454683 where: bonds (distance) C4'-P energy: -30.891 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -23.906 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -30.248 Dist. restrs. and SS energy: 10.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -487.624883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.624883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.441934 (E_RNA) where: Base-Base interactions energy: -353.775 where: short stacking energy: -142.264 Base-Backbone interact. energy: -1.080 local terms energy: -137.586611 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -35.602 Dist. restrs. and SS energy: 4.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -411.600501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.600501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.798984 (E_RNA) where: Base-Base interactions energy: -310.853 where: short stacking energy: -111.637 Base-Backbone interact. energy: 0.030 local terms energy: -107.323740 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -18.738 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -21.819 Dist. restrs. and SS energy: 6.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -428.555473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.555473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.988461 (E_RNA) where: Base-Base interactions energy: -323.051 where: short stacking energy: -120.677 Base-Backbone interact. energy: -0.716 local terms energy: -113.220669 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -27.408 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: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -393.651186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.651186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.763721 (E_RNA) where: Base-Base interactions energy: -292.853 where: short stacking energy: -99.525 Base-Backbone interact. energy: -0.319 local terms energy: -107.591461 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -15.979 Dist. restrs. and SS energy: 7.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -433.551444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.551444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.847671 (E_RNA) where: Base-Base interactions energy: -318.112 where: short stacking energy: -124.795 Base-Backbone interact. energy: -0.235 local terms energy: -125.558764 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -34.477 Dist. restrs. and SS energy: 10.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -378.227434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.227434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.253364 (E_RNA) where: Base-Base interactions energy: -285.543 where: short stacking energy: -113.167 Base-Backbone interact. energy: -0.796 local terms energy: -103.914384 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -25.337 Dist. restrs. and SS energy: 12.026 (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: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -396.790379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.790379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.718524 (E_RNA) where: Base-Base interactions energy: -293.172 where: short stacking energy: -109.633 Base-Backbone interact. energy: -0.541 local terms energy: -117.005144 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -22.961 Dist. restrs. and SS energy: 13.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -270.848017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.848017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.585580 (E_RNA) where: Base-Base interactions energy: -204.887 where: short stacking energy: -77.071 Base-Backbone interact. energy: 0.831 local terms energy: -82.529879 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -12.139 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -11.279 Dist. restrs. and SS energy: 15.738 (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: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -471.452742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.452742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.580415 (E_RNA) where: Base-Base interactions energy: -347.203 where: short stacking energy: -112.994 Base-Backbone interact. energy: -0.424 local terms energy: -124.952528 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -28.504 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -492.387940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.387940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.540732 (E_RNA) where: Base-Base interactions energy: -356.399 where: short stacking energy: -135.082 Base-Backbone interact. energy: -1.345 local terms energy: -141.795906 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -33.711 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -34.001 Dist. restrs. and SS energy: 7.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -444.583728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.583728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.657172 (E_RNA) where: Base-Base interactions energy: -323.882 where: short stacking energy: -114.226 Base-Backbone interact. energy: -0.109 local terms energy: -127.667091 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -30.783 Dist. restrs. and SS energy: 7.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -451.253943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.253943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.844550 (E_RNA) where: Base-Base interactions energy: -328.114 where: short stacking energy: -125.945 Base-Backbone interact. energy: -0.961 local terms energy: -134.769303 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -32.580 Dist. restrs. and SS energy: 12.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -405.582450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.582450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.907351 (E_RNA) where: Base-Base interactions energy: -307.005 where: short stacking energy: -108.807 Base-Backbone interact. energy: -0.383 local terms energy: -104.519439 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -17.193 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -24.360 Dist. restrs. and SS energy: 6.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -444.046969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.046969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.855417 (E_RNA) where: Base-Base interactions energy: -339.279 where: short stacking energy: -132.293 Base-Backbone interact. energy: 1.269 local terms energy: -112.845201 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -31.042 Dist. restrs. and SS energy: 6.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -385.178212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.178212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.519753 (E_RNA) where: Base-Base interactions energy: -310.831 where: short stacking energy: -104.010 Base-Backbone interact. energy: -0.247 local terms energy: -81.442135 where: bonds (distance) C4'-P energy: -12.372 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -14.569 Dist. restrs. and SS energy: 7.342 (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: 6 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -378.334984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.334984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.063209 (E_RNA) where: Base-Base interactions energy: -276.773 where: short stacking energy: -100.957 Base-Backbone interact. energy: 2.311 local terms energy: -117.600877 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -23.596 Dist. restrs. and SS energy: 13.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -383.712715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.712715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.919845 (E_RNA) where: Base-Base interactions energy: -288.962 where: short stacking energy: -112.233 Base-Backbone interact. energy: 3.615 local terms energy: -108.572141 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -8.969 tors. eta vs tors. theta energy: -28.614 Dist. restrs. and SS energy: 10.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -278.398923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.398923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.749006 (E_RNA) where: Base-Base interactions energy: -200.202 where: short stacking energy: -79.536 Base-Backbone interact. energy: -1.409 local terms energy: -99.137715 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -18.253 Dist. restrs. and SS energy: 22.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -500.144971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.144971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.417519 (E_RNA) where: Base-Base interactions energy: -370.447 where: short stacking energy: -131.875 Base-Backbone interact. energy: -1.073 local terms energy: -134.898293 where: bonds (distance) C4'-P energy: -32.132 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -32.894 Dist. restrs. and SS energy: 6.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -453.072514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.072514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.671016 (E_RNA) where: Base-Base interactions energy: -336.551 where: short stacking energy: -112.492 Base-Backbone interact. energy: -0.486 local terms energy: -117.633844 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -16.565 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -29.193 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -442.299663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.299663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.970394 (E_RNA) where: Base-Base interactions energy: -329.096 where: short stacking energy: -114.558 Base-Backbone interact. energy: -0.084 local terms energy: -122.505753 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -29.079 Dist. restrs. and SS energy: 8.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -441.564211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.564211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.349532 (E_RNA) where: Base-Base interactions energy: -321.318 where: short stacking energy: -119.563 Base-Backbone interact. energy: -1.401 local terms energy: -129.630988 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -28.570 Dist. restrs. and SS energy: 10.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -462.563782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.563782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.505419 (E_RNA) where: Base-Base interactions energy: -334.891 where: short stacking energy: -121.898 Base-Backbone interact. energy: -0.296 local terms energy: -130.318348 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -33.745 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -372.560763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.560763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.467772 (E_RNA) where: Base-Base interactions energy: -276.594 where: short stacking energy: -95.104 Base-Backbone interact. energy: -0.140 local terms energy: -106.733990 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -18.202 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -23.940 Dist. restrs. and SS energy: 10.907 (S_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: 8 Temperature: 1.200000 Total energy: -397.468755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.468755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.831886 (E_RNA) where: Base-Base interactions energy: -285.013 where: short stacking energy: -105.674 Base-Backbone interact. energy: -0.919 local terms energy: -121.900526 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -20.924 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -31.536 Dist. restrs. and SS energy: 10.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -378.671221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.671221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.065253 (E_RNA) where: Base-Base interactions energy: -277.031 where: short stacking energy: -92.340 Base-Backbone interact. energy: -0.620 local terms energy: -111.769963 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: -25.167 Dist. restrs. and SS energy: 10.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -356.308548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.308548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.481004 (E_RNA) where: Base-Base interactions energy: -265.728 where: short stacking energy: -104.598 Base-Backbone interact. energy: -0.957 local terms energy: -97.475660 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -16.983 flat angles C4'-P-C4' energy: -19.473 flat angles P-C4'-P energy: -9.552 tors. eta vs tors. theta energy: -26.521 Dist. restrs. and SS energy: 6.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.680 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -349.527823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.527823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.762302 (E_RNA) where: Base-Base interactions energy: -252.853 where: short stacking energy: -97.276 Base-Backbone interact. energy: 1.552 local terms energy: -116.461566 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -13.032 tors. eta vs tors. theta energy: -28.854 Dist. restrs. and SS energy: 18.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -497.436107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.436107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.339379 (E_RNA) where: Base-Base interactions energy: -381.296 where: short stacking energy: -135.523 Base-Backbone interact. energy: -0.056 local terms energy: -123.987856 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -19.167 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -37.125 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: 5 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -450.308510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.308510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.409272 (E_RNA) where: Base-Base interactions energy: -343.516 where: short stacking energy: -121.982 Base-Backbone interact. energy: -0.495 local terms energy: -113.398300 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -17.471 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -27.822 Dist. restrs. and SS energy: 7.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -434.276811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.276811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.093203 (E_RNA) where: Base-Base interactions energy: -308.755 where: short stacking energy: -109.306 Base-Backbone interact. energy: -0.906 local terms energy: -130.431989 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -28.634 Dist. restrs. and SS energy: 5.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -481.946738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.946738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.978157 (E_RNA) where: Base-Base interactions energy: -348.558 where: short stacking energy: -120.747 Base-Backbone interact. energy: -0.165 local terms energy: -137.254364 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -33.305 Dist. restrs. and SS energy: 4.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -447.270110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.270110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.698678 (E_RNA) where: Base-Base interactions energy: -331.398 where: short stacking energy: -121.638 Base-Backbone interact. energy: -1.017 local terms energy: -130.284356 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -30.705 Dist. restrs. and SS energy: 15.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -428.588359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.588359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.996484 (E_RNA) where: Base-Base interactions energy: -310.560 where: short stacking energy: -111.983 Base-Backbone interact. energy: -0.618 local terms energy: -128.818376 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -22.023 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -39.403 Dist. restrs. and SS energy: 11.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -371.030264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.030264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.815747 (E_RNA) where: Base-Base interactions energy: -277.182 where: short stacking energy: -97.960 Base-Backbone interact. energy: -0.255 local terms energy: -108.378536 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -21.132 Dist. restrs. and SS energy: 14.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -396.705593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.705593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.862050 (E_RNA) where: Base-Base interactions energy: -285.078 where: short stacking energy: -108.433 Base-Backbone interact. energy: -0.071 local terms energy: -121.820434 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -26.155 Dist. restrs. and SS energy: 9.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.107 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -387.381107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.381107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.639093 (E_RNA) where: Base-Base interactions energy: -293.746 where: short stacking energy: -121.387 Base-Backbone interact. energy: 0.081 local terms energy: -107.973640 where: bonds (distance) C4'-P energy: -11.864 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -9.019 tors. eta vs tors. theta energy: -29.911 Dist. restrs. and SS energy: 14.258 (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: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -359.187217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.187217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.368201 (E_RNA) where: Base-Base interactions energy: -274.675 where: short stacking energy: -105.055 Base-Backbone interact. energy: -0.663 local terms energy: -101.030023 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -21.142 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -22.601 Dist. restrs. and SS energy: 17.181 (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: 7 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -498.339615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.339615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.375534 (E_RNA) where: Base-Base interactions energy: -358.953 where: short stacking energy: -128.173 Base-Backbone interact. energy: -0.195 local terms energy: -145.227290 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -34.785 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: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -460.274060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.274060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.067006 (E_RNA) where: Base-Base interactions energy: -334.307 where: short stacking energy: -130.135 Base-Backbone interact. energy: -0.126 local terms energy: -135.313518 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -31.084 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -32.843 Dist. restrs. and SS energy: 8.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -483.127408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.127408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.432855 (E_RNA) where: Base-Base interactions energy: -353.311 where: short stacking energy: -135.427 Base-Backbone interact. energy: -0.004 local terms energy: -134.118523 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -35.269 Dist. restrs. and SS energy: 4.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -421.683077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.683077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.460396 (E_RNA) where: Base-Base interactions energy: -304.692 where: short stacking energy: -107.535 Base-Backbone interact. energy: -0.961 local terms energy: -121.807619 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -28.442 Dist. restrs. and SS energy: 5.777 (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: 4 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -446.488564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.488564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.716514 (E_RNA) where: Base-Base interactions energy: -321.445 where: short stacking energy: -125.574 Base-Backbone interact. energy: -1.470 local terms energy: -135.801334 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -32.559 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -30.083 Dist. restrs. and SS energy: 12.228 (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: 6 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -432.790966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.790966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.084128 (E_RNA) where: Base-Base interactions energy: -319.256 where: short stacking energy: -117.925 Base-Backbone interact. energy: -1.207 local terms energy: -122.620602 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -34.526 Dist. restrs. and SS energy: 10.293 (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: 3 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -419.960217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.960217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.714176 (E_RNA) where: Base-Base interactions energy: -301.786 where: short stacking energy: -110.627 Base-Backbone interact. energy: -0.593 local terms energy: -123.334897 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -26.215 Dist. restrs. and SS energy: 5.754 (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: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -370.246957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.246957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.178030 (E_RNA) where: Base-Base interactions energy: -284.708 where: short stacking energy: -104.003 Base-Backbone interact. energy: -0.944 local terms energy: -92.525797 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -11.393 tors. eta vs tors. theta energy: -21.424 Dist. restrs. and SS energy: 7.931 (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: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -355.725766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.725766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.755331 (E_RNA) where: Base-Base interactions energy: -270.900 where: short stacking energy: -108.713 Base-Backbone interact. energy: 1.335 local terms energy: -93.190417 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -15.915 flat angles C4'-P-C4' energy: -19.544 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: -27.486 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: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -376.547520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.547520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.337928 (E_RNA) where: Base-Base interactions energy: -273.974 where: short stacking energy: -101.581 Base-Backbone interact. energy: -0.152 local terms energy: -117.211167 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: -26.016 Dist. restrs. and SS energy: 14.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -494.299793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.299793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.582573 (E_RNA) where: Base-Base interactions energy: -375.945 where: short stacking energy: -126.633 Base-Backbone interact. energy: -0.785 local terms energy: -122.853007 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -17.644 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -36.245 Dist. restrs. and SS energy: 5.283 (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: 8 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -483.888508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.888508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.198613 (E_RNA) where: Base-Base interactions energy: -347.114 where: short stacking energy: -132.365 Base-Backbone interact. energy: -0.004 local terms energy: -142.081074 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -35.929 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: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -441.866282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.866282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.537459 (E_RNA) where: Base-Base interactions energy: -330.794 where: short stacking energy: -121.420 Base-Backbone interact. energy: -0.917 local terms energy: -117.201095 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -30.624 Dist. restrs. and SS energy: 6.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -444.812664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.812664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.795888 (E_RNA) where: Base-Base interactions energy: -333.809 where: short stacking energy: -125.615 Base-Backbone interact. energy: -0.818 local terms energy: -118.169252 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -21.384 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -29.046 Dist. restrs. and SS energy: 7.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -437.750198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.750198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.164797 (E_RNA) where: Base-Base interactions energy: -324.815 where: short stacking energy: -117.413 Base-Backbone interact. energy: 0.722 local terms energy: -117.071713 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -24.831 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: 6, replica: 6 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -462.779709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.779709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.596452 (E_RNA) where: Base-Base interactions energy: -337.900 where: short stacking energy: -125.887 Base-Backbone interact. energy: -0.628 local terms energy: -128.067881 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -35.971 Dist. restrs. and SS energy: 3.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -433.606736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.606736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.372590 (E_RNA) where: Base-Base interactions energy: -314.491 where: short stacking energy: -102.595 Base-Backbone interact. energy: 2.515 local terms energy: -127.396427 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -32.901 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -26.683 Dist. restrs. and SS energy: 5.766 (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: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -361.081028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.081028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.499293 (E_RNA) where: Base-Base interactions energy: -268.353 where: short stacking energy: -100.848 Base-Backbone interact. energy: -0.757 local terms energy: -103.389425 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -19.479 flat angles P-C4'-P energy: -8.247 tors. eta vs tors. theta energy: -31.186 Dist. restrs. and SS energy: 11.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -360.637674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.637674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.303795 (E_RNA) where: Base-Base interactions energy: -257.742 where: short stacking energy: -102.428 Base-Backbone interact. energy: 0.516 local terms energy: -111.077518 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -25.582 Dist. restrs. and SS energy: 7.666 (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: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -384.407184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.407184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.088793 (E_RNA) where: Base-Base interactions energy: -279.712 where: short stacking energy: -107.070 Base-Backbone interact. energy: 1.654 local terms energy: -117.031283 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -10.988 tors. eta vs tors. theta energy: -29.182 Dist. restrs. and SS energy: 10.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -499.322543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.322543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.557348 (E_RNA) where: Base-Base interactions energy: -365.508 where: short stacking energy: -135.685 Base-Backbone interact. energy: -0.049 local terms energy: -140.428074 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -32.635 Dist. restrs. and SS energy: 6.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -487.873325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.873325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.341522 (E_RNA) where: Base-Base interactions energy: -356.955 where: short stacking energy: -127.293 Base-Backbone interact. energy: -0.202 local terms energy: -138.184343 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -33.828 Dist. restrs. and SS energy: 7.468 (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: 4 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -467.651907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.651907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.773717 (E_RNA) where: Base-Base interactions energy: -348.554 where: short stacking energy: -130.162 Base-Backbone interact. energy: 1.606 local terms energy: -131.825578 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -17.277 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -33.688 Dist. restrs. and SS energy: 11.122 (S_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: -429.696725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.696725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.715088 (E_RNA) where: Base-Base interactions energy: -302.452 where: short stacking energy: -114.114 Base-Backbone interact. energy: -1.359 local terms energy: -135.289069 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -28.326 Dist. restrs. and SS energy: 9.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -494.831015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.831015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.089778 (E_RNA) where: Base-Base interactions energy: -363.487 where: short stacking energy: -134.996 Base-Backbone interact. energy: -1.074 local terms energy: -133.528791 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -37.137 Dist. restrs. and SS energy: 3.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -440.520861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.520861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.734500 (E_RNA) where: Base-Base interactions energy: -330.849 where: short stacking energy: -119.206 Base-Backbone interact. energy: -1.724 local terms energy: -111.161438 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -21.620 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -31.639 Dist. restrs. and SS energy: 3.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -409.242169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.242169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.981912 (E_RNA) where: Base-Base interactions energy: -314.047 where: short stacking energy: -109.450 Base-Backbone interact. energy: -0.817 local terms energy: -99.118711 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -23.444 Dist. restrs. and SS energy: 4.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -404.150298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.150298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.972121 (E_RNA) where: Base-Base interactions energy: -293.058 where: short stacking energy: -114.078 Base-Backbone interact. energy: 0.134 local terms energy: -124.048303 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -29.167 Dist. restrs. and SS energy: 12.822 (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: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -395.810964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.810964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.784830 (E_RNA) where: Base-Base interactions energy: -287.661 where: short stacking energy: -105.977 Base-Backbone interact. energy: -0.527 local terms energy: -123.596917 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -23.067 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -29.785 Dist. restrs. and SS energy: 15.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -350.696430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.696430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.814964 (E_RNA) where: Base-Base interactions energy: -261.362 where: short stacking energy: -100.473 Base-Backbone interact. energy: 0.761 local terms energy: -105.213357 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -18.793 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -25.146 Dist. restrs. and SS energy: 15.119 (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: 8 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -503.435295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.435295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.577910 (E_RNA) where: Base-Base interactions energy: -367.019 where: short stacking energy: -128.182 Base-Backbone interact. energy: 0.281 local terms energy: -140.840298 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -36.393 Dist. restrs. and SS energy: 4.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -497.908098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.908098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.049046 (E_RNA) where: Base-Base interactions energy: -360.464 where: short stacking energy: -133.375 Base-Backbone interact. energy: 0.035 local terms energy: -144.619870 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -32.905 Dist. restrs. and SS energy: 7.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -461.846634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.846634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.662393 (E_RNA) where: Base-Base interactions energy: -334.517 where: short stacking energy: -123.620 Base-Backbone interact. energy: -1.195 local terms energy: -131.950143 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -31.477 Dist. restrs. and SS energy: 5.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -477.652927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.652927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.244917 (E_RNA) where: Base-Base interactions energy: -336.434 where: short stacking energy: -125.982 Base-Backbone interact. energy: -0.821 local terms energy: -144.989593 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -35.291 Dist. restrs. and SS energy: 4.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -421.540381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.540381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.719629 (E_RNA) where: Base-Base interactions energy: -301.489 where: short stacking energy: -111.273 Base-Backbone interact. energy: -0.878 local terms energy: -130.610578 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -27.122 Dist. restrs. and SS energy: 11.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -425.702698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.702698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.605955 (E_RNA) where: Base-Base interactions energy: -308.769 where: short stacking energy: -108.475 Base-Backbone interact. energy: 1.409 local terms energy: -123.246100 where: bonds (distance) C4'-P energy: -28.990 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -9.247 tors. eta vs tors. theta energy: -25.989 Dist. restrs. and SS energy: 4.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -414.528790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.528790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.090590 (E_RNA) where: Base-Base interactions energy: -300.709 where: short stacking energy: -112.551 Base-Backbone interact. energy: -1.843 local terms energy: -118.538285 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -29.292 Dist. restrs. and SS energy: 6.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -404.644421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.644421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.357301 (E_RNA) where: Base-Base interactions energy: -293.062 where: short stacking energy: -106.181 Base-Backbone interact. energy: -0.620 local terms energy: -121.674383 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -28.064 Dist. restrs. and SS energy: 10.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -376.716667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.716667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.959758 (E_RNA) where: Base-Base interactions energy: -280.129 where: short stacking energy: -107.829 Base-Backbone interact. energy: 1.455 local terms energy: -115.286252 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -21.534 Dist. restrs. and SS energy: 17.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -341.911335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.911335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.077071 (E_RNA) where: Base-Base interactions energy: -256.029 where: short stacking energy: -101.683 Base-Backbone interact. energy: -0.723 local terms energy: -99.325873 where: bonds (distance) C4'-P energy: -29.664 bonds (distance) P-C4' energy: -16.944 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -8.468 tors. eta vs tors. theta energy: -21.224 Dist. restrs. and SS energy: 14.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -499.568192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.568192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.397779 (E_RNA) where: Base-Base interactions energy: -364.478 where: short stacking energy: -136.183 Base-Backbone interact. energy: -1.228 local terms energy: -142.692199 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -31.987 Dist. restrs. and SS energy: 8.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -479.977649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.977649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.448664 (E_RNA) where: Base-Base interactions energy: -353.994 where: short stacking energy: -133.343 Base-Backbone interact. energy: -0.091 local terms energy: -131.364103 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -37.237 Dist. restrs. and SS energy: 5.471 (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: 6 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -508.393168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.393168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.866024 (E_RNA) where: Base-Base interactions energy: -373.507 where: short stacking energy: -138.213 Base-Backbone interact. energy: 0.990 local terms energy: -139.348994 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -37.479 Dist. restrs. and SS energy: 3.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -442.788488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.788488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.544769 (E_RNA) where: Base-Base interactions energy: -325.506 where: short stacking energy: -124.425 Base-Backbone interact. energy: -0.093 local terms energy: -129.946652 where: bonds (distance) C4'-P energy: -30.404 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -27.665 Dist. restrs. and SS energy: 12.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -473.807039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.807039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.368024 (E_RNA) where: Base-Base interactions energy: -355.334 where: short stacking energy: -130.783 Base-Backbone interact. energy: -0.550 local terms energy: -125.206489 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -38.726 Dist. restrs. and SS energy: 6.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -434.215707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.215707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.609287 (E_RNA) where: Base-Base interactions energy: -312.589 where: short stacking energy: -112.475 Base-Backbone interact. energy: -0.022 local terms energy: -124.997727 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -32.951 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -26.259 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: 7, replica: 2 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -433.301653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.301653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.476252 (E_RNA) where: Base-Base interactions energy: -328.303 where: short stacking energy: -126.106 Base-Backbone interact. energy: -0.598 local terms energy: -120.575193 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -32.887 Dist. restrs. and SS energy: 16.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -424.730120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.730120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.727329 (E_RNA) where: Base-Base interactions energy: -316.673 where: short stacking energy: -126.235 Base-Backbone interact. energy: 3.623 local terms energy: -124.677604 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -25.146 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -37.896 Dist. restrs. and SS energy: 12.997 (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: 1 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -361.884898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.884898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.249651 (E_RNA) where: Base-Base interactions energy: -276.795 where: short stacking energy: -99.139 Base-Backbone interact. energy: -0.042 local terms energy: -99.412239 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -14.408 flat angles P-C4'-P energy: -6.396 tors. eta vs tors. theta energy: -25.014 Dist. restrs. and SS energy: 14.365 (S_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: 14 Temperature: 1.350000 Total energy: -366.783971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.783971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.070518 (E_RNA) where: Base-Base interactions energy: -293.033 where: short stacking energy: -106.700 Base-Backbone interact. energy: -1.732 local terms energy: -92.305647 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -13.961 flat angles C4'-P-C4' energy: -17.636 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -21.932 Dist. restrs. and SS energy: 20.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -504.351058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.351058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.108365 (E_RNA) where: Base-Base interactions energy: -379.722 where: short stacking energy: -132.689 Base-Backbone interact. energy: -0.655 local terms energy: -132.730895 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -32.397 Dist. restrs. and SS energy: 8.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -538.767161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.767161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.282297 (E_RNA) where: Base-Base interactions energy: -392.704 where: short stacking energy: -146.065 Base-Backbone interact. energy: 0.205 local terms energy: -147.783546 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -40.556 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -487.763290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.763290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.307126 (E_RNA) where: Base-Base interactions energy: -354.948 where: short stacking energy: -140.058 Base-Backbone interact. energy: -0.230 local terms energy: -141.128679 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -36.814 Dist. restrs. and SS energy: 8.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -492.389890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.389890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.114180 (E_RNA) where: Base-Base interactions energy: -353.062 where: short stacking energy: -136.154 Base-Backbone interact. energy: -0.918 local terms energy: -146.133826 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -38.466 Dist. restrs. and SS energy: 7.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -442.213202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.213202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.103336 (E_RNA) where: Base-Base interactions energy: -326.616 where: short stacking energy: -120.510 Base-Backbone interact. energy: -0.988 local terms energy: -123.499435 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -8.232 tors. eta vs tors. theta energy: -28.146 Dist. restrs. and SS energy: 8.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -442.653477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.653477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.820670 (E_RNA) where: Base-Base interactions energy: -317.443 where: short stacking energy: -117.152 Base-Backbone interact. energy: -0.631 local terms energy: -134.746764 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -32.082 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -29.867 Dist. restrs. and SS energy: 10.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -427.611918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.611918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.581032 (E_RNA) where: Base-Base interactions energy: -308.678 where: short stacking energy: -116.955 Base-Backbone interact. energy: -1.364 local terms energy: -130.539446 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -32.777 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -27.976 Dist. restrs. and SS energy: 12.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -433.151232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.151232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.314270 (E_RNA) where: Base-Base interactions energy: -321.434 where: short stacking energy: -123.003 Base-Backbone interact. energy: 0.137 local terms energy: -123.018004 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -30.728 Dist. restrs. and SS energy: 11.163 (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: 1 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -383.749508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.749508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.954776 (E_RNA) where: Base-Base interactions energy: -307.431 where: short stacking energy: -123.580 Base-Backbone interact. energy: -1.195 local terms energy: -90.329459 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -4.969 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -26.205 Dist. restrs. and SS energy: 15.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -368.090220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.090220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.406363 (E_RNA) where: Base-Base interactions energy: -298.891 where: short stacking energy: -108.583 Base-Backbone interact. energy: 2.925 local terms energy: -84.440914 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -16.249 flat angles C4'-P-C4' energy: -19.576 flat angles P-C4'-P energy: -2.869 tors. eta vs tors. theta energy: -25.958 Dist. restrs. and SS energy: 12.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -538.749950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.749950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.797632 (E_RNA) where: Base-Base interactions energy: -388.162 where: short stacking energy: -144.093 Base-Backbone interact. energy: -1.460 local terms energy: -153.175769 where: bonds (distance) C4'-P energy: -33.960 bonds (distance) P-C4' energy: -32.433 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -39.856 Dist. restrs. and SS energy: 4.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -497.259558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.259558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.975551 (E_RNA) where: Base-Base interactions energy: -378.340 where: short stacking energy: -141.640 Base-Backbone interact. energy: -0.343 local terms energy: -127.292446 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -32.493 Dist. restrs. and SS energy: 8.716 (S_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: 16 Temperature: 1.000000 Total energy: -499.631851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.631851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.460577 (E_RNA) where: Base-Base interactions energy: -366.147 where: short stacking energy: -140.034 Base-Backbone interact. energy: -0.721 local terms energy: -140.593150 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -36.866 Dist. restrs. and SS energy: 7.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -474.090490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.090490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.540365 (E_RNA) where: Base-Base interactions energy: -348.756 where: short stacking energy: -133.485 Base-Backbone interact. energy: -0.422 local terms energy: -132.362301 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -38.354 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: 5, replica: 2 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -431.572499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.572499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.189801 (E_RNA) where: Base-Base interactions energy: -326.870 where: short stacking energy: -125.833 Base-Backbone interact. energy: -0.394 local terms energy: -115.925801 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: -31.175 Dist. restrs. and SS energy: 11.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -442.282809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.282809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.876080 (E_RNA) where: Base-Base interactions energy: -329.791 where: short stacking energy: -125.291 Base-Backbone interact. energy: -1.787 local terms energy: -117.298688 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -18.523 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -30.791 Dist. restrs. and SS energy: 6.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -402.840403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.840403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.668574 (E_RNA) where: Base-Base interactions energy: -304.039 where: short stacking energy: -113.548 Base-Backbone interact. energy: 1.018 local terms energy: -116.647811 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -25.520 Dist. restrs. and SS energy: 16.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -398.323885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.323885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.218636 (E_RNA) where: Base-Base interactions energy: -300.466 where: short stacking energy: -112.026 Base-Backbone interact. energy: 3.975 local terms energy: -107.727542 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -10.029 tors. eta vs tors. theta energy: -26.601 Dist. restrs. and SS energy: 5.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -369.064192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.064192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.341438 (E_RNA) where: Base-Base interactions energy: -282.045 where: short stacking energy: -110.611 Base-Backbone interact. energy: -1.347 local terms energy: -106.949845 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -24.748 Dist. restrs. and SS energy: 21.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -362.138311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.138311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.959974 (E_RNA) where: Base-Base interactions energy: -278.888 where: short stacking energy: -104.732 Base-Backbone interact. energy: 1.212 local terms energy: -97.284279 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -9.442 tors. eta vs tors. theta energy: -18.522 Dist. restrs. and SS energy: 12.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -539.481837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.481837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.480349 (E_RNA) where: Base-Base interactions energy: -400.181 where: short stacking energy: -153.529 Base-Backbone interact. energy: 1.441 local terms energy: -142.740661 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -38.392 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -513.672837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.672837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.564960 (E_RNA) where: Base-Base interactions energy: -370.803 where: short stacking energy: -140.223 Base-Backbone interact. energy: -0.654 local terms energy: -145.107329 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -38.420 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -473.742817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.742817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.844866 (E_RNA) where: Base-Base interactions energy: -349.098 where: short stacking energy: -122.016 Base-Backbone interact. energy: -0.749 local terms energy: -128.997513 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -32.238 Dist. restrs. and SS energy: 5.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -466.747808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.747808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.937500 (E_RNA) where: Base-Base interactions energy: -334.608 where: short stacking energy: -128.313 Base-Backbone interact. energy: -0.030 local terms energy: -134.299652 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -31.208 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: 5, replica: 8 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -455.562034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.562034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.760118 (E_RNA) where: Base-Base interactions energy: -339.415 where: short stacking energy: -113.991 Base-Backbone interact. energy: -0.178 local terms energy: -121.167656 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -20.627 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -32.077 Dist. restrs. and SS energy: 5.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -423.448253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.448253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.854749 (E_RNA) where: Base-Base interactions energy: -314.551 where: short stacking energy: -118.043 Base-Backbone interact. energy: -0.892 local terms energy: -115.411766 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -26.226 Dist. restrs. and SS energy: 7.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -440.543731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.543731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.462595 (E_RNA) where: Base-Base interactions energy: -326.471 where: short stacking energy: -128.138 Base-Backbone interact. energy: -0.498 local terms energy: -126.493868 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -35.554 Dist. restrs. and SS energy: 12.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -398.903533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.903533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.297183 (E_RNA) where: Base-Base interactions energy: -290.173 where: short stacking energy: -110.112 Base-Backbone interact. energy: -1.152 local terms energy: -117.971894 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -22.621 Dist. restrs. and SS energy: 10.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -350.459451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.459451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.680044 (E_RNA) where: Base-Base interactions energy: -267.085 where: short stacking energy: -95.358 Base-Backbone interact. energy: -1.125 local terms energy: -95.469430 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -18.436 flat angles P-C4'-P energy: -11.550 tors. eta vs tors. theta energy: -17.233 Dist. restrs. and SS energy: 13.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -377.421657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.421657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.573586 (E_RNA) where: Base-Base interactions energy: -266.256 where: short stacking energy: -101.475 Base-Backbone interact. energy: -2.122 local terms energy: -118.195672 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -20.585 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -26.195 Dist. restrs. and SS energy: 9.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -537.126744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.126744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.829403 (E_RNA) where: Base-Base interactions energy: -390.205 where: short stacking energy: -145.133 Base-Backbone interact. energy: 2.141 local terms energy: -151.765786 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -41.808 Dist. restrs. and SS energy: 2.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -530.974141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.974141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.940336 (E_RNA) where: Base-Base interactions energy: -392.502 where: short stacking energy: -149.048 Base-Backbone interact. energy: 3.617 local terms energy: -144.055488 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -39.140 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -487.201249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.201249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.642702 (E_RNA) where: Base-Base interactions energy: -355.204 where: short stacking energy: -130.276 Base-Backbone interact. energy: -0.582 local terms energy: -135.856260 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -32.408 Dist. restrs. and SS energy: 4.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -475.636291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.636291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.758202 (E_RNA) where: Base-Base interactions energy: -370.033 where: short stacking energy: -131.086 Base-Backbone interact. energy: -0.123 local terms energy: -110.846704 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -29.717 Dist. restrs. and SS energy: 5.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -473.708991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.708991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.434826 (E_RNA) where: Base-Base interactions energy: -351.527 where: short stacking energy: -130.519 Base-Backbone interact. energy: -0.036 local terms energy: -125.871879 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -33.285 Dist. restrs. and SS energy: 3.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -437.158498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.158498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.560248 (E_RNA) where: Base-Base interactions energy: -341.861 where: short stacking energy: -122.071 Base-Backbone interact. energy: -0.714 local terms energy: -99.984945 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -11.943 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -27.609 Dist. restrs. and SS energy: 5.402 (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: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -441.809622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.809622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.890188 (E_RNA) where: Base-Base interactions energy: -333.038 where: short stacking energy: -129.387 Base-Backbone interact. energy: 0.622 local terms energy: -125.474423 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -30.764 Dist. restrs. and SS energy: 16.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -373.154287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.154287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.905740 (E_RNA) where: Base-Base interactions energy: -270.660 where: short stacking energy: -97.442 Base-Backbone interact. energy: 0.466 local terms energy: -110.711196 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -22.395 Dist. restrs. and SS energy: 7.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -448.702509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.702509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.580508 (E_RNA) where: Base-Base interactions energy: -338.790 where: short stacking energy: -130.008 Base-Backbone interact. energy: -1.660 local terms energy: -117.130079 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -17.200 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -35.313 Dist. restrs. and SS energy: 8.878 (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: 9 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -352.678126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.678126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.293713 (E_RNA) where: Base-Base interactions energy: -272.515 where: short stacking energy: -105.666 Base-Backbone interact. energy: -1.306 local terms energy: -98.472535 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -20.071 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -18.388 Dist. restrs. and SS energy: 19.616 (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: 5 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -524.236003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.236003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.485284 (E_RNA) where: Base-Base interactions energy: -375.767 where: short stacking energy: -143.084 Base-Backbone interact. energy: -1.583 local terms energy: -155.135508 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -40.572 Dist. restrs. and SS energy: 8.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -541.800039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.800039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.666072 (E_RNA) where: Base-Base interactions energy: -394.743 where: short stacking energy: -143.241 Base-Backbone interact. energy: -0.602 local terms energy: -147.321275 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -41.381 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -483.720562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.720562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.175002 (E_RNA) where: Base-Base interactions energy: -360.130 where: short stacking energy: -140.072 Base-Backbone interact. energy: 1.083 local terms energy: -136.127478 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -38.361 Dist. restrs. and SS energy: 11.454 (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: 8 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -460.989010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.989010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.004774 (E_RNA) where: Base-Base interactions energy: -347.084 where: short stacking energy: -129.221 Base-Backbone interact. energy: -0.070 local terms energy: -119.851053 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -21.173 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -32.132 Dist. restrs. and SS energy: 6.016 (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: 7 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -474.333621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.333621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.487108 (E_RNA) where: Base-Base interactions energy: -354.839 where: short stacking energy: -129.448 Base-Backbone interact. energy: -0.356 local terms energy: -124.943202 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -34.511 Dist. restrs. and SS energy: 5.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -451.143134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.143134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.271452 (E_RNA) where: Base-Base interactions energy: -332.150 where: short stacking energy: -129.334 Base-Backbone interact. energy: -1.826 local terms energy: -127.295454 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -35.969 Dist. restrs. and SS energy: 10.128 (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: 4 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -413.523294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.523294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.319626 (E_RNA) where: Base-Base interactions energy: -300.991 where: short stacking energy: -109.478 Base-Backbone interact. energy: 5.511 local terms energy: -130.248519 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -31.674 Dist. restrs. and SS energy: 11.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -483.096356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.096356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.130093 (E_RNA) where: Base-Base interactions energy: -365.965 where: short stacking energy: -135.190 Base-Backbone interact. energy: 0.407 local terms energy: -122.572794 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -11.329 tors. eta vs tors. theta energy: -36.991 Dist. restrs. and SS energy: 5.034 (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: 3 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -342.315550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.315550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.889803 (E_RNA) where: Base-Base interactions energy: -243.104 where: short stacking energy: -81.049 Base-Backbone interact. energy: -0.782 local terms energy: -105.004328 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -14.410 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -19.650 Dist. restrs. and SS energy: 6.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -359.329353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.329353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.408904 (E_RNA) where: Base-Base interactions energy: -260.894 where: short stacking energy: -95.441 Base-Backbone interact. energy: -1.118 local terms energy: -106.397459 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -21.764 Dist. restrs. and SS energy: 9.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -564.274045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.274045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.693012 (E_RNA) where: Base-Base interactions energy: -414.633 where: short stacking energy: -154.175 Base-Backbone interact. energy: 0.229 local terms energy: -150.289220 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -43.577 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -523.068432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.068432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.903199 (E_RNA) where: Base-Base interactions energy: -380.995 where: short stacking energy: -140.315 Base-Backbone interact. energy: -0.925 local terms energy: -145.982638 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -41.388 Dist. restrs. and SS energy: 4.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -498.651653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.651653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.428350 (E_RNA) where: Base-Base interactions energy: -369.766 where: short stacking energy: -134.669 Base-Backbone interact. energy: 1.776 local terms energy: -136.438004 where: bonds (distance) C4'-P energy: -32.596 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -34.717 Dist. restrs. and SS energy: 5.777 (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: 8 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -474.831196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.831196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.491470 (E_RNA) where: Base-Base interactions energy: -342.729 where: short stacking energy: -136.840 Base-Backbone interact. energy: -0.425 local terms energy: -142.337300 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -34.299 Dist. restrs. and SS energy: 10.660 (S_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: 20 Temperature: 1.100000 Total energy: -473.157938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.157938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.547967 (E_RNA) where: Base-Base interactions energy: -356.460 where: short stacking energy: -143.915 Base-Backbone interact. energy: 0.163 local terms energy: -130.251745 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -33.264 Dist. restrs. and SS energy: 13.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -462.863667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.863667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.543394 (E_RNA) where: Base-Base interactions energy: -355.034 where: short stacking energy: -121.514 Base-Backbone interact. energy: -0.153 local terms energy: -117.091073 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -31.053 Dist. restrs. and SS energy: 7.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.735 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -475.980164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.980164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.299747 (E_RNA) where: Base-Base interactions energy: -365.372 where: short stacking energy: -139.463 Base-Backbone interact. energy: -0.524 local terms energy: -118.403397 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -10.641 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -37.988 Dist. restrs. and SS energy: 8.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -446.404172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.404172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.914365 (E_RNA) where: Base-Base interactions energy: -339.368 where: short stacking energy: -119.627 Base-Backbone interact. energy: 1.105 local terms energy: -115.882280 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -31.233 Dist. restrs. and SS energy: 7.510 (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: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -373.723198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.723198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.495012 (E_RNA) where: Base-Base interactions energy: -279.017 where: short stacking energy: -104.177 Base-Backbone interact. energy: -0.560 local terms energy: -105.917569 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -22.785 Dist. restrs. and SS energy: 11.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -342.596960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.596960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.434299 (E_RNA) where: Base-Base interactions energy: -262.900 where: short stacking energy: -91.884 Base-Backbone interact. energy: 0.000 local terms energy: -89.535190 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -17.299 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -16.403 Dist. restrs. and SS energy: 9.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -563.394069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.394069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.909796 (E_RNA) where: Base-Base interactions energy: -419.318 where: short stacking energy: -152.544 Base-Backbone interact. energy: 2.043 local terms energy: -146.635236 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -42.740 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -506.941443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.941443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.036714 (E_RNA) where: Base-Base interactions energy: -370.226 where: short stacking energy: -143.740 Base-Backbone interact. energy: -0.609 local terms energy: -142.201810 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -39.387 Dist. restrs. and SS energy: 6.095 (S_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: 21 Temperature: 1.000000 Total energy: -500.754146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.754146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.303813 (E_RNA) where: Base-Base interactions energy: -366.750 where: short stacking energy: -144.021 Base-Backbone interact. energy: 0.067 local terms energy: -140.620259 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -37.231 Dist. restrs. and SS energy: 6.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -498.473997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.473997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.528309 (E_RNA) where: Base-Base interactions energy: -356.692 where: short stacking energy: -139.489 Base-Backbone interact. energy: -1.144 local terms energy: -147.692195 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -39.397 Dist. restrs. and SS energy: 7.054 (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: 8 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -481.609616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.609616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.896403 (E_RNA) where: Base-Base interactions energy: -348.971 where: short stacking energy: -123.662 Base-Backbone interact. energy: -0.298 local terms energy: -138.627089 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -36.163 Dist. restrs. and SS energy: 6.287 (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: 1 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -488.282981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.282981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.234294 (E_RNA) where: Base-Base interactions energy: -360.614 where: short stacking energy: -136.504 Base-Backbone interact. energy: -0.651 local terms energy: -132.968731 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -34.930 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: 7, replica: 7 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -434.050631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.050631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.513790 (E_RNA) where: Base-Base interactions energy: -323.849 where: short stacking energy: -111.127 Base-Backbone interact. energy: -0.117 local terms energy: -117.547678 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -31.439 Dist. restrs. and SS energy: 7.463 (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: 4 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -457.367207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.367207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.640078 (E_RNA) where: Base-Base interactions energy: -340.982 where: short stacking energy: -134.713 Base-Backbone interact. energy: -1.235 local terms energy: -127.072522 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -36.789 Dist. restrs. and SS energy: 11.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -402.635399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.635399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.647617 (E_RNA) where: Base-Base interactions energy: -306.914 where: short stacking energy: -120.234 Base-Backbone interact. energy: -0.517 local terms energy: -102.216775 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -15.620 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: -22.742 Dist. restrs. and SS energy: 7.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -386.959578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.959578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.651403 (E_RNA) where: Base-Base interactions energy: -279.177 where: short stacking energy: -97.187 Base-Backbone interact. energy: 4.328 local terms energy: -118.802436 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -24.085 Dist. restrs. and SS energy: 6.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -562.964002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.964002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.243265 (E_RNA) where: Base-Base interactions energy: -408.501 where: short stacking energy: -149.525 Base-Backbone interact. energy: 1.527 local terms energy: -156.269492 where: bonds (distance) C4'-P energy: -31.688 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -45.746 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: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -510.328933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.328933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.959964 (E_RNA) where: Base-Base interactions energy: -372.000 where: short stacking energy: -143.998 Base-Backbone interact. energy: -0.786 local terms energy: -141.173700 where: bonds (distance) C4'-P energy: -33.565 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -36.493 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: 3, replica: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -508.037588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.037588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.196034 (E_RNA) where: Base-Base interactions energy: -371.345 where: short stacking energy: -138.894 Base-Backbone interact. energy: -1.206 local terms energy: -142.645574 where: bonds (distance) C4'-P energy: -30.460 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -38.422 Dist. restrs. and SS energy: 7.158 (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: 22 Temperature: 1.050000 Total energy: -467.743563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.743563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.822870 (E_RNA) where: Base-Base interactions energy: -343.122 where: short stacking energy: -133.948 Base-Backbone interact. energy: 0.919 local terms energy: -136.620466 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -37.199 Dist. restrs. and SS energy: 11.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -494.907323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.907323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.408770 (E_RNA) where: Base-Base interactions energy: -368.664 where: short stacking energy: -136.300 Base-Backbone interact. energy: -0.621 local terms energy: -132.123722 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -34.844 Dist. restrs. and SS energy: 6.501 (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: 8 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -483.331688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.331688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.333137 (E_RNA) where: Base-Base interactions energy: -358.637 where: short stacking energy: -141.235 Base-Backbone interact. energy: -0.307 local terms energy: -131.388989 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -38.166 Dist. restrs. and SS energy: 7.001 (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: 4 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -467.344269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.344269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.230398 (E_RNA) where: Base-Base interactions energy: -332.672 where: short stacking energy: -126.433 Base-Backbone interact. energy: -0.805 local terms energy: -140.240270 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -37.177 Dist. restrs. and SS energy: 4.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.487 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -435.221097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.221097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.159660 (E_RNA) where: Base-Base interactions energy: -326.833 where: short stacking energy: -112.225 Base-Backbone interact. energy: -0.180 local terms energy: -113.146228 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -28.047 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: 9, replica: 3 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -372.102260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.102260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.512782 (E_RNA) where: Base-Base interactions energy: -271.971 where: short stacking energy: -106.684 Base-Backbone interact. energy: 9.284 local terms energy: -116.826021 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -20.256 Dist. restrs. and SS energy: 7.411 (S_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: 22 Temperature: 1.350000 Total energy: -377.473072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.473072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.366410 (E_RNA) where: Base-Base interactions energy: -277.797 where: short stacking energy: -104.457 Base-Backbone interact. energy: -1.083 local terms energy: -108.486717 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -10.134 tors. eta vs tors. theta energy: -27.341 Dist. restrs. and SS energy: 9.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -575.317388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.317388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.811655 (E_RNA) where: Base-Base interactions energy: -421.378 where: short stacking energy: -153.437 Base-Backbone interact. energy: -0.425 local terms energy: -154.008383 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -42.928 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -522.042823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.042823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.145738 (E_RNA) where: Base-Base interactions energy: -381.653 where: short stacking energy: -148.744 Base-Backbone interact. energy: -1.023 local terms energy: -146.469271 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -38.164 Dist. restrs. and SS energy: 7.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -520.754810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.754810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.743861 (E_RNA) where: Base-Base interactions energy: -391.025 where: short stacking energy: -144.745 Base-Backbone interact. energy: -0.853 local terms energy: -132.865278 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -38.266 Dist. restrs. and SS energy: 3.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -507.145964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.145964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.813911 (E_RNA) where: Base-Base interactions energy: -371.522 where: short stacking energy: -137.708 Base-Backbone interact. energy: 2.575 local terms energy: -141.867247 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -37.675 Dist. restrs. and SS energy: 3.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -470.139452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.139452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.908738 (E_RNA) where: Base-Base interactions energy: -349.284 where: short stacking energy: -132.961 Base-Backbone interact. energy: 2.794 local terms energy: -128.419204 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -24.044 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: -35.322 Dist. restrs. and SS energy: 4.769 (S_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: 23 Temperature: 1.150000 Total energy: -473.482229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.482229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.832046 (E_RNA) where: Base-Base interactions energy: -351.470 where: short stacking energy: -128.851 Base-Backbone interact. energy: -0.027 local terms energy: -127.335127 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -33.514 Dist. restrs. and SS energy: 5.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -482.589805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.589805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.594264 (E_RNA) where: Base-Base interactions energy: -356.164 where: short stacking energy: -141.642 Base-Backbone interact. energy: -0.106 local terms energy: -132.324380 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -37.596 Dist. restrs. and SS energy: 6.004 (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: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -452.127475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.127475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.506180 (E_RNA) where: Base-Base interactions energy: -334.163 where: short stacking energy: -109.096 Base-Backbone interact. energy: -1.704 local terms energy: -117.639286 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -30.565 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -383.369087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.369087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.178557 (E_RNA) where: Base-Base interactions energy: -288.697 where: short stacking energy: -98.320 Base-Backbone interact. energy: 0.889 local terms energy: -106.369859 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -19.113 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -27.045 Dist. restrs. and SS energy: 10.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -372.009990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.009990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.284215 (E_RNA) where: Base-Base interactions energy: -298.323 where: short stacking energy: -113.967 Base-Backbone interact. energy: 3.148 local terms energy: -90.109722 where: bonds (distance) C4'-P energy: -11.956 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -16.947 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -21.440 Dist. restrs. and SS energy: 13.274 (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: 6 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -557.007967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.007967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.586038 (E_RNA) where: Base-Base interactions energy: -408.281 where: short stacking energy: -152.947 Base-Backbone interact. energy: 0.663 local terms energy: -149.967326 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -44.170 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: 2, replica: 2 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -516.792081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.792081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.326891 (E_RNA) where: Base-Base interactions energy: -378.198 where: short stacking energy: -141.250 Base-Backbone interact. energy: -0.699 local terms energy: -143.429438 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -34.748 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -38.287 Dist. restrs. and SS energy: 5.535 (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: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -516.829584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.829584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.076536 (E_RNA) where: Base-Base interactions energy: -384.487 where: short stacking energy: -142.358 Base-Backbone interact. energy: 0.138 local terms energy: -138.728334 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -38.736 Dist. restrs. and SS energy: 6.247 (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: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -499.967819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.967819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.982887 (E_RNA) where: Base-Base interactions energy: -357.045 where: short stacking energy: -128.733 Base-Backbone interact. energy: -1.032 local terms energy: -147.905186 where: bonds (distance) C4'-P energy: -34.408 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -37.485 Dist. restrs. and SS energy: 6.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -463.907565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.907565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.529842 (E_RNA) where: Base-Base interactions energy: -343.222 where: short stacking energy: -133.147 Base-Backbone interact. energy: -0.812 local terms energy: -126.495380 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -36.875 Dist. restrs. and SS energy: 6.622 (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: 4 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -474.266647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.266647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.002822 (E_RNA) where: Base-Base interactions energy: -343.293 where: short stacking energy: -136.723 Base-Backbone interact. energy: -1.409 local terms energy: -140.300429 where: bonds (distance) C4'-P energy: -30.411 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -37.456 Dist. restrs. and SS energy: 10.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -495.773046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.773046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.406535 (E_RNA) where: Base-Base interactions energy: -364.620 where: short stacking energy: -132.263 Base-Backbone interact. energy: -0.339 local terms energy: -136.447618 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -35.764 Dist. restrs. and SS energy: 5.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -436.781050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.781050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.395891 (E_RNA) where: Base-Base interactions energy: -321.632 where: short stacking energy: -113.714 Base-Backbone interact. energy: -0.343 local terms energy: -119.420839 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -17.877 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -29.893 Dist. restrs. and SS energy: 4.615 (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: 9 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -393.761593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.761593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.348343 (E_RNA) where: Base-Base interactions energy: -283.992 where: short stacking energy: -103.512 Base-Backbone interact. energy: -0.807 local terms energy: -117.549136 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -29.338 Dist. restrs. and SS energy: 8.587 (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: 3 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -359.902849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.902849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.695354 (E_RNA) where: Base-Base interactions energy: -275.891 where: short stacking energy: -101.457 Base-Backbone interact. energy: -1.479 local terms energy: -100.324830 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -25.159 Dist. restrs. and SS energy: 17.793 (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: 6 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -562.978356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.978356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.781787 (E_RNA) where: Base-Base interactions energy: -410.320 where: short stacking energy: -153.096 Base-Backbone interact. energy: 1.549 local terms energy: -155.011249 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -45.626 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: 2, replica: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -526.429720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.429720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.724155 (E_RNA) where: Base-Base interactions energy: -385.618 where: short stacking energy: -144.659 Base-Backbone interact. energy: -0.677 local terms energy: -142.429048 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -39.691 Dist. restrs. and SS energy: 2.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -499.511420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.511420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.155485 (E_RNA) where: Base-Base interactions energy: -368.132 where: short stacking energy: -137.843 Base-Backbone interact. energy: -0.673 local terms energy: -137.350468 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -39.372 Dist. restrs. and SS energy: 6.644 (S_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: -513.612315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.612315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.090856 (E_RNA) where: Base-Base interactions energy: -388.288 where: short stacking energy: -141.317 Base-Backbone interact. energy: -0.721 local terms energy: -127.081579 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -36.023 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: 5, replica: 10 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -465.104829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.104829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.578766 (E_RNA) where: Base-Base interactions energy: -349.671 where: short stacking energy: -138.797 Base-Backbone interact. energy: -0.776 local terms energy: -126.186092 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -34.886 Dist. restrs. and SS energy: 10.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -484.136438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.136438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.666798 (E_RNA) where: Base-Base interactions energy: -355.058 where: short stacking energy: -139.214 Base-Backbone interact. energy: 0.952 local terms energy: -134.561190 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -39.558 Dist. restrs. and SS energy: 4.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -467.198946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.198946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.100887 (E_RNA) where: Base-Base interactions energy: -349.667 where: short stacking energy: -130.993 Base-Backbone interact. energy: -0.442 local terms energy: -126.089158 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -35.147 Dist. restrs. and SS energy: 8.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -427.791397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.791397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.382852 (E_RNA) where: Base-Base interactions energy: -300.995 where: short stacking energy: -109.640 Base-Backbone interact. energy: -0.566 local terms energy: -130.822101 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -34.407 Dist. restrs. and SS energy: 4.591 (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: 25 Temperature: 1.300000 Total energy: -385.284426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.284426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.141099 (E_RNA) where: Base-Base interactions energy: -286.596 where: short stacking energy: -95.470 Base-Backbone interact. energy: -0.431 local terms energy: -110.114819 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -19.295 Dist. restrs. and SS energy: 11.857 (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: 3 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -375.791545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.791545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.801965 (E_RNA) where: Base-Base interactions energy: -282.145 where: short stacking energy: -106.116 Base-Backbone interact. energy: 0.267 local terms energy: -104.924570 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -18.530 Dist. restrs. and SS energy: 11.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -569.430819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.430819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.710946 (E_RNA) where: Base-Base interactions energy: -419.699 where: short stacking energy: -157.518 Base-Backbone interact. energy: 2.152 local terms energy: -152.163489 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -44.630 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: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -530.335770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.335770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.424876 (E_RNA) where: Base-Base interactions energy: -386.015 where: short stacking energy: -145.616 Base-Backbone interact. energy: -1.544 local terms energy: -147.865919 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -37.901 Dist. restrs. and SS energy: 5.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -512.728780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.728780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.974579 (E_RNA) where: Base-Base interactions energy: -386.707 where: short stacking energy: -145.634 Base-Backbone interact. energy: -0.796 local terms energy: -128.471306 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -34.581 Dist. restrs. and SS energy: 3.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -500.347538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.347538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.388627 (E_RNA) where: Base-Base interactions energy: -364.816 where: short stacking energy: -142.227 Base-Backbone interact. energy: 1.705 local terms energy: -143.277932 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -40.752 Dist. restrs. and SS energy: 6.041 (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: 26 Temperature: 1.100000 Total energy: -499.167453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.167453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.303158 (E_RNA) where: Base-Base interactions energy: -366.114 where: short stacking energy: -139.923 Base-Backbone interact. energy: -0.616 local terms energy: -134.573325 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -34.068 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -463.945427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.945427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.106584 (E_RNA) where: Base-Base interactions energy: -340.660 where: short stacking energy: -129.914 Base-Backbone interact. energy: -0.508 local terms energy: -136.938972 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -31.845 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -34.132 Dist. restrs. and SS energy: 14.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -469.199722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.199722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.161714 (E_RNA) where: Base-Base interactions energy: -356.674 where: short stacking energy: -132.753 Base-Backbone interact. energy: 2.838 local terms energy: -123.325230 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -11.696 tors. eta vs tors. theta energy: -35.796 Dist. restrs. and SS energy: 7.962 (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: 7 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -428.282893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.282893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.080080 (E_RNA) where: Base-Base interactions energy: -322.731 where: short stacking energy: -111.472 Base-Backbone interact. energy: -0.601 local terms energy: -112.747459 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -31.702 Dist. restrs. and SS energy: 7.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -394.234785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.234785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.712875 (E_RNA) where: Base-Base interactions energy: -299.080 where: short stacking energy: -103.092 Base-Backbone interact. energy: 1.708 local terms energy: -107.340214 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -23.782 Dist. restrs. and SS energy: 10.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -365.973269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.973269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.702711 (E_RNA) where: Base-Base interactions energy: -274.928 where: short stacking energy: -97.395 Base-Backbone interact. energy: 3.016 local terms energy: -103.791705 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -22.464 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -22.770 Dist. restrs. and SS energy: 9.729 (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: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -568.791096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.791096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.490076 (E_RNA) where: Base-Base interactions energy: -407.755 where: short stacking energy: -154.037 Base-Backbone interact. energy: 1.990 local terms energy: -164.725632 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -28.361 tors. eta vs tors. theta energy: -45.103 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -531.572105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.572105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.627882 (E_RNA) where: Base-Base interactions energy: -393.571 where: short stacking energy: -146.671 Base-Backbone interact. energy: -2.088 local terms energy: -138.968573 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -33.907 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -35.903 Dist. restrs. and SS energy: 3.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -519.895730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.895730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.664442 (E_RNA) where: Base-Base interactions energy: -375.264 where: short stacking energy: -146.141 Base-Backbone interact. energy: -0.795 local terms energy: -151.605180 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -40.590 Dist. restrs. and SS energy: 7.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -508.762043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.762043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.765645 (E_RNA) where: Base-Base interactions energy: -373.144 where: short stacking energy: -136.390 Base-Backbone interact. energy: -0.497 local terms energy: -139.124780 where: bonds (distance) C4'-P energy: -31.572 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -40.861 Dist. restrs. and SS energy: 4.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -513.870803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.870803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.578490 (E_RNA) where: Base-Base interactions energy: -375.525 where: short stacking energy: -142.060 Base-Backbone interact. energy: -0.641 local terms energy: -140.412636 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -40.142 Dist. restrs. and SS energy: 2.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -491.148730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.148730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.284488 (E_RNA) where: Base-Base interactions energy: -370.236 where: short stacking energy: -146.816 Base-Backbone interact. energy: -0.760 local terms energy: -126.326305 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -36.938 Dist. restrs. and SS energy: 6.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -462.295714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.295714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.336914 (E_RNA) where: Base-Base interactions energy: -340.576 where: short stacking energy: -135.096 Base-Backbone interact. energy: -1.060 local terms energy: -133.700971 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -36.268 Dist. restrs. and SS energy: 13.041 (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: 7 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -428.151170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.151170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.736760 (E_RNA) where: Base-Base interactions energy: -319.798 where: short stacking energy: -120.597 Base-Backbone interact. energy: -0.258 local terms energy: -120.680650 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -27.266 Dist. restrs. and SS energy: 12.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -378.824881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.824881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.351923 (E_RNA) where: Base-Base interactions energy: -273.326 where: short stacking energy: -108.195 Base-Backbone interact. energy: -1.329 local terms energy: -120.696516 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -24.475 Dist. restrs. and SS energy: 16.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -360.814524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.814524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.317756 (E_RNA) where: Base-Base interactions energy: -263.042 where: short stacking energy: -95.257 Base-Backbone interact. energy: -1.287 local terms energy: -105.989170 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -17.523 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -22.429 Dist. restrs. and SS energy: 9.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -540.576731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.576731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.164067 (E_RNA) where: Base-Base interactions energy: -406.637 where: short stacking energy: -146.236 Base-Backbone interact. energy: -0.653 local terms energy: -138.874048 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -32.711 Dist. restrs. and SS energy: 5.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -570.770243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.770243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.011650 (E_RNA) where: Base-Base interactions energy: -418.482 where: short stacking energy: -156.991 Base-Backbone interact. energy: 0.244 local terms energy: -152.774180 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -47.067 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: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -512.860612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.860612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.690455 (E_RNA) where: Base-Base interactions energy: -378.371 where: short stacking energy: -142.961 Base-Backbone interact. energy: -0.912 local terms energy: -137.408051 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -37.701 Dist. restrs. and SS energy: 3.830 (S_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: 28 Temperature: 1.050000 Total energy: -509.046529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.046529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.914940 (E_RNA) where: Base-Base interactions energy: -362.768 where: short stacking energy: -129.195 Base-Backbone interact. energy: -0.676 local terms energy: -149.470958 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -34.759 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -40.090 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: 5, replica: 4 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -508.899882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.899882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.684691 (E_RNA) where: Base-Base interactions energy: -371.841 where: short stacking energy: -140.605 Base-Backbone interact. energy: -0.689 local terms energy: -143.154642 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -36.377 Dist. restrs. and SS energy: 6.785 (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: 8 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -492.663803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.663803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.941028 (E_RNA) where: Base-Base interactions energy: -363.452 where: short stacking energy: -131.218 Base-Backbone interact. energy: -0.495 local terms energy: -131.993629 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -35.344 Dist. restrs. and SS energy: 3.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -462.924818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.924818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.926096 (E_RNA) where: Base-Base interactions energy: -346.081 where: short stacking energy: -132.492 Base-Backbone interact. energy: -0.691 local terms energy: -126.154961 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -36.354 Dist. restrs. and SS energy: 10.001 (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: 7 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -441.888086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.888086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.236702 (E_RNA) where: Base-Base interactions energy: -327.972 where: short stacking energy: -113.389 Base-Backbone interact. energy: 0.050 local terms energy: -121.314075 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -25.971 Dist. restrs. and SS energy: 7.349 (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: 3 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -403.541761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.541761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.322071 (E_RNA) where: Base-Base interactions energy: -303.374 where: short stacking energy: -106.187 Base-Backbone interact. energy: 0.545 local terms energy: -109.492718 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -28.777 Dist. restrs. and SS energy: 8.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -381.273492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.273492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.167537 (E_RNA) where: Base-Base interactions energy: -272.688 where: short stacking energy: -105.401 Base-Backbone interact. energy: 0.418 local terms energy: -124.896964 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -30.350 Dist. restrs. and SS energy: 15.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -530.770691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.770691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.169116 (E_RNA) where: Base-Base interactions energy: -403.681 where: short stacking energy: -145.579 Base-Backbone interact. energy: 0.992 local terms energy: -131.480196 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -37.510 Dist. restrs. and SS energy: 3.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -524.339130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.339130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.821773 (E_RNA) where: Base-Base interactions energy: -391.143 where: short stacking energy: -146.838 Base-Backbone interact. energy: 2.158 local terms energy: -138.836282 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -42.207 Dist. restrs. and SS energy: 3.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -561.849022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.849022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.546313 (E_RNA) where: Base-Base interactions energy: -405.992 where: short stacking energy: -150.588 Base-Backbone interact. energy: -0.507 local terms energy: -156.046588 where: bonds (distance) C4'-P energy: -31.260 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -43.676 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: 4, replica: 4 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -509.672176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.672176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.839361 (E_RNA) where: Base-Base interactions energy: -371.832 where: short stacking energy: -136.875 Base-Backbone interact. energy: -0.216 local terms energy: -141.791611 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -37.368 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: 5, replica: 5 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -503.241995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.241995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.723595 (E_RNA) where: Base-Base interactions energy: -371.384 where: short stacking energy: -142.817 Base-Backbone interact. energy: -1.612 local terms energy: -135.727407 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -21.492 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -40.978 Dist. restrs. and SS energy: 5.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -520.698177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.698177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.639075 (E_RNA) where: Base-Base interactions energy: -391.668 where: short stacking energy: -143.227 Base-Backbone interact. energy: -0.724 local terms energy: -130.247308 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -37.780 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -442.028242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.028242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.811505 (E_RNA) where: Base-Base interactions energy: -320.051 where: short stacking energy: -122.587 Base-Backbone interact. energy: -0.901 local terms energy: -128.859633 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -34.563 Dist. restrs. and SS energy: 7.783 (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: 7 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -423.779317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.779317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.315943 (E_RNA) where: Base-Base interactions energy: -310.896 where: short stacking energy: -107.622 Base-Backbone interact. energy: 2.116 local terms energy: -120.536103 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -30.372 Dist. restrs. and SS energy: 5.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -397.572005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.572005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.834796 (E_RNA) where: Base-Base interactions energy: -299.155 where: short stacking energy: -108.130 Base-Backbone interact. energy: 0.150 local terms energy: -109.829611 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -19.882 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -28.162 Dist. restrs. and SS energy: 11.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -378.132761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.132761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.462531 (E_RNA) where: Base-Base interactions energy: -294.296 where: short stacking energy: -105.473 Base-Backbone interact. energy: 0.470 local terms energy: -91.636400 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -18.185 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -22.668 Dist. restrs. and SS energy: 7.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -536.564869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.564869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.258810 (E_RNA) where: Base-Base interactions energy: -386.435 where: short stacking energy: -141.312 Base-Backbone interact. energy: -2.562 local terms energy: -149.261776 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -39.003 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: 2, replica: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -522.747159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.747159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.972333 (E_RNA) where: Base-Base interactions energy: -380.134 where: short stacking energy: -142.295 Base-Backbone interact. energy: -0.893 local terms energy: -145.945834 where: bonds (distance) C4'-P energy: -32.000 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -39.641 Dist. restrs. and SS energy: 4.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -571.055192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.055192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.337116 (E_RNA) where: Base-Base interactions energy: -419.148 where: short stacking energy: -154.654 Base-Backbone interact. energy: -0.188 local terms energy: -152.000609 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -45.097 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -520.822504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.822504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.480929 (E_RNA) where: Base-Base interactions energy: -391.603 where: short stacking energy: -145.776 Base-Backbone interact. energy: -0.474 local terms energy: -134.983410 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -37.632 Dist. restrs. and SS energy: 5.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -516.921020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.921020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.675069 (E_RNA) where: Base-Base interactions energy: -382.273 where: short stacking energy: -145.808 Base-Backbone interact. energy: -0.505 local terms energy: -138.896832 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -40.903 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: 6, replica: 5 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -491.280848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.280848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.201942 (E_RNA) where: Base-Base interactions energy: -366.236 where: short stacking energy: -135.476 Base-Backbone interact. energy: -1.156 local terms energy: -129.810648 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -40.641 Dist. restrs. and SS energy: 5.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -454.108058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.108058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.087543 (E_RNA) where: Base-Base interactions energy: -344.773 where: short stacking energy: -114.183 Base-Backbone interact. energy: -0.077 local terms energy: -113.237239 where: bonds (distance) C4'-P energy: -14.117 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -25.448 Dist. restrs. and SS energy: 3.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -461.836813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.836813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.786857 (E_RNA) where: Base-Base interactions energy: -346.351 where: short stacking energy: -132.539 Base-Backbone interact. energy: -0.592 local terms energy: -121.843969 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -38.687 Dist. restrs. and SS energy: 6.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -379.295274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.295274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.876053 (E_RNA) where: Base-Base interactions energy: -280.399 where: short stacking energy: -98.526 Base-Backbone interact. energy: 2.074 local terms energy: -108.551270 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -19.905 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -22.999 Dist. restrs. and SS energy: 7.581 (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: 3 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -379.786523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.786523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.273304 (E_RNA) where: Base-Base interactions energy: -300.503 where: short stacking energy: -113.781 Base-Backbone interact. energy: 0.844 local terms energy: -91.614605 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -14.324 flat angles C4'-P-C4' energy: -20.568 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: -25.583 Dist. restrs. and SS energy: 11.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -536.679360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.679360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.863312 (E_RNA) where: Base-Base interactions energy: -398.539 where: short stacking energy: -153.756 Base-Backbone interact. energy: 1.557 local terms energy: -141.881186 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -38.968 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -577.886470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.886470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.272053 (E_RNA) where: Base-Base interactions energy: -424.931 where: short stacking energy: -160.899 Base-Backbone interact. energy: -0.813 local terms energy: -152.527863 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -44.622 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: 1 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -513.321749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.321749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.231671 (E_RNA) where: Base-Base interactions energy: -379.963 where: short stacking energy: -133.815 Base-Backbone interact. energy: -0.580 local terms energy: -135.688437 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -35.317 Dist. restrs. and SS energy: 2.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -530.199612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.199612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.721305 (E_RNA) where: Base-Base interactions energy: -384.827 where: short stacking energy: -143.183 Base-Backbone interact. energy: -0.254 local terms energy: -145.640434 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -43.148 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: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -509.041612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.041612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.495480 (E_RNA) where: Base-Base interactions energy: -367.308 where: short stacking energy: -137.831 Base-Backbone interact. energy: -0.660 local terms energy: -146.528088 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -38.280 Dist. restrs. and SS energy: 5.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -487.608369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.608369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.831128 (E_RNA) where: Base-Base interactions energy: -367.768 where: short stacking energy: -136.956 Base-Backbone interact. energy: -0.967 local terms energy: -126.243901 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -34.817 Dist. restrs. and SS energy: 7.223 (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: 7 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -440.548273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.548273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.318573 (E_RNA) where: Base-Base interactions energy: -323.031 where: short stacking energy: -111.183 Base-Backbone interact. energy: -0.060 local terms energy: -123.228087 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -31.108 Dist. restrs. and SS energy: 5.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -458.732140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.732140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.726668 (E_RNA) where: Base-Base interactions energy: -335.900 where: short stacking energy: -125.378 Base-Backbone interact. energy: -0.703 local terms energy: -134.123610 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -37.025 Dist. restrs. and SS energy: 11.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -403.026631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.026631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.428123 (E_RNA) where: Base-Base interactions energy: -297.769 where: short stacking energy: -106.520 Base-Backbone interact. energy: -0.725 local terms energy: -110.934347 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -23.438 Dist. restrs. and SS energy: 6.401 (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: 3 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -375.887503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.887503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.559161 (E_RNA) where: Base-Base interactions energy: -271.011 where: short stacking energy: -103.864 Base-Backbone interact. energy: -0.160 local terms energy: -113.388459 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -23.834 Dist. restrs. and SS energy: 8.672 (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: 6 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -584.315782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.315782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.482425 (E_RNA) where: Base-Base interactions energy: -427.405 where: short stacking energy: -160.777 Base-Backbone interact. energy: -0.204 local terms energy: -156.874136 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -44.656 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: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -538.046189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.046189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.840797 (E_RNA) where: Base-Base interactions energy: -400.015 where: short stacking energy: -149.264 Base-Backbone interact. energy: -1.041 local terms energy: -138.784577 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -39.125 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -523.279354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.279354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.389490 (E_RNA) where: Base-Base interactions energy: -379.145 where: short stacking energy: -146.440 Base-Backbone interact. energy: -0.722 local terms energy: -145.522999 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -39.825 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -537.781464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.781464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.641310 (E_RNA) where: Base-Base interactions energy: -399.393 where: short stacking energy: -143.633 Base-Backbone interact. energy: -0.135 local terms energy: -139.113506 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -39.744 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -503.737113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.737113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.068952 (E_RNA) where: Base-Base interactions energy: -377.804 where: short stacking energy: -142.691 Base-Backbone interact. energy: -1.071 local terms energy: -128.533206 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -36.317 Dist. restrs. and SS energy: 3.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -493.007018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.007018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.720320 (E_RNA) where: Base-Base interactions energy: -365.182 where: short stacking energy: -140.906 Base-Backbone interact. energy: -0.875 local terms energy: -135.374156 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -36.382 Dist. restrs. and SS energy: 7.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -460.548303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.548303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.354787 (E_RNA) where: Base-Base interactions energy: -333.467 where: short stacking energy: -125.455 Base-Backbone interact. energy: -0.491 local terms energy: -134.396826 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -38.912 Dist. restrs. and SS energy: 7.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -428.058361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.058361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.697608 (E_RNA) where: Base-Base interactions energy: -322.364 where: short stacking energy: -124.172 Base-Backbone interact. energy: -0.481 local terms energy: -115.853024 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -10.597 tors. eta vs tors. theta energy: -26.842 Dist. restrs. and SS energy: 10.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -366.703625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.703625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.005190 (E_RNA) where: Base-Base interactions energy: -265.980 where: short stacking energy: -98.419 Base-Backbone interact. energy: 0.031 local terms energy: -111.056623 where: bonds (distance) C4'-P energy: -14.621 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -22.602 Dist. restrs. and SS energy: 10.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -390.869783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.869783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.640801 (E_RNA) where: Base-Base interactions energy: -304.753 where: short stacking energy: -110.636 Base-Backbone interact. energy: -1.085 local terms energy: -98.802608 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -17.406 flat angles P-C4'-P energy: -9.748 tors. eta vs tors. theta energy: -25.368 Dist. restrs. and SS energy: 13.771 (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: 6 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -576.084010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.084010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.165944 (E_RNA) where: Base-Base interactions energy: -419.687 where: short stacking energy: -155.895 Base-Backbone interact. energy: -0.229 local terms energy: -156.249382 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -47.848 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: 1 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -521.233276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.233276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.154861 (E_RNA) where: Base-Base interactions energy: -385.716 where: short stacking energy: -142.641 Base-Backbone interact. energy: -0.088 local terms energy: -143.351214 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -34.209 Dist. restrs. and SS energy: 7.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -527.970755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.970755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.608729 (E_RNA) where: Base-Base interactions energy: -379.823 where: short stacking energy: -141.767 Base-Backbone interact. energy: -0.591 local terms energy: -149.194583 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -42.040 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -536.946195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.946195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.655643 (E_RNA) where: Base-Base interactions energy: -395.238 where: short stacking energy: -146.334 Base-Backbone interact. energy: -0.406 local terms energy: -142.011894 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -42.899 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -512.428245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.428245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.185398 (E_RNA) where: Base-Base interactions energy: -385.180 where: short stacking energy: -148.939 Base-Backbone interact. energy: 5.694 local terms energy: -135.699938 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -37.903 Dist. restrs. and SS energy: 2.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -469.550307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.550307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.157790 (E_RNA) where: Base-Base interactions energy: -341.001 where: short stacking energy: -125.840 Base-Backbone interact. energy: 1.045 local terms energy: -135.201912 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -38.303 Dist. restrs. and SS energy: 5.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -479.369081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.369081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.415212 (E_RNA) where: Base-Base interactions energy: -355.150 where: short stacking energy: -128.446 Base-Backbone interact. energy: -2.173 local terms energy: -129.326883 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -33.163 Dist. restrs. and SS energy: 7.046 (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: 7 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -411.513128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.513128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.401314 (E_RNA) where: Base-Base interactions energy: -310.220 where: short stacking energy: -111.273 Base-Backbone interact. energy: 1.439 local terms energy: -112.620195 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -24.461 Dist. restrs. and SS energy: 9.888 (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: 3 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -394.364399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.364399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.050921 (E_RNA) where: Base-Base interactions energy: -286.997 where: short stacking energy: -99.942 Base-Backbone interact. energy: 1.624 local terms energy: -113.677623 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -9.379 tors. eta vs tors. theta energy: -19.961 Dist. restrs. and SS energy: 4.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -392.146679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.146679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.291901 (E_RNA) where: Base-Base interactions energy: -306.696 where: short stacking energy: -112.194 Base-Backbone interact. energy: 0.771 local terms energy: -93.367481 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -5.059 tors. eta vs tors. theta energy: -27.256 Dist. restrs. and SS energy: 7.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -579.909711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.909711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.184630 (E_RNA) where: Base-Base interactions energy: -422.012 where: short stacking energy: -158.726 Base-Backbone interact. energy: -0.808 local terms energy: -157.364705 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -35.949 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -44.942 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: 1 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -529.173107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.173107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.281565 (E_RNA) where: Base-Base interactions energy: -394.219 where: short stacking energy: -147.104 Base-Backbone interact. energy: 0.252 local terms energy: -142.314197 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -39.656 Dist. restrs. and SS energy: 7.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -548.754703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.754703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.441710 (E_RNA) where: Base-Base interactions energy: -394.120 where: short stacking energy: -142.633 Base-Backbone interact. energy: -0.104 local terms energy: -156.218073 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -31.519 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -43.029 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: 4, replica: 2 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -531.208915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.208915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.191795 (E_RNA) where: Base-Base interactions energy: -392.255 where: short stacking energy: -145.414 Base-Backbone interact. energy: -1.130 local terms energy: -141.806808 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -43.749 Dist. restrs. and SS energy: 3.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -501.468624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.468624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.687465 (E_RNA) where: Base-Base interactions energy: -364.374 where: short stacking energy: -134.028 Base-Backbone interact. energy: -1.563 local terms energy: -139.750791 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -40.191 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: 6, replica: 10 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -493.460819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.460819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.570427 (E_RNA) where: Base-Base interactions energy: -365.170 where: short stacking energy: -137.741 Base-Backbone interact. energy: 0.984 local terms energy: -133.384965 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -38.115 Dist. restrs. and SS energy: 4.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -482.294809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.294809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.813289 (E_RNA) where: Base-Base interactions energy: -356.583 where: short stacking energy: -128.285 Base-Backbone interact. energy: -0.311 local terms energy: -127.919892 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -34.790 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -406.910124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.910124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.673161 (E_RNA) where: Base-Base interactions energy: -303.698 where: short stacking energy: -109.080 Base-Backbone interact. energy: -0.304 local terms energy: -109.671430 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -28.743 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: 9, replica: 9 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -416.592613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.592613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.216536 (E_RNA) where: Base-Base interactions energy: -315.150 where: short stacking energy: -117.902 Base-Backbone interact. energy: -0.327 local terms energy: -109.738579 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -9.999 tors. eta vs tors. theta energy: -24.649 Dist. restrs. and SS energy: 8.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -405.724557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.724557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.829084 (E_RNA) where: Base-Base interactions energy: -302.929 where: short stacking energy: -115.363 Base-Backbone interact. energy: -0.063 local terms energy: -111.836185 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -26.685 Dist. restrs. and SS energy: 9.105 (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: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -579.087728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.087728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.243323 (E_RNA) where: Base-Base interactions energy: -426.836 where: short stacking energy: -163.403 Base-Backbone interact. energy: -0.719 local terms energy: -151.687533 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -45.075 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: 8 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -537.762704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.762704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.931103 (E_RNA) where: Base-Base interactions energy: -400.187 where: short stacking energy: -146.977 Base-Backbone interact. energy: -0.174 local terms energy: -138.570297 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -41.202 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -522.992853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.992853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.900732 (E_RNA) where: Base-Base interactions energy: -376.012 where: short stacking energy: -145.717 Base-Backbone interact. energy: -0.139 local terms energy: -152.749124 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -40.190 Dist. restrs. and SS energy: 5.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -514.178424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.178424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.133180 (E_RNA) where: Base-Base interactions energy: -385.041 where: short stacking energy: -142.604 Base-Backbone interact. energy: 1.024 local terms energy: -136.115367 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -37.686 Dist. restrs. and SS energy: 5.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -517.799472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.799472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.172953 (E_RNA) where: Base-Base interactions energy: -385.424 where: short stacking energy: -146.061 Base-Backbone interact. energy: -0.733 local terms energy: -134.016362 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -39.616 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: 6, replica: 10 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -485.250890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.250890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.200280 (E_RNA) where: Base-Base interactions energy: -356.039 where: short stacking energy: -131.821 Base-Backbone interact. energy: -0.224 local terms energy: -134.344026 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -41.426 Dist. restrs. and SS energy: 4.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -495.813862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.813862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.658402 (E_RNA) where: Base-Base interactions energy: -370.924 where: short stacking energy: -133.920 Base-Backbone interact. energy: 0.512 local terms energy: -128.927702 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -39.354 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -423.615510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.615510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.860708 (E_RNA) where: Base-Base interactions energy: -323.467 where: short stacking energy: -119.311 Base-Backbone interact. energy: 2.546 local terms energy: -110.146142 where: bonds (distance) C4'-P energy: -12.589 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -26.821 Dist. restrs. and SS energy: 7.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -412.221422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.221422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.033114 (E_RNA) where: Base-Base interactions energy: -318.440 where: short stacking energy: -111.188 Base-Backbone interact. energy: -0.640 local terms energy: -99.952813 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -21.223 Dist. restrs. and SS energy: 6.812 (S_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: 35 Temperature: 1.350000 Total energy: -388.610590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.610590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.879401 (E_RNA) where: Base-Base interactions energy: -295.821 where: short stacking energy: -114.870 Base-Backbone interact. energy: -0.139 local terms energy: -99.919733 where: bonds (distance) C4'-P energy: -10.865 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: -24.405 Dist. restrs. and SS energy: 7.269 (S_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: 36 Temperature: 0.900000 Total energy: -578.774788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.774788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.881826 (E_RNA) where: Base-Base interactions energy: -421.395 where: short stacking energy: -161.183 Base-Backbone interact. energy: -0.330 local terms energy: -157.156096 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -45.240 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: 8 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -540.924459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.924459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.129304 (E_RNA) where: Base-Base interactions energy: -394.416 where: short stacking energy: -145.052 Base-Backbone interact. energy: -0.148 local terms energy: -149.565352 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -34.192 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -42.627 Dist. restrs. and SS energy: 3.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -530.186816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.186816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.801923 (E_RNA) where: Base-Base interactions energy: -384.182 where: short stacking energy: -142.287 Base-Backbone interact. energy: -1.735 local terms energy: -147.884271 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -38.465 Dist. restrs. and SS energy: 3.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -502.677880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.677880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.798749 (E_RNA) where: Base-Base interactions energy: -369.891 where: short stacking energy: -138.408 Base-Backbone interact. energy: 1.805 local terms energy: -136.712620 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -36.902 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -522.345751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.345751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.224926 (E_RNA) where: Base-Base interactions energy: -380.344 where: short stacking energy: -145.566 Base-Backbone interact. energy: -0.175 local terms energy: -144.706321 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -41.497 Dist. restrs. and SS energy: 2.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -496.178103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.178103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.381821 (E_RNA) where: Base-Base interactions energy: -384.388 where: short stacking energy: -144.259 Base-Backbone interact. energy: 0.769 local terms energy: -120.023039 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -41.378 Dist. restrs. and SS energy: 7.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -410.504472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.504472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.677121 (E_RNA) where: Base-Base interactions energy: -307.683 where: short stacking energy: -111.261 Base-Backbone interact. energy: 2.625 local terms energy: -114.618963 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -16.323 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -29.885 Dist. restrs. and SS energy: 9.173 (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: 5 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -480.454186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.454186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.875365 (E_RNA) where: Base-Base interactions energy: -351.594 where: short stacking energy: -133.614 Base-Backbone interact. energy: 0.317 local terms energy: -132.599199 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -38.508 Dist. restrs. and SS energy: 3.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -379.078252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.078252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.734516 (E_RNA) where: Base-Base interactions energy: -278.545 where: short stacking energy: -91.938 Base-Backbone interact. energy: -0.346 local terms energy: -105.843615 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -15.911 flat angles P-C4'-P energy: -8.614 tors. eta vs tors. theta energy: -26.037 Dist. restrs. and SS energy: 5.656 (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: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -410.385096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.385096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.978934 (E_RNA) where: Base-Base interactions energy: -308.030 where: short stacking energy: -123.991 Base-Backbone interact. energy: -0.572 local terms energy: -110.376877 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -25.743 Dist. restrs. and SS energy: 8.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -585.781237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.781237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.987507 (E_RNA) where: Base-Base interactions energy: -418.358 where: short stacking energy: -158.337 Base-Backbone interact. energy: -0.270 local terms energy: -167.360168 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -45.818 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: 4 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -535.522212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.522212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.027456 (E_RNA) where: Base-Base interactions energy: -386.717 where: short stacking energy: -144.589 Base-Backbone interact. energy: 0.608 local terms energy: -154.918459 where: bonds (distance) C4'-P energy: -29.972 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -39.898 Dist. restrs. and SS energy: 5.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -546.959214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.959214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.354086 (E_RNA) where: Base-Base interactions energy: -400.617 where: short stacking energy: -147.416 Base-Backbone interact. energy: -0.126 local terms energy: -146.611465 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -41.965 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -551.348139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.348139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.581263 (E_RNA) where: Base-Base interactions energy: -412.908 where: short stacking energy: -150.915 Base-Backbone interact. energy: -0.597 local terms energy: -138.076635 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -43.574 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -502.217021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.217021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.843480 (E_RNA) where: Base-Base interactions energy: -371.131 where: short stacking energy: -136.025 Base-Backbone interact. energy: 1.737 local terms energy: -136.449520 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -25.034 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -37.513 Dist. restrs. and SS energy: 3.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -486.238809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.238809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.392183 (E_RNA) where: Base-Base interactions energy: -365.653 where: short stacking energy: -139.393 Base-Backbone interact. energy: -1.251 local terms energy: -126.488052 where: bonds (distance) C4'-P energy: -9.515 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -38.371 Dist. restrs. and SS energy: 7.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -431.067892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.067892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.658352 (E_RNA) where: Base-Base interactions energy: -327.017 where: short stacking energy: -110.873 Base-Backbone interact. energy: 0.842 local terms energy: -112.483354 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -27.526 Dist. restrs. and SS energy: 7.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -480.714728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.714728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.480592 (E_RNA) where: Base-Base interactions energy: -352.983 where: short stacking energy: -133.898 Base-Backbone interact. energy: -1.188 local terms energy: -131.309566 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -17.795 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -39.779 Dist. restrs. and SS energy: 4.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -385.042269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.042269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.405162 (E_RNA) where: Base-Base interactions energy: -283.583 where: short stacking energy: -100.552 Base-Backbone interact. energy: -1.852 local terms energy: -112.969492 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -24.129 Dist. restrs. and SS energy: 13.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -426.496468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.496468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.337268 (E_RNA) where: Base-Base interactions energy: -320.870 where: short stacking energy: -110.284 Base-Backbone interact. energy: -0.348 local terms energy: -110.120045 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -26.554 Dist. restrs. and SS energy: 4.841 (S_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: 38 Temperature: 0.900000 Total energy: -576.616333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.616333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.870533 (E_RNA) where: Base-Base interactions energy: -413.151 where: short stacking energy: -154.653 Base-Backbone interact. energy: -0.269 local terms energy: -163.834927 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -47.060 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -531.102167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.102167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.247509 (E_RNA) where: Base-Base interactions energy: -382.811 where: short stacking energy: -140.800 Base-Backbone interact. energy: -1.526 local terms energy: -148.910374 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -32.139 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -37.619 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -552.140324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.140324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.755999 (E_RNA) where: Base-Base interactions energy: -409.876 where: short stacking energy: -151.515 Base-Backbone interact. energy: -1.246 local terms energy: -141.633501 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -22.839 flat angles P-C4'-P energy: -28.486 tors. eta vs tors. theta energy: -42.177 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -541.611568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.611568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.212081 (E_RNA) where: Base-Base interactions energy: -404.439 where: short stacking energy: -152.278 Base-Backbone interact. energy: -0.210 local terms energy: -139.563965 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -40.922 Dist. restrs. and SS energy: 2.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -500.532940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.532940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.651294 (E_RNA) where: Base-Base interactions energy: -360.575 where: short stacking energy: -132.577 Base-Backbone interact. energy: -0.509 local terms energy: -143.567437 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -38.470 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: 6, replica: 10 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -499.181824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.181824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.037191 (E_RNA) where: Base-Base interactions energy: -375.312 where: short stacking energy: -138.390 Base-Backbone interact. energy: -0.479 local terms energy: -129.245543 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -41.860 Dist. restrs. and SS energy: 5.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -489.703516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.703516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.679579 (E_RNA) where: Base-Base interactions energy: -353.900 where: short stacking energy: -138.338 Base-Backbone interact. energy: -1.152 local terms energy: -139.798977 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -39.000 Dist. restrs. and SS energy: 4.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -400.052685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.052685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.048115 (E_RNA) where: Base-Base interactions energy: -293.182 where: short stacking energy: -103.403 Base-Backbone interact. energy: -1.724 local terms energy: -111.974260 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -24.553 Dist. restrs. and SS energy: 4.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.832 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -414.770060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.770060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.184868 (E_RNA) where: Base-Base interactions energy: -311.496 where: short stacking energy: -119.121 Base-Backbone interact. energy: -0.564 local terms energy: -115.124543 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -9.889 tors. eta vs tors. theta energy: -22.935 Dist. restrs. and SS energy: 12.415 (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: 3 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -401.932544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.932544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.339535 (E_RNA) where: Base-Base interactions energy: -299.372 where: short stacking energy: -108.578 Base-Backbone interact. energy: -0.642 local terms energy: -109.325387 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -20.638 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -22.100 Dist. restrs. and SS energy: 7.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -574.134709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.134709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.768445 (E_RNA) where: Base-Base interactions energy: -426.892 where: short stacking energy: -159.908 Base-Backbone interact. energy: -0.003 local terms energy: -147.873541 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -40.787 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: 2, replica: 4 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -537.424647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.424647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.637043 (E_RNA) where: Base-Base interactions energy: -402.363 where: short stacking energy: -143.532 Base-Backbone interact. energy: 0.207 local terms energy: -136.481065 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -39.938 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -552.091689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.091689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.669513 (E_RNA) where: Base-Base interactions energy: -401.075 where: short stacking energy: -151.608 Base-Backbone interact. energy: -0.493 local terms energy: -152.101584 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -41.564 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -541.290050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.290050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.462512 (E_RNA) where: Base-Base interactions energy: -399.932 where: short stacking energy: -153.091 Base-Backbone interact. energy: -0.191 local terms energy: -141.339516 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -43.718 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: 1 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -510.050713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.050713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.183023 (E_RNA) where: Base-Base interactions energy: -375.292 where: short stacking energy: -141.210 Base-Backbone interact. energy: -0.953 local terms energy: -137.938035 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -34.267 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -35.274 Dist. restrs. and SS energy: 4.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -500.477492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.477492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.695926 (E_RNA) where: Base-Base interactions energy: -361.898 where: short stacking energy: -141.192 Base-Backbone interact. energy: -1.768 local terms energy: -145.030487 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -39.056 Dist. restrs. and SS energy: 8.218 (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: 10 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -492.933349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.933349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.097849 (E_RNA) where: Base-Base interactions energy: -369.913 where: short stacking energy: -141.589 Base-Backbone interact. energy: 1.846 local terms energy: -130.031112 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -37.526 Dist. restrs. and SS energy: 5.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -421.311783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.311783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.703874 (E_RNA) where: Base-Base interactions energy: -325.045 where: short stacking energy: -114.854 Base-Backbone interact. energy: 1.261 local terms energy: -101.920151 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -19.813 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -23.436 Dist. restrs. and SS energy: 4.392 (S_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: 39 Temperature: 1.300000 Total energy: -383.731803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.731803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.472228 (E_RNA) where: Base-Base interactions energy: -282.521 where: short stacking energy: -106.414 Base-Backbone interact. energy: 1.080 local terms energy: -110.030682 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -19.385 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -27.658 Dist. restrs. and SS energy: 7.740 (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: 3 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -373.817513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.817513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.069936 (E_RNA) where: Base-Base interactions energy: -275.548 where: short stacking energy: -109.664 Base-Backbone interact. energy: -0.300 local terms energy: -117.221890 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -27.959 Dist. restrs. and SS energy: 19.252 (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: 6 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -576.404406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.404406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.517717 (E_RNA) where: Base-Base interactions energy: -424.181 where: short stacking energy: -156.183 Base-Backbone interact. energy: -0.042 local terms energy: -152.294431 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -44.371 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: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -534.203957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.203957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.300369 (E_RNA) where: Base-Base interactions energy: -395.430 where: short stacking energy: -146.255 Base-Backbone interact. energy: 0.228 local terms energy: -141.097692 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -40.141 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -557.472904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.472904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.801771 (E_RNA) where: Base-Base interactions energy: -413.332 where: short stacking energy: -154.949 Base-Backbone interact. energy: 1.325 local terms energy: -148.795421 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -45.119 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: 4, replica: 8 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -552.654997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.654997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.083733 (E_RNA) where: Base-Base interactions energy: -402.214 where: short stacking energy: -147.096 Base-Backbone interact. energy: -0.609 local terms energy: -150.260617 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -32.743 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -41.879 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: 5 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -503.643286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.643286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.641335 (E_RNA) where: Base-Base interactions energy: -365.789 where: short stacking energy: -133.904 Base-Backbone interact. energy: 0.387 local terms energy: -145.239835 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -38.777 Dist. restrs. and SS energy: 6.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -495.039202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.039202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.514808 (E_RNA) where: Base-Base interactions energy: -368.380 where: short stacking energy: -134.888 Base-Backbone interact. energy: -0.469 local terms energy: -133.665392 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -32.308 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: 7, replica: 10 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -482.864895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.864895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.820692 (E_RNA) where: Base-Base interactions energy: -364.028 where: short stacking energy: -136.469 Base-Backbone interact. energy: -0.653 local terms energy: -125.140017 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -17.782 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -37.340 Dist. restrs. and SS energy: 6.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -412.316448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.316448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.360777 (E_RNA) where: Base-Base interactions energy: -313.966 where: short stacking energy: -107.403 Base-Backbone interact. energy: 0.359 local terms energy: -103.753905 where: bonds (distance) C4'-P energy: -15.814 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -8.707 tors. eta vs tors. theta energy: -23.298 Dist. restrs. and SS energy: 5.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -391.984325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.984325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.295324 (E_RNA) where: Base-Base interactions energy: -269.288 where: short stacking energy: -99.113 Base-Backbone interact. energy: 5.796 local terms energy: -141.803490 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -32.846 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -31.845 Dist. restrs. and SS energy: 13.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -358.403323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.403323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.483409 (E_RNA) where: Base-Base interactions energy: -270.984 where: short stacking energy: -95.257 Base-Backbone interact. energy: 5.048 local terms energy: -102.547467 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -17.510 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -18.472 Dist. restrs. and SS energy: 10.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -589.083078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.083078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.482500 (E_RNA) where: Base-Base interactions energy: -431.565 where: short stacking energy: -164.762 Base-Backbone interact. energy: -0.247 local terms energy: -157.670393 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -47.493 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: 41 Temperature: 0.950000 Total energy: -575.294349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.294349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.475957 (E_RNA) where: Base-Base interactions energy: -414.453 where: short stacking energy: -156.918 Base-Backbone interact. energy: -1.526 local terms energy: -159.496722 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -46.345 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: 4 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -535.323727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.323727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.470878 (E_RNA) where: Base-Base interactions energy: -398.830 where: short stacking energy: -152.449 Base-Backbone interact. energy: -0.779 local terms energy: -146.861485 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -38.805 Dist. restrs. and SS energy: 11.147 (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: 8 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -561.324334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.324334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.651206 (E_RNA) where: Base-Base interactions energy: -410.071 where: short stacking energy: -157.596 Base-Backbone interact. energy: -1.044 local terms energy: -150.536483 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -44.545 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: 5 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -509.849502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.849502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.702522 (E_RNA) where: Base-Base interactions energy: -368.289 where: short stacking energy: -141.908 Base-Backbone interact. energy: -0.596 local terms energy: -147.817347 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -39.347 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: 6, replica: 1 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -502.880108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.880108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.115920 (E_RNA) where: Base-Base interactions energy: -361.273 where: short stacking energy: -129.847 Base-Backbone interact. energy: -0.228 local terms energy: -142.614177 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -39.148 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: 10 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -486.119698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.119698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.355340 (E_RNA) where: Base-Base interactions energy: -356.367 where: short stacking energy: -141.001 Base-Backbone interact. energy: -0.423 local terms energy: -133.565228 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -41.694 Dist. restrs. and SS energy: 4.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -419.808353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.808353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.888649 (E_RNA) where: Base-Base interactions energy: -310.946 where: short stacking energy: -98.428 Base-Backbone interact. energy: -0.809 local terms energy: -114.133776 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -29.637 Dist. restrs. and SS energy: 6.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -411.396421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.396421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.537580 (E_RNA) where: Base-Base interactions energy: -300.374 where: short stacking energy: -101.570 Base-Backbone interact. energy: -0.593 local terms energy: -114.569860 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -22.529 Dist. restrs. and SS energy: 4.141 (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: 3 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -372.324019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.324019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.053795 (E_RNA) where: Base-Base interactions energy: -293.801 where: short stacking energy: -108.377 Base-Backbone interact. energy: 2.472 local terms energy: -90.725056 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -17.641 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -23.635 Dist. restrs. and SS energy: 9.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -588.158830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.158830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.246560 (E_RNA) where: Base-Base interactions energy: -431.093 where: short stacking energy: -161.118 Base-Backbone interact. energy: -0.293 local terms energy: -158.294176 where: bonds (distance) C4'-P energy: -29.039 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -45.481 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.434 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -578.091474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.091474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.343036 (E_RNA) where: Base-Base interactions energy: -427.237 where: short stacking energy: -162.659 Base-Backbone interact. energy: -0.457 local terms energy: -150.649211 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -45.206 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: 3, replica: 8 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -565.078669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.078669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.786999 (E_RNA) where: Base-Base interactions energy: -417.631 where: short stacking energy: -163.217 Base-Backbone interact. energy: -0.959 local terms energy: -147.197412 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -45.518 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: 4, replica: 4 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -518.331790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.331790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.584407 (E_RNA) where: Base-Base interactions energy: -379.319 where: short stacking energy: -140.913 Base-Backbone interact. energy: -0.702 local terms energy: -143.562989 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -39.043 Dist. restrs. and SS energy: 5.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -530.387960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.387960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.422474 (E_RNA) where: Base-Base interactions energy: -389.694 where: short stacking energy: -144.704 Base-Backbone interact. energy: -0.439 local terms energy: -143.289850 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -35.317 Dist. restrs. and SS energy: 3.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -518.548460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.548460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.319178 (E_RNA) where: Base-Base interactions energy: -386.522 where: short stacking energy: -139.253 Base-Backbone interact. energy: -0.328 local terms energy: -134.469289 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -38.111 Dist. restrs. and SS energy: 2.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -485.299890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.299890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.419154 (E_RNA) where: Base-Base interactions energy: -364.697 where: short stacking energy: -138.184 Base-Backbone interact. energy: -0.120 local terms energy: -126.601929 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -34.911 Dist. restrs. and SS energy: 6.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -416.345332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.345332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.470921 (E_RNA) where: Base-Base interactions energy: -303.632 where: short stacking energy: -114.535 Base-Backbone interact. energy: 1.090 local terms energy: -124.928459 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -21.807 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -28.007 Dist. restrs. and SS energy: 11.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -425.237011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.237011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.251986 (E_RNA) where: Base-Base interactions energy: -323.624 where: short stacking energy: -113.156 Base-Backbone interact. energy: 1.809 local terms energy: -106.436579 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -9.610 tors. eta vs tors. theta energy: -28.654 Dist. restrs. and SS energy: 3.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -363.111802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.111802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.562472 (E_RNA) where: Base-Base interactions energy: -276.018 where: short stacking energy: -99.883 Base-Backbone interact. energy: 6.091 local terms energy: -98.635841 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -15.705 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -25.478 Dist. restrs. and SS energy: 5.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -578.377386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.377386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.816177 (E_RNA) where: Base-Base interactions energy: -415.101 where: short stacking energy: -158.018 Base-Backbone interact. energy: -0.436 local terms energy: -163.278975 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -46.313 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -583.012517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.012517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.364985 (E_RNA) where: Base-Base interactions energy: -429.182 where: short stacking energy: -161.393 Base-Backbone interact. energy: -1.185 local terms energy: -152.998332 where: bonds (distance) C4'-P energy: -30.736 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -44.887 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: 43 Temperature: 1.000000 Total energy: -563.229054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.229054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.628422 (E_RNA) where: Base-Base interactions energy: -407.483 where: short stacking energy: -156.278 Base-Backbone interact. energy: -0.650 local terms energy: -155.494583 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -44.371 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: 1 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -519.259073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.259073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.200808 (E_RNA) where: Base-Base interactions energy: -376.865 where: short stacking energy: -142.120 Base-Backbone interact. energy: 0.417 local terms energy: -144.752484 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -37.680 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -520.938677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.938677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.065844 (E_RNA) where: Base-Base interactions energy: -375.061 where: short stacking energy: -142.278 Base-Backbone interact. energy: -1.574 local terms energy: -146.430360 where: bonds (distance) C4'-P energy: -31.822 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -36.911 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -493.781803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.781803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.457123 (E_RNA) where: Base-Base interactions energy: -376.839 where: short stacking energy: -143.260 Base-Backbone interact. energy: -0.341 local terms energy: -121.277019 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -19.233 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -38.680 Dist. restrs. and SS energy: 4.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -510.720714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.720714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.875677 (E_RNA) where: Base-Base interactions energy: -371.773 where: short stacking energy: -136.501 Base-Backbone interact. energy: -0.979 local terms energy: -141.124080 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -39.477 Dist. restrs. and SS energy: 3.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -414.982605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.982605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.209892 (E_RNA) where: Base-Base interactions energy: -308.547 where: short stacking energy: -116.690 Base-Backbone interact. energy: -0.610 local terms energy: -115.052078 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -20.853 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -30.512 Dist. restrs. and SS energy: 9.227 (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: 43 Temperature: 1.300000 Total energy: -402.586744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.586744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.266111 (E_RNA) where: Base-Base interactions energy: -304.718 where: short stacking energy: -114.684 Base-Backbone interact. energy: 0.718 local terms energy: -105.266207 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -27.027 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: 10, replica: 3 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -366.233994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.233994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.886474 (E_RNA) where: Base-Base interactions energy: -277.679 where: short stacking energy: -95.793 Base-Backbone interact. energy: 0.697 local terms energy: -95.904757 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -16.373 flat angles P-C4'-P energy: -8.897 tors. eta vs tors. theta energy: -22.315 Dist. restrs. and SS energy: 6.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -582.198079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.198079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.280252 (E_RNA) where: Base-Base interactions energy: -428.448 where: short stacking energy: -161.094 Base-Backbone interact. energy: 0.102 local terms energy: -154.137320 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -43.433 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -582.519492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.519492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.819669 (E_RNA) where: Base-Base interactions energy: -421.854 where: short stacking energy: -155.572 Base-Backbone interact. energy: -0.759 local terms energy: -160.206691 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -44.404 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: 8 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -567.104968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.104968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.404492 (E_RNA) where: Base-Base interactions energy: -415.012 where: short stacking energy: -151.137 Base-Backbone interact. energy: 0.209 local terms energy: -152.601348 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -45.606 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -510.972838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.972838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.263201 (E_RNA) where: Base-Base interactions energy: -379.535 where: short stacking energy: -132.709 Base-Backbone interact. energy: 2.560 local terms energy: -137.288147 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -38.002 Dist. restrs. and SS energy: 3.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -516.089704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.089704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.162990 (E_RNA) where: Base-Base interactions energy: -379.530 where: short stacking energy: -150.861 Base-Backbone interact. energy: 3.761 local terms energy: -145.394643 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -42.058 Dist. restrs. and SS energy: 5.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -494.833670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.833670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.375750 (E_RNA) where: Base-Base interactions energy: -367.661 where: short stacking energy: -137.000 Base-Backbone interact. energy: -0.608 local terms energy: -131.107314 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -39.447 Dist. restrs. and SS energy: 4.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -508.380224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.380224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.137689 (E_RNA) where: Base-Base interactions energy: -370.770 where: short stacking energy: -139.896 Base-Backbone interact. energy: -0.438 local terms energy: -139.929669 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -41.490 Dist. restrs. and SS energy: 2.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -413.301624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.301624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.890089 (E_RNA) where: Base-Base interactions energy: -306.942 where: short stacking energy: -112.689 Base-Backbone interact. energy: 0.605 local terms energy: -112.552932 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -23.838 Dist. restrs. and SS energy: 5.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -404.176694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.176694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.392421 (E_RNA) where: Base-Base interactions energy: -311.428 where: short stacking energy: -112.120 Base-Backbone interact. energy: 0.665 local terms energy: -101.629693 where: bonds (distance) C4'-P energy: -12.267 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -24.733 Dist. restrs. and SS energy: 8.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -378.727336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.727336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.234171 (E_RNA) where: Base-Base interactions energy: -275.115 where: short stacking energy: -110.074 Base-Backbone interact. energy: 0.041 local terms energy: -115.159444 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -23.252 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -27.061 Dist. restrs. and SS energy: 11.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -588.617924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.617924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.853475 (E_RNA) where: Base-Base interactions energy: -434.650 where: short stacking energy: -164.238 Base-Backbone interact. energy: -0.394 local terms energy: -153.809912 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -44.508 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: 8 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -566.721538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.721538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.873193 (E_RNA) where: Base-Base interactions energy: -419.780 where: short stacking energy: -154.191 Base-Backbone interact. energy: -0.396 local terms energy: -146.696782 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -43.750 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: 3, replica: 2 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -574.121612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.121612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.578564 (E_RNA) where: Base-Base interactions energy: -425.081 where: short stacking energy: -163.561 Base-Backbone interact. energy: -0.796 local terms energy: -148.700918 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -43.732 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -536.324065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.324065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.066368 (E_RNA) where: Base-Base interactions energy: -394.578 where: short stacking energy: -149.973 Base-Backbone interact. energy: -0.917 local terms energy: -148.571716 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -40.894 Dist. restrs. and SS energy: 7.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -502.994467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.994467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.214797 (E_RNA) where: Base-Base interactions energy: -365.551 where: short stacking energy: -140.160 Base-Backbone interact. energy: -0.102 local terms energy: -143.561709 where: bonds (distance) C4'-P energy: -31.224 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -38.978 Dist. restrs. and SS energy: 6.220 (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: 5 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -515.821002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.821002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.938666 (E_RNA) where: Base-Base interactions energy: -392.953 where: short stacking energy: -148.366 Base-Backbone interact. energy: 0.044 local terms energy: -126.030014 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -15.626 flat angles C4'-P-C4' energy: -18.636 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -41.730 Dist. restrs. and SS energy: 3.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -478.651882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.651882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.003876 (E_RNA) where: Base-Base interactions energy: -355.712 where: short stacking energy: -138.245 Base-Backbone interact. energy: -0.763 local terms energy: -127.528299 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -38.628 Dist. restrs. and SS energy: 5.352 (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: 9 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -418.466582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.466582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.659235 (E_RNA) where: Base-Base interactions energy: -307.884 where: short stacking energy: -111.524 Base-Backbone interact. energy: 1.289 local terms energy: -120.064430 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -29.539 Dist. restrs. and SS energy: 8.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -379.519760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.519760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.717440 (E_RNA) where: Base-Base interactions energy: -267.717 where: short stacking energy: -106.082 Base-Backbone interact. energy: -1.418 local terms energy: -123.582664 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -31.868 Dist. restrs. and SS energy: 13.198 (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: 3 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -378.886102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.886102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.862371 (E_RNA) where: Base-Base interactions energy: -273.180 where: short stacking energy: -100.183 Base-Backbone interact. energy: -0.837 local terms energy: -114.844961 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -26.816 Dist. restrs. and SS energy: 9.976 (S_DIST_RNA) chem. 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: -566.217366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.217366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.332573 (E_RNA) where: Base-Base interactions energy: -418.000 where: short stacking energy: -160.317 Base-Backbone interact. energy: -0.832 local terms energy: -147.500610 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -44.649 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -573.705237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.705237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.724536 (E_RNA) where: Base-Base interactions energy: -421.474 where: short stacking energy: -156.749 Base-Backbone interact. energy: -0.607 local terms energy: -151.643485 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -45.836 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: 3, replica: 2 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -572.335774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.335774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.641353 (E_RNA) where: Base-Base interactions energy: -420.899 where: short stacking energy: -161.840 Base-Backbone interact. energy: -0.581 local terms energy: -151.160746 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -46.301 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -533.677901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.677901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.070080 (E_RNA) where: Base-Base interactions energy: -389.775 where: short stacking energy: -143.456 Base-Backbone interact. energy: -0.240 local terms energy: -149.055540 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -43.856 Dist. restrs. and SS energy: 5.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -523.567165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.567165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.413142 (E_RNA) where: Base-Base interactions energy: -382.144 where: short stacking energy: -148.642 Base-Backbone interact. energy: -0.554 local terms energy: -145.715147 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -40.754 Dist. restrs. and SS energy: 4.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -490.138327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.138327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.301756 (E_RNA) where: Base-Base interactions energy: -362.798 where: short stacking energy: -134.388 Base-Backbone interact. energy: -0.583 local terms energy: -135.816833 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -36.232 Dist. restrs. and SS energy: 8.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -433.686886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.686886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.445874 (E_RNA) where: Base-Base interactions energy: -318.475 where: short stacking energy: -119.930 Base-Backbone interact. energy: 1.328 local terms energy: -119.298918 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -25.797 Dist. restrs. and SS energy: 2.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -465.491229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.491229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.291776 (E_RNA) where: Base-Base interactions energy: -338.096 where: short stacking energy: -130.522 Base-Backbone interact. energy: -0.304 local terms energy: -134.891225 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -40.839 Dist. restrs. and SS energy: 7.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -354.918987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.918987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.137130 (E_RNA) where: Base-Base interactions energy: -261.970 where: short stacking energy: -95.030 Base-Backbone interact. energy: 5.160 local terms energy: -113.326841 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -22.005 Dist. restrs. and SS energy: 15.218 (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: 7 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -393.879501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.879501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.767972 (E_RNA) where: Base-Base interactions energy: -289.005 where: short stacking energy: -111.274 Base-Backbone interact. energy: 4.883 local terms energy: -116.645758 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -26.581 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: 1, replica: 8 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -568.106092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.106092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.441337 (E_RNA) where: Base-Base interactions energy: -415.383 where: short stacking energy: -151.160 Base-Backbone interact. energy: -0.222 local terms energy: -152.835791 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -43.022 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -584.165392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.165392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.252878 (E_RNA) where: Base-Base interactions energy: -428.573 where: short stacking energy: -167.550 Base-Backbone interact. energy: -0.303 local terms energy: -155.376783 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -34.057 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -47.548 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: 6 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -568.806277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.806277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.269098 (E_RNA) where: Base-Base interactions energy: -413.036 where: short stacking energy: -152.229 Base-Backbone interact. energy: -0.194 local terms energy: -156.038880 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -44.037 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -538.669469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.669469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.177243 (E_RNA) where: Base-Base interactions energy: -396.336 where: short stacking energy: -151.082 Base-Backbone interact. energy: 0.516 local terms energy: -145.357475 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -38.694 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -515.016154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.016154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.757348 (E_RNA) where: Base-Base interactions energy: -371.865 where: short stacking energy: -146.335 Base-Backbone interact. energy: -0.032 local terms energy: -146.860920 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -39.796 Dist. restrs. and SS energy: 3.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -495.074626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.074626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.915183 (E_RNA) where: Base-Base interactions energy: -362.266 where: short stacking energy: -137.047 Base-Backbone interact. energy: 1.010 local terms energy: -138.658952 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -38.154 Dist. restrs. and SS energy: 4.841 (S_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: 47 Temperature: 1.200000 Total energy: -445.056723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.056723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.830971 (E_RNA) where: Base-Base interactions energy: -335.385 where: short stacking energy: -120.081 Base-Backbone interact. energy: -0.672 local terms energy: -110.773244 where: bonds (distance) C4'-P energy: -13.748 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -25.960 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -472.721198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.721198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.541073 (E_RNA) where: Base-Base interactions energy: -352.652 where: short stacking energy: -133.935 Base-Backbone interact. energy: 0.361 local terms energy: -124.250271 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -21.967 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -36.769 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: 9, replica: 3 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -368.729456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.729456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.946667 (E_RNA) where: Base-Base interactions energy: -271.072 where: short stacking energy: -99.402 Base-Backbone interact. energy: 1.996 local terms energy: -106.870282 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -25.385 Dist. restrs. and SS energy: 7.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -379.072999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.072999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.231708 (E_RNA) where: Base-Base interactions energy: -266.680 where: short stacking energy: -99.110 Base-Backbone interact. energy: 1.307 local terms energy: -122.858971 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -26.168 Dist. restrs. and SS energy: 9.159 (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: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -588.438786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.438786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.622110 (E_RNA) where: Base-Base interactions energy: -425.994 where: short stacking energy: -164.186 Base-Backbone interact. energy: -0.336 local terms energy: -162.292409 where: bonds (distance) C4'-P energy: -30.124 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -29.574 tors. eta vs tors. theta energy: -44.906 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -566.076771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.076771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.257498 (E_RNA) where: Base-Base interactions energy: -418.633 where: short stacking energy: -154.302 Base-Backbone interact. energy: -1.600 local terms energy: -146.025294 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -22.903 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -43.583 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -575.892631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.892631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.199741 (E_RNA) where: Base-Base interactions energy: -416.756 where: short stacking energy: -156.943 Base-Backbone interact. energy: -0.102 local terms energy: -159.341339 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -34.067 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -46.305 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -539.216194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.216194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.402249 (E_RNA) where: Base-Base interactions energy: -404.414 where: short stacking energy: -156.773 Base-Backbone interact. energy: -0.563 local terms energy: -135.425379 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -40.424 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: 5, replica: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -518.959003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.959003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.498900 (E_RNA) where: Base-Base interactions energy: -383.303 where: short stacking energy: -146.159 Base-Backbone interact. energy: 0.966 local terms energy: -138.162181 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -38.778 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -504.798485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.798485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.114214 (E_RNA) where: Base-Base interactions energy: -381.542 where: short stacking energy: -145.854 Base-Backbone interact. energy: -0.161 local terms energy: -130.411447 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -39.194 Dist. restrs. and SS energy: 7.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -489.921784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.921784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.503832 (E_RNA) where: Base-Base interactions energy: -367.652 where: short stacking energy: -144.064 Base-Backbone interact. energy: -0.110 local terms energy: -126.742010 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -38.960 Dist. restrs. and SS energy: 4.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -426.481606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.481606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.268855 (E_RNA) where: Base-Base interactions energy: -325.927 where: short stacking energy: -118.071 Base-Backbone interact. energy: 1.408 local terms energy: -105.749529 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -25.166 Dist. restrs. and SS energy: 3.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -408.607613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.607613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.070920 (E_RNA) where: Base-Base interactions energy: -300.579 where: short stacking energy: -117.037 Base-Backbone interact. energy: 0.797 local terms energy: -119.289478 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -25.475 Dist. restrs. and SS energy: 10.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -349.368464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.368464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.699779 (E_RNA) where: Base-Base interactions energy: -264.743 where: short stacking energy: -106.621 Base-Backbone interact. energy: 0.198 local terms energy: -97.155005 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: -22.617 Dist. restrs. and SS energy: 12.331 (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: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -589.319622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.319622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.032727 (E_RNA) where: Base-Base interactions energy: -429.115 where: short stacking energy: -162.612 Base-Backbone interact. energy: -0.396 local terms energy: -160.521521 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -45.597 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: 2, replica: 6 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -582.273991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.273991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.568971 (E_RNA) where: Base-Base interactions energy: -425.135 where: short stacking energy: -162.720 Base-Backbone interact. energy: -0.003 local terms energy: -157.431476 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -32.145 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -564.132257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.132257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.271434 (E_RNA) where: Base-Base interactions energy: -420.380 where: short stacking energy: -158.337 Base-Backbone interact. energy: -0.302 local terms energy: -143.589481 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -43.564 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -537.470885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.470885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.415590 (E_RNA) where: Base-Base interactions energy: -397.798 where: short stacking energy: -148.749 Base-Backbone interact. energy: -1.087 local terms energy: -142.530026 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -40.686 Dist. restrs. and SS energy: 3.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -504.612044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.612044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.038561 (E_RNA) where: Base-Base interactions energy: -379.427 where: short stacking energy: -144.093 Base-Backbone interact. energy: -0.678 local terms energy: -125.933416 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -35.772 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -490.312457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.312457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.620904 (E_RNA) where: Base-Base interactions energy: -353.122 where: short stacking energy: -135.672 Base-Backbone interact. energy: -0.036 local terms energy: -142.048883 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -39.805 Dist. restrs. and SS energy: 4.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -503.313323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.313323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.814559 (E_RNA) where: Base-Base interactions energy: -367.439 where: short stacking energy: -140.343 Base-Backbone interact. energy: 0.095 local terms energy: -142.470616 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -40.238 Dist. restrs. and SS energy: 6.501 (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: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -423.715599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.715599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.343387 (E_RNA) where: Base-Base interactions energy: -307.565 where: short stacking energy: -116.179 Base-Backbone interact. energy: 2.099 local terms energy: -124.878079 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -29.432 Dist. restrs. and SS energy: 6.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -375.251454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.251454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.109562 (E_RNA) where: Base-Base interactions energy: -285.032 where: short stacking energy: -110.245 Base-Backbone interact. energy: 0.710 local terms energy: -102.788046 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -26.894 Dist. restrs. and SS energy: 11.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -369.964212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.964212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.193930 (E_RNA) where: Base-Base interactions energy: -272.860 where: short stacking energy: -100.827 Base-Backbone interact. energy: -0.246 local terms energy: -110.087415 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -19.571 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -21.872 Dist. restrs. and SS energy: 13.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -592.363082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.363082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.744694 (E_RNA) where: Base-Base interactions energy: -432.777 where: short stacking energy: -165.602 Base-Backbone interact. energy: -0.450 local terms energy: -159.517700 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -35.318 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -44.642 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -587.739809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.739809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.940623 (E_RNA) where: Base-Base interactions energy: -434.213 where: short stacking energy: -164.812 Base-Backbone interact. energy: -0.171 local terms energy: -154.441366 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -46.866 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -565.851886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.851886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.379328 (E_RNA) where: Base-Base interactions energy: -416.843 where: short stacking energy: -157.256 Base-Backbone interact. energy: -0.472 local terms energy: -149.064599 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -41.209 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -530.811551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.811551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.078304 (E_RNA) where: Base-Base interactions energy: -401.497 where: short stacking energy: -152.634 Base-Backbone interact. energy: -0.432 local terms energy: -136.149152 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -42.158 Dist. restrs. and SS energy: 7.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -503.985979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.985979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.335445 (E_RNA) where: Base-Base interactions energy: -366.030 where: short stacking energy: -131.676 Base-Backbone interact. energy: -0.100 local terms energy: -139.205317 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -36.450 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -511.417267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.417267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.664432 (E_RNA) where: Base-Base interactions energy: -366.635 where: short stacking energy: -140.716 Base-Backbone interact. energy: -0.120 local terms energy: -147.909710 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -28.097 tors. eta vs tors. theta energy: -38.916 Dist. restrs. and SS energy: 3.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -509.296799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.296799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.042892 (E_RNA) where: Base-Base interactions energy: -368.919 where: short stacking energy: -140.467 Base-Backbone interact. energy: -0.871 local terms energy: -141.253209 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -40.127 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -424.237798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.237798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.153842 (E_RNA) where: Base-Base interactions energy: -313.180 where: short stacking energy: -110.297 Base-Backbone interact. energy: 2.326 local terms energy: -117.300028 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -26.334 Dist. restrs. and SS energy: 3.916 (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: 3 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -373.931983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.931983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.186597 (E_RNA) where: Base-Base interactions energy: -288.046 where: short stacking energy: -117.805 Base-Backbone interact. energy: -0.081 local terms energy: -99.059546 where: bonds (distance) C4'-P energy: -15.307 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -23.960 Dist. restrs. and SS energy: 13.255 (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: 7 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -366.228847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.228847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.038959 (E_RNA) where: Base-Base interactions energy: -258.975 where: short stacking energy: -103.554 Base-Backbone interact. energy: -0.299 local terms energy: -114.814670 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -29.635 Dist. restrs. and SS energy: 7.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -593.933382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.933382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.355470 (E_RNA) where: Base-Base interactions energy: -432.408 where: short stacking energy: -166.738 Base-Backbone interact. energy: -0.980 local terms energy: -160.967686 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -46.061 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -569.297357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.297357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.674345 (E_RNA) where: Base-Base interactions energy: -422.663 where: short stacking energy: -155.208 Base-Backbone interact. energy: -0.565 local terms energy: -146.446818 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -46.139 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -577.990445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.990445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.320960 (E_RNA) where: Base-Base interactions energy: -418.008 where: short stacking energy: -158.275 Base-Backbone interact. energy: -0.002 local terms energy: -160.310725 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -47.362 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: 4 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -533.848240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.848240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.103442 (E_RNA) where: Base-Base interactions energy: -404.980 where: short stacking energy: -152.746 Base-Backbone interact. energy: -0.526 local terms energy: -130.596996 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -21.112 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -40.040 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: 5, replica: 10 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -504.290576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.290576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.632961 (E_RNA) where: Base-Base interactions energy: -371.244 where: short stacking energy: -141.135 Base-Backbone interact. energy: 0.326 local terms energy: -137.714805 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -39.454 Dist. restrs. and SS energy: 4.342 (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: 5 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -511.334338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.334338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.641297 (E_RNA) where: Base-Base interactions energy: -372.045 where: short stacking energy: -141.195 Base-Backbone interact. energy: -0.669 local terms energy: -141.927697 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -43.233 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: 7, replica: 1 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -494.463447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.463447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.119963 (E_RNA) where: Base-Base interactions energy: -368.686 where: short stacking energy: -137.197 Base-Backbone interact. energy: 1.251 local terms energy: -130.685759 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -38.977 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: 8, replica: 9 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -448.400789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.400789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.408003 (E_RNA) where: Base-Base interactions energy: -330.737 where: short stacking energy: -125.919 Base-Backbone interact. energy: -0.444 local terms energy: -122.226992 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -12.569 tors. eta vs tors. theta energy: -32.526 Dist. restrs. and SS energy: 5.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -380.967773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.967773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.413676 (E_RNA) where: Base-Base interactions energy: -291.091 where: short stacking energy: -114.440 Base-Backbone interact. energy: -0.500 local terms energy: -104.822773 where: bonds (distance) C4'-P energy: -16.750 bonds (distance) P-C4' energy: -17.539 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -28.488 Dist. restrs. and SS energy: 15.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -364.258848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.258848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.027000 (E_RNA) where: Base-Base interactions energy: -265.821 where: short stacking energy: -102.172 Base-Backbone interact. energy: -0.652 local terms energy: -109.996999 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -16.308 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -25.095 Dist. restrs. and SS energy: 11.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -582.196390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.196390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.240793 (E_RNA) where: Base-Base interactions energy: -429.348 where: short stacking energy: -167.676 Base-Backbone interact. energy: -0.317 local terms energy: -152.575892 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -44.191 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -565.314152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.314152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.688375 (E_RNA) where: Base-Base interactions energy: -421.866 where: short stacking energy: -153.784 Base-Backbone interact. energy: -0.948 local terms energy: -142.874321 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -43.529 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: 6 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -586.585394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.585394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.683897 (E_RNA) where: Base-Base interactions energy: -427.020 where: short stacking energy: -161.696 Base-Backbone interact. energy: -0.002 local terms energy: -159.661838 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -49.861 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: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -532.078784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.078784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.568632 (E_RNA) where: Base-Base interactions energy: -400.209 where: short stacking energy: -144.535 Base-Backbone interact. energy: 0.319 local terms energy: -134.679062 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -42.396 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -524.221646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.221646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.664383 (E_RNA) where: Base-Base interactions energy: -381.992 where: short stacking energy: -147.297 Base-Backbone interact. energy: -1.462 local terms energy: -143.593434 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -41.947 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -479.524142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.524142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.689289 (E_RNA) where: Base-Base interactions energy: -353.186 where: short stacking energy: -132.780 Base-Backbone interact. energy: -0.257 local terms energy: -135.246764 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -37.691 Dist. restrs. and SS energy: 9.165 (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: 1 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -513.130128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.130128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.729000 (E_RNA) where: Base-Base interactions energy: -374.238 where: short stacking energy: -138.242 Base-Backbone interact. energy: -0.971 local terms energy: -139.520619 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -38.825 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -452.551492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.551492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.379919 (E_RNA) where: Base-Base interactions energy: -341.320 where: short stacking energy: -124.004 Base-Backbone interact. energy: 2.132 local terms energy: -116.192607 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -15.466 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -29.829 Dist. restrs. and SS energy: 2.828 (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: 3 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -384.840451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.840451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.331533 (E_RNA) where: Base-Base interactions energy: -284.377 where: short stacking energy: -105.480 Base-Backbone interact. energy: -0.017 local terms energy: -109.937509 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -21.663 Dist. restrs. and SS energy: 9.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -388.323999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.323999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.808705 (E_RNA) where: Base-Base interactions energy: -286.550 where: short stacking energy: -102.522 Base-Backbone interact. energy: -0.840 local terms energy: -108.391643 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -21.860 Dist. restrs. and SS energy: 6.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -590.199901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.199901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.324505 (E_RNA) where: Base-Base interactions energy: -421.461 where: short stacking energy: -160.549 Base-Backbone interact. energy: -1.061 local terms energy: -167.802266 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -46.443 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: 6 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -589.931962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.931962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.122440 (E_RNA) where: Base-Base interactions energy: -433.286 where: short stacking energy: -168.451 Base-Backbone interact. energy: -0.012 local terms energy: -156.823900 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -35.522 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -48.366 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: 8 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -550.466591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.466591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.748090 (E_RNA) where: Base-Base interactions energy: -405.027 where: short stacking energy: -146.203 Base-Backbone interact. energy: -0.327 local terms energy: -145.394206 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -43.653 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: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -533.074947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.074947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.981405 (E_RNA) where: Base-Base interactions energy: -393.346 where: short stacking energy: -148.257 Base-Backbone interact. energy: -0.852 local terms energy: -139.783386 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -39.462 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -532.367465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.367465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.065962 (E_RNA) where: Base-Base interactions energy: -390.089 where: short stacking energy: -144.611 Base-Backbone interact. energy: -0.089 local terms energy: -147.887580 where: bonds (distance) C4'-P energy: -30.370 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -42.587 Dist. restrs. and SS energy: 5.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -512.098437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.098437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.562511 (E_RNA) where: Base-Base interactions energy: -365.456 where: short stacking energy: -138.920 Base-Backbone interact. energy: -0.101 local terms energy: -149.005412 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -40.212 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -489.120004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.120004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.764803 (E_RNA) where: Base-Base interactions energy: -371.798 where: short stacking energy: -138.582 Base-Backbone interact. energy: -0.025 local terms energy: -122.941816 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -8.257 tors. eta vs tors. theta energy: -38.092 Dist. restrs. and SS energy: 5.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -430.552690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.552690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.521593 (E_RNA) where: Base-Base interactions energy: -325.698 where: short stacking energy: -115.533 Base-Backbone interact. energy: -0.064 local terms energy: -111.759474 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -23.607 Dist. restrs. and SS energy: 6.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -372.935925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.935925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.898921 (E_RNA) where: Base-Base interactions energy: -275.293 where: short stacking energy: -88.705 Base-Backbone interact. energy: 2.652 local terms energy: -103.257187 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -21.188 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -21.142 Dist. restrs. and SS energy: 2.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -369.928414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.928414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.150754 (E_RNA) where: Base-Base interactions energy: -276.175 where: short stacking energy: -94.652 Base-Backbone interact. energy: 2.799 local terms energy: -100.774805 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -15.447 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -19.015 Dist. restrs. and SS energy: 4.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -600.498713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.498713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.984901 (E_RNA) where: Base-Base interactions energy: -433.589 where: short stacking energy: -170.616 Base-Backbone interact. energy: -0.283 local terms energy: -167.113170 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -48.891 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: 2, replica: 2 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -591.731568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.731568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.081950 (E_RNA) where: Base-Base interactions energy: -434.484 where: short stacking energy: -162.095 Base-Backbone interact. energy: -0.368 local terms energy: -157.229859 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -45.027 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -546.955553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.955553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.841111 (E_RNA) where: Base-Base interactions energy: -411.914 where: short stacking energy: -154.385 Base-Backbone interact. energy: -0.834 local terms energy: -136.430336 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -40.312 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -569.634841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.634841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.822828 (E_RNA) where: Base-Base interactions energy: -416.806 where: short stacking energy: -155.571 Base-Backbone interact. energy: -1.206 local terms energy: -151.810782 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -44.713 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: 1 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -532.474283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.474283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.663016 (E_RNA) where: Base-Base interactions energy: -392.394 where: short stacking energy: -139.741 Base-Backbone interact. energy: 0.652 local terms energy: -140.921230 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -39.500 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: 6, replica: 5 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -515.854541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.854541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.453750 (E_RNA) where: Base-Base interactions energy: -387.052 where: short stacking energy: -152.289 Base-Backbone interact. energy: 0.133 local terms energy: -132.535227 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -40.473 Dist. restrs. and SS energy: 3.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -443.690791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.690791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.473263 (E_RNA) where: Base-Base interactions energy: -321.894 where: short stacking energy: -119.828 Base-Backbone interact. energy: 0.769 local terms energy: -126.348415 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -28.049 Dist. restrs. and SS energy: 3.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -450.220143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.220143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.000672 (E_RNA) where: Base-Base interactions energy: -329.643 where: short stacking energy: -123.062 Base-Backbone interact. energy: -0.271 local terms energy: -129.086283 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -36.646 Dist. restrs. and SS energy: 8.781 (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: 7 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -375.997360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.997360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.985269 (E_RNA) where: Base-Base interactions energy: -290.079 where: short stacking energy: -103.195 Base-Backbone interact. energy: -0.031 local terms energy: -92.875841 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -10.314 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -19.668 Dist. restrs. and SS energy: 6.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -371.549780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.549780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.015609 (E_RNA) where: Base-Base interactions energy: -263.915 where: short stacking energy: -102.754 Base-Backbone interact. energy: -0.699 local terms energy: -118.401897 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -23.654 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: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -602.700800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.700800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.040127 (E_RNA) where: Base-Base interactions energy: -436.035 where: short stacking energy: -169.193 Base-Backbone interact. energy: -0.009 local terms energy: -166.996000 where: bonds (distance) C4'-P energy: -31.092 bonds (distance) P-C4' energy: -31.348 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -49.893 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: 2, replica: 2 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -584.489476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.489476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.807305 (E_RNA) where: Base-Base interactions energy: -425.728 where: short stacking energy: -164.836 Base-Backbone interact. energy: -0.275 local terms energy: -158.803760 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -32.973 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -45.592 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: 4 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -558.150993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.150993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.153635 (E_RNA) where: Base-Base interactions energy: -410.424 where: short stacking energy: -145.626 Base-Backbone interact. energy: -0.977 local terms energy: -147.752637 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -41.956 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -558.051806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.051806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.434169 (E_RNA) where: Base-Base interactions energy: -415.308 where: short stacking energy: -152.331 Base-Backbone interact. energy: -0.265 local terms energy: -142.861719 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -43.336 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -521.747394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.747394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.003365 (E_RNA) where: Base-Base interactions energy: -391.309 where: short stacking energy: -148.750 Base-Backbone interact. energy: 0.546 local terms energy: -132.240634 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -39.351 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -519.994437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.994437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.525746 (E_RNA) where: Base-Base interactions energy: -389.168 where: short stacking energy: -150.339 Base-Backbone interact. energy: -0.386 local terms energy: -136.102668 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -20.422 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -41.412 Dist. restrs. and SS energy: 4.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.132 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -435.488109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.488109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.059946 (E_RNA) where: Base-Base interactions energy: -335.477 where: short stacking energy: -120.792 Base-Backbone interact. energy: 3.881 local terms energy: -106.463965 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -26.966 Dist. restrs. and SS energy: 2.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -446.557957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.557957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.134837 (E_RNA) where: Base-Base interactions energy: -339.493 where: short stacking energy: -123.963 Base-Backbone interact. energy: -0.786 local terms energy: -112.856361 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -32.265 Dist. restrs. and SS energy: 6.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -391.884457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.884457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.618995 (E_RNA) where: Base-Base interactions energy: -291.600 where: short stacking energy: -111.210 Base-Backbone interact. energy: -0.131 local terms energy: -111.887575 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -21.226 Dist. restrs. and SS energy: 11.735 (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: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -357.448617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.448617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.696981 (E_RNA) where: Base-Base interactions energy: -255.152 where: short stacking energy: -96.318 Base-Backbone interact. energy: 0.166 local terms energy: -114.710646 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -17.678 Dist. restrs. and SS energy: 12.248 (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: 6 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -600.206093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.206093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.516409 (E_RNA) where: Base-Base interactions energy: -437.446 where: short stacking energy: -169.127 Base-Backbone interact. energy: -0.001 local terms energy: -163.069145 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -28.343 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -584.543547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.543547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.066575 (E_RNA) where: Base-Base interactions energy: -429.174 where: short stacking energy: -159.878 Base-Backbone interact. energy: -0.298 local terms energy: -155.595338 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -45.908 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: 3, replica: 8 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -564.931694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.931694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.196359 (E_RNA) where: Base-Base interactions energy: -413.575 where: short stacking energy: -155.467 Base-Backbone interact. energy: -0.483 local terms energy: -151.139159 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -43.253 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: 4 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -531.858395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.858395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.013234 (E_RNA) where: Base-Base interactions energy: -396.756 where: short stacking energy: -145.787 Base-Backbone interact. energy: -0.797 local terms energy: -134.460023 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -38.883 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: 5, replica: 5 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -521.234333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.234333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.913019 (E_RNA) where: Base-Base interactions energy: -386.513 where: short stacking energy: -146.649 Base-Backbone interact. energy: -0.094 local terms energy: -143.310521 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -41.398 Dist. restrs. and SS energy: 6.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.005 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -507.353750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.353750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.242248 (E_RNA) where: Base-Base interactions energy: -377.570 where: short stacking energy: -141.549 Base-Backbone interact. energy: 0.195 local terms energy: -130.867030 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -40.897 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -447.659398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.659398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.573543 (E_RNA) where: Base-Base interactions energy: -343.309 where: short stacking energy: -125.691 Base-Backbone interact. energy: 1.456 local terms energy: -108.720058 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -15.483 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -25.920 Dist. restrs. and SS energy: 2.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -457.023460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.023460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.758407 (E_RNA) where: Base-Base interactions energy: -339.054 where: short stacking energy: -131.604 Base-Backbone interact. energy: 1.660 local terms energy: -128.364975 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -38.081 Dist. restrs. and SS energy: 8.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -391.919364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.919364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.807902 (E_RNA) where: Base-Base interactions energy: -291.094 where: short stacking energy: -90.432 Base-Backbone interact. energy: 2.162 local terms energy: -109.875018 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -24.276 Dist. restrs. and SS energy: 6.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -343.961055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.961055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.179584 (E_RNA) where: Base-Base interactions energy: -255.124 where: short stacking energy: -98.624 Base-Backbone interact. energy: 3.109 local terms energy: -106.164736 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -21.938 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -21.068 Dist. restrs. and SS energy: 14.219 (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: 6 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -603.146907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.146907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.290067 (E_RNA) where: Base-Base interactions energy: -440.183 where: short stacking energy: -169.518 Base-Backbone interact. energy: -0.240 local terms energy: -163.399383 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -598.098296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.098296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.514886 (E_RNA) where: Base-Base interactions energy: -431.547 where: short stacking energy: -161.992 Base-Backbone interact. energy: -0.493 local terms energy: -166.474766 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -35.133 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -46.117 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -565.978389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.978389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.371992 (E_RNA) where: Base-Base interactions energy: -418.897 where: short stacking energy: -156.864 Base-Backbone interact. energy: -0.592 local terms energy: -146.882841 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -44.981 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: 5 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -522.654477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.654477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.221757 (E_RNA) where: Base-Base interactions energy: -391.710 where: short stacking energy: -142.937 Base-Backbone interact. energy: -0.813 local terms energy: -134.993636 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -38.201 Dist. restrs. and SS energy: 3.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.294 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -528.821968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.821968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.371723 (E_RNA) where: Base-Base interactions energy: -393.249 where: short stacking energy: -143.085 Base-Backbone interact. energy: -0.630 local terms energy: -135.493348 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -41.507 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: 1 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -510.207302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.207302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.718021 (E_RNA) where: Base-Base interactions energy: -369.623 where: short stacking energy: -135.873 Base-Backbone interact. energy: -0.444 local terms energy: -142.650807 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -35.618 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -462.209311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.209311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.636814 (E_RNA) where: Base-Base interactions energy: -351.018 where: short stacking energy: -122.356 Base-Backbone interact. energy: -0.368 local terms energy: -116.250650 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -29.478 Dist. restrs. and SS energy: 5.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -452.656049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.656049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.893785 (E_RNA) where: Base-Base interactions energy: -343.999 where: short stacking energy: -119.512 Base-Backbone interact. energy: -0.139 local terms energy: -110.773728 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -10.191 tors. eta vs tors. theta energy: -34.990 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -410.106144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.106144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.753244 (E_RNA) where: Base-Base interactions energy: -307.702 where: short stacking energy: -116.020 Base-Backbone interact. energy: 3.914 local terms energy: -113.966047 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -23.518 Dist. restrs. and SS energy: 7.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -344.634574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.634574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.440994 (E_RNA) where: Base-Base interactions energy: -250.769 where: short stacking energy: -93.835 Base-Backbone interact. energy: -0.015 local terms energy: -106.656666 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -22.602 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -19.466 Dist. restrs. and SS energy: 12.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -602.862880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.862880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.179888 (E_RNA) where: Base-Base interactions energy: -437.687 where: short stacking energy: -169.409 Base-Backbone interact. energy: -0.289 local terms energy: -165.203798 where: bonds (distance) C4'-P energy: -30.245 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -50.814 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: 2 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -591.299030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.299030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.742537 (E_RNA) where: Base-Base interactions energy: -436.982 where: short stacking energy: -165.783 Base-Backbone interact. energy: -0.300 local terms energy: -154.460582 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -33.069 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -45.993 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -541.346104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.346104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.696188 (E_RNA) where: Base-Base interactions energy: -395.902 where: short stacking energy: -151.757 Base-Backbone interact. energy: 0.053 local terms energy: -151.658383 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -27.733 tors. eta vs tors. theta energy: -43.653 Dist. restrs. and SS energy: 4.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.811 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -573.967159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.967159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.227537 (E_RNA) where: Base-Base interactions energy: -415.246 where: short stacking energy: -155.060 Base-Backbone interact. energy: -0.332 local terms energy: -158.649806 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -45.710 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -522.309935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.309935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.208188 (E_RNA) where: Base-Base interactions energy: -381.023 where: short stacking energy: -142.344 Base-Backbone interact. energy: -0.766 local terms energy: -141.419239 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -35.820 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -522.529694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.529694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.113289 (E_RNA) where: Base-Base interactions energy: -391.940 where: short stacking energy: -147.519 Base-Backbone interact. energy: -0.670 local terms energy: -130.503106 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -43.538 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -479.305842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.305842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.324100 (E_RNA) where: Base-Base interactions energy: -361.913 where: short stacking energy: -135.662 Base-Backbone interact. energy: -0.669 local terms energy: -119.741490 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -36.248 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: 8, replica: 9 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -433.948969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.948969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.506371 (E_RNA) where: Base-Base interactions energy: -320.109 where: short stacking energy: -121.671 Base-Backbone interact. energy: -1.445 local terms energy: -117.952977 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -29.059 Dist. restrs. and SS energy: 5.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -391.050998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.050998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.179708 (E_RNA) where: Base-Base interactions energy: -301.018 where: short stacking energy: -113.079 Base-Backbone interact. energy: 2.123 local terms energy: -99.504664 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -20.748 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -22.450 Dist. restrs. and SS energy: 7.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -326.390336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.390336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.176162 (E_RNA) where: Base-Base interactions energy: -230.792 where: short stacking energy: -85.094 Base-Backbone interact. energy: 5.567 local terms energy: -111.951061 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -18.334 Dist. restrs. and SS energy: 10.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -598.713690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.713690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.955209 (E_RNA) where: Base-Base interactions energy: -430.733 where: short stacking energy: -166.113 Base-Backbone interact. energy: -0.003 local terms energy: -168.219198 where: bonds (distance) C4'-P energy: -29.582 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -50.328 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: 59 Temperature: 0.950000 Total energy: -585.373444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.373444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.961378 (E_RNA) where: Base-Base interactions energy: -421.823 where: short stacking energy: -162.616 Base-Backbone interact. energy: -0.689 local terms energy: -163.448751 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -27.991 tors. eta vs tors. theta energy: -44.856 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -532.109278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.109278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.472641 (E_RNA) where: Base-Base interactions energy: -382.743 where: short stacking energy: -143.485 Base-Backbone interact. energy: -0.505 local terms energy: -152.806071 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -43.615 Dist. restrs. and SS energy: 3.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -568.191559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.191559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.535189 (E_RNA) where: Base-Base interactions energy: -419.347 where: short stacking energy: -156.773 Base-Backbone interact. energy: -1.106 local terms energy: -148.082837 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -46.308 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: 5, replica: 1 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -513.020310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.020310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.734465 (E_RNA) where: Base-Base interactions energy: -392.657 where: short stacking energy: -147.246 Base-Backbone interact. energy: 3.584 local terms energy: -125.660927 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -18.230 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -40.537 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -501.490344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.490344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.398181 (E_RNA) where: Base-Base interactions energy: -373.572 where: short stacking energy: -138.554 Base-Backbone interact. energy: 1.226 local terms energy: -131.052215 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -35.672 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -488.762160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.762160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.469777 (E_RNA) where: Base-Base interactions energy: -360.046 where: short stacking energy: -142.430 Base-Backbone interact. energy: -0.767 local terms energy: -133.656768 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -38.460 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: 8, replica: 7 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -414.510571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.510571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.031255 (E_RNA) where: Base-Base interactions energy: -302.581 where: short stacking energy: -109.642 Base-Backbone interact. energy: 0.692 local terms energy: -122.142195 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -24.696 Dist. restrs. and SS energy: 9.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -418.541017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.541017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.052329 (E_RNA) where: Base-Base interactions energy: -310.756 where: short stacking energy: -115.761 Base-Backbone interact. energy: 0.936 local terms energy: -114.232590 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -23.779 Dist. restrs. and SS energy: 5.511 (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: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -334.172125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.172125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.962087 (E_RNA) where: Base-Base interactions energy: -246.834 where: short stacking energy: -74.220 Base-Backbone interact. energy: -1.676 local terms energy: -98.452343 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -18.974 Dist. restrs. and SS energy: 12.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -588.206827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.206827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.385713 (E_RNA) where: Base-Base interactions energy: -432.121 where: short stacking energy: -166.528 Base-Backbone interact. energy: 1.168 local terms energy: -157.432606 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -46.875 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: 6 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -596.986341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.986341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.248737 (E_RNA) where: Base-Base interactions energy: -434.128 where: short stacking energy: -169.028 Base-Backbone interact. energy: -0.411 local terms energy: -162.881549 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -35.284 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -47.422 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -567.236900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.236900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.686797 (E_RNA) where: Base-Base interactions energy: -412.344 where: short stacking energy: -154.126 Base-Backbone interact. energy: 1.517 local terms energy: -156.859632 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -45.022 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: 4, replica: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -526.898006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.898006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.658081 (E_RNA) where: Base-Base interactions energy: -391.069 where: short stacking energy: -147.617 Base-Backbone interact. energy: 1.603 local terms energy: -143.192089 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -44.129 Dist. restrs. and SS energy: 5.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -493.672031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.672031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.450261 (E_RNA) where: Base-Base interactions energy: -363.639 where: short stacking energy: -134.967 Base-Backbone interact. energy: 5.992 local terms energy: -141.803173 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -36.932 Dist. restrs. and SS energy: 5.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -504.203480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.203480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.040815 (E_RNA) where: Base-Base interactions energy: -371.800 where: short stacking energy: -136.192 Base-Backbone interact. energy: -0.220 local terms energy: -134.021467 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -33.772 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -496.794338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.794338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.871008 (E_RNA) where: Base-Base interactions energy: -378.206 where: short stacking energy: -133.228 Base-Backbone interact. energy: -0.530 local terms energy: -121.135215 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -20.141 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -41.581 Dist. restrs. and SS energy: 3.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -397.327056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.327056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.448975 (E_RNA) where: Base-Base interactions energy: -299.021 where: short stacking energy: -105.173 Base-Backbone interact. energy: -0.859 local terms energy: -106.568380 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -11.541 tors. eta vs tors. theta energy: -22.613 Dist. restrs. and SS energy: 9.122 (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: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -425.352699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.352699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.695420 (E_RNA) where: Base-Base interactions energy: -326.482 where: short stacking energy: -127.129 Base-Backbone interact. energy: 0.663 local terms energy: -106.876142 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -26.328 Dist. restrs. and SS energy: 7.343 (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: 3 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -342.907608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.907608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.499209 (E_RNA) where: Base-Base interactions energy: -247.194 where: short stacking energy: -91.875 Base-Backbone interact. energy: -0.929 local terms energy: -105.526592 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -23.707 Dist. restrs. and SS energy: 10.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -586.467825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.467825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.882601 (E_RNA) where: Base-Base interactions energy: -424.038 where: short stacking energy: -160.719 Base-Backbone interact. energy: -0.261 local terms energy: -162.582693 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -30.336 tors. eta vs tors. theta energy: -43.305 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: 2, replica: 6 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -598.612613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.612613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.871238 (E_RNA) where: Base-Base interactions energy: -437.447 where: short stacking energy: -174.466 Base-Backbone interact. energy: -0.001 local terms energy: -161.423252 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -566.351487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.351487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.438640 (E_RNA) where: Base-Base interactions energy: -419.598 where: short stacking energy: -153.565 Base-Backbone interact. energy: -0.120 local terms energy: -146.720427 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -45.360 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: 4, replica: 5 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -535.876092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.876092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.448522 (E_RNA) where: Base-Base interactions energy: -387.927 where: short stacking energy: -148.045 Base-Backbone interact. energy: -0.380 local terms energy: -152.238120 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -32.152 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -41.092 Dist. restrs. and SS energy: 3.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.097 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -498.707084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.707084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.186887 (E_RNA) where: Base-Base interactions energy: -369.412 where: short stacking energy: -142.990 Base-Backbone interact. energy: 0.398 local terms energy: -134.172501 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -36.722 Dist. restrs. and SS energy: 4.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -480.504257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.504257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.855177 (E_RNA) where: Base-Base interactions energy: -353.277 where: short stacking energy: -132.844 Base-Backbone interact. energy: 1.134 local terms energy: -135.712132 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -36.973 Dist. restrs. and SS energy: 7.351 (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: 4 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -506.689692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.689692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.375047 (E_RNA) where: Base-Base interactions energy: -376.648 where: short stacking energy: -141.860 Base-Backbone interact. energy: 2.163 local terms energy: -135.890110 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -32.479 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -40.548 Dist. restrs. and SS energy: 3.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -460.865166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.865166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.386296 (E_RNA) where: Base-Base interactions energy: -353.825 where: short stacking energy: -127.615 Base-Backbone interact. energy: 2.238 local terms energy: -113.798400 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -29.040 Dist. restrs. and SS energy: 4.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -390.159335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.159335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.008478 (E_RNA) where: Base-Base interactions energy: -288.763 where: short stacking energy: -97.450 Base-Backbone interact. energy: 2.558 local terms energy: -111.803625 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -20.863 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -22.119 Dist. restrs. and SS energy: 7.849 (S_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: 61 Temperature: 1.350000 Total energy: -325.452360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.452360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.761365 (E_RNA) where: Base-Base interactions energy: -260.613 where: short stacking energy: -100.966 Base-Backbone interact. energy: -1.184 local terms energy: -81.107562 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -11.379 flat angles C4'-P-C4' energy: -20.233 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -21.200 Dist. restrs. and SS energy: 17.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -600.843811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.843811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.103282 (E_RNA) where: Base-Base interactions energy: -439.665 where: short stacking energy: -169.262 Base-Backbone interact. energy: -0.000 local terms energy: -161.437666 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -50.311 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: 2, replica: 2 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -583.485674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.485674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.917868 (E_RNA) where: Base-Base interactions energy: -428.702 where: short stacking energy: -162.315 Base-Backbone interact. energy: -0.238 local terms energy: -154.978718 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -46.932 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -567.588571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.588571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.802592 (E_RNA) where: Base-Base interactions energy: -418.227 where: short stacking energy: -158.640 Base-Backbone interact. energy: -0.624 local terms energy: -148.952012 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -43.675 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -547.584923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.584923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.191579 (E_RNA) where: Base-Base interactions energy: -403.532 where: short stacking energy: -150.492 Base-Backbone interact. energy: -0.481 local terms energy: -144.178182 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -39.953 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: 5, replica: 1 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -518.672615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.672615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.317434 (E_RNA) where: Base-Base interactions energy: -377.502 where: short stacking energy: -142.470 Base-Backbone interact. energy: -0.641 local terms energy: -141.174686 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -39.764 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: 6, replica: 10 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -468.658251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.658251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.641224 (E_RNA) where: Base-Base interactions energy: -352.621 where: short stacking energy: -127.646 Base-Backbone interact. energy: -2.067 local terms energy: -118.953055 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -18.749 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -39.571 Dist. restrs. and SS energy: 4.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -527.559975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.559975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.608865 (E_RNA) where: Base-Base interactions energy: -394.615 where: short stacking energy: -148.489 Base-Backbone interact. energy: -0.819 local terms energy: -134.832815 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -38.739 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.658 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -439.526675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.526675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.223042 (E_RNA) where: Base-Base interactions energy: -323.219 where: short stacking energy: -109.470 Base-Backbone interact. energy: 3.326 local terms energy: -122.330286 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -25.270 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: 9, replica: 3 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -365.413445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.413445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.720356 (E_RNA) where: Base-Base interactions energy: -270.472 where: short stacking energy: -97.306 Base-Backbone interact. energy: -0.231 local terms energy: -106.017041 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -24.274 Dist. restrs. and SS energy: 11.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -359.328990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.328990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.656930 (E_RNA) where: Base-Base interactions energy: -278.486 where: short stacking energy: -104.603 Base-Backbone interact. energy: 1.668 local terms energy: -89.838976 where: bonds (distance) C4'-P energy: -11.741 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -20.246 Dist. restrs. and SS energy: 7.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -611.221511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.221511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.465274 (E_RNA) where: Base-Base interactions energy: -442.913 where: short stacking energy: -172.797 Base-Backbone interact. energy: -0.001 local terms energy: -168.550716 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -52.172 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -585.582760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.582760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.973542 (E_RNA) where: Base-Base interactions energy: -424.262 where: short stacking energy: -165.437 Base-Backbone interact. energy: -0.741 local terms energy: -160.970409 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -45.612 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: 8 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -570.849976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.849976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.056484 (E_RNA) where: Base-Base interactions energy: -425.335 where: short stacking energy: -159.464 Base-Backbone interact. energy: 0.907 local terms energy: -146.628143 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -44.603 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -550.971993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.971993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.933906 (E_RNA) where: Base-Base interactions energy: -413.482 where: short stacking energy: -155.749 Base-Backbone interact. energy: -0.572 local terms energy: -139.879155 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -40.579 Dist. restrs. and SS energy: 2.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -531.315032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.315032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.540600 (E_RNA) where: Base-Base interactions energy: -392.547 where: short stacking energy: -140.552 Base-Backbone interact. energy: -1.325 local terms energy: -137.668034 where: bonds (distance) C4'-P energy: -15.660 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -39.867 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -515.516328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.516328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.540809 (E_RNA) where: Base-Base interactions energy: -381.197 where: short stacking energy: -139.678 Base-Backbone interact. energy: 0.736 local terms energy: -138.080071 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -39.541 Dist. restrs. and SS energy: 3.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -467.146921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.146921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.577150 (E_RNA) where: Base-Base interactions energy: -335.558 where: short stacking energy: -133.290 Base-Backbone interact. energy: -0.037 local terms energy: -137.982181 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -34.852 Dist. restrs. and SS energy: 6.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -448.270978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.270978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.264124 (E_RNA) where: Base-Base interactions energy: -342.518 where: short stacking energy: -129.088 Base-Backbone interact. energy: 3.633 local terms energy: -114.378884 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -30.717 Dist. restrs. and SS energy: 4.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -373.714672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.714672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.464030 (E_RNA) where: Base-Base interactions energy: -276.894 where: short stacking energy: -92.424 Base-Backbone interact. energy: -2.666 local terms energy: -108.904461 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -24.773 Dist. restrs. and SS energy: 14.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -379.551164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.551164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.473754 (E_RNA) where: Base-Base interactions energy: -287.276 where: short stacking energy: -103.962 Base-Backbone interact. energy: -0.428 local terms energy: -101.769201 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -19.386 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: 2 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -594.906721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.906721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.142728 (E_RNA) where: Base-Base interactions energy: -431.275 where: short stacking energy: -165.735 Base-Backbone interact. energy: -0.485 local terms energy: -163.382965 where: bonds (distance) C4'-P energy: -31.403 bonds (distance) P-C4' energy: -34.213 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -42.569 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: 6 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -598.782921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.782921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.107682 (E_RNA) where: Base-Base interactions energy: -436.636 where: short stacking energy: -168.381 Base-Backbone interact. energy: -0.001 local terms energy: -164.464522 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -31.797 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.995 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -565.743954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.743954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.070654 (E_RNA) where: Base-Base interactions energy: -411.109 where: short stacking energy: -157.522 Base-Backbone interact. energy: -1.321 local terms energy: -153.639695 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -32.943 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -43.594 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -548.962322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.962322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.473788 (E_RNA) where: Base-Base interactions energy: -406.822 where: short stacking energy: -152.032 Base-Backbone interact. energy: -0.735 local terms energy: -141.917512 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -42.440 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: 4 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -518.916715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.916715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.145881 (E_RNA) where: Base-Base interactions energy: -384.838 where: short stacking energy: -144.507 Base-Backbone interact. energy: -0.468 local terms energy: -140.623069 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -38.398 Dist. restrs. and SS energy: 6.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -514.828449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.828449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.400006 (E_RNA) where: Base-Base interactions energy: -387.314 where: short stacking energy: -140.376 Base-Backbone interact. energy: -0.121 local terms energy: -127.964405 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -37.632 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -454.202281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.202281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.151922 (E_RNA) where: Base-Base interactions energy: -342.218 where: short stacking energy: -126.176 Base-Backbone interact. energy: 2.036 local terms energy: -121.969953 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -27.992 Dist. restrs. and SS energy: 7.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -456.213725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.213725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.244711 (E_RNA) where: Base-Base interactions energy: -346.010 where: short stacking energy: -131.610 Base-Backbone interact. energy: 1.614 local terms energy: -118.848944 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -11.529 tors. eta vs tors. theta energy: -35.388 Dist. restrs. and SS energy: 7.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -410.944681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.944681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.393270 (E_RNA) where: Base-Base interactions energy: -322.760 where: short stacking energy: -110.114 Base-Backbone interact. energy: 3.512 local terms energy: -96.145442 where: bonds (distance) C4'-P energy: -10.926 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -8.484 tors. eta vs tors. theta energy: -27.453 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: 10, replica: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -365.123098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.123098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.145812 (E_RNA) where: Base-Base interactions energy: -275.048 where: short stacking energy: -101.155 Base-Backbone interact. energy: -0.739 local terms energy: -96.358556 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -21.858 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -20.555 Dist. restrs. and SS energy: 7.023 (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: 2 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -592.647791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.647791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.797705 (E_RNA) where: Base-Base interactions energy: -423.505 where: short stacking energy: -158.725 Base-Backbone interact. energy: -0.018 local terms energy: -169.274619 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -33.310 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -46.362 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -597.100429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.100429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.133314 (E_RNA) where: Base-Base interactions energy: -437.037 where: short stacking energy: -169.508 Base-Backbone interact. energy: -0.000 local terms energy: -161.007715 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -582.479767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.479767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.785173 (E_RNA) where: Base-Base interactions energy: -421.065 where: short stacking energy: -159.394 Base-Backbone interact. energy: -0.906 local terms energy: -160.814784 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -46.706 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -542.347159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.347159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.354587 (E_RNA) where: Base-Base interactions energy: -392.403 where: short stacking energy: -147.420 Base-Backbone interact. energy: -0.777 local terms energy: -152.174591 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -42.369 Dist. restrs. and SS energy: 3.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -527.333280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.333280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.277538 (E_RNA) where: Base-Base interactions energy: -391.076 where: short stacking energy: -146.373 Base-Backbone interact. energy: -0.994 local terms energy: -139.207502 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -40.018 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: 6, replica: 1 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -515.272691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.272691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.432275 (E_RNA) where: Base-Base interactions energy: -383.826 where: short stacking energy: -137.871 Base-Backbone interact. energy: 1.127 local terms energy: -134.732593 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -41.208 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -451.269739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.269739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.051650 (E_RNA) where: Base-Base interactions energy: -335.430 where: short stacking energy: -121.395 Base-Backbone interact. energy: -0.035 local terms energy: -117.586038 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -27.372 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -466.351242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.351242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.464869 (E_RNA) where: Base-Base interactions energy: -347.743 where: short stacking energy: -130.708 Base-Backbone interact. energy: -0.425 local terms energy: -124.296409 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -35.891 Dist. restrs. and SS energy: 6.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -391.611236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.611236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.119193 (E_RNA) where: Base-Base interactions energy: -292.658 where: short stacking energy: -105.116 Base-Backbone interact. energy: 2.990 local terms energy: -116.451204 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -26.741 Dist. restrs. and SS energy: 14.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -354.326778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.326778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.836293 (E_RNA) where: Base-Base interactions energy: -257.264 where: short stacking energy: -93.924 Base-Backbone interact. energy: -0.368 local terms energy: -105.204838 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -20.631 Dist. restrs. and SS energy: 8.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -602.787466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.787466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.148822 (E_RNA) where: Base-Base interactions energy: -445.552 where: short stacking energy: -172.119 Base-Backbone interact. energy: -0.001 local terms energy: -159.185453 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -50.720 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.589 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -580.518006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.518006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.593418 (E_RNA) where: Base-Base interactions energy: -421.889 where: short stacking energy: -158.502 Base-Backbone interact. energy: -0.265 local terms energy: -158.438806 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -46.059 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: 8 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -571.145770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.145770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.324489 (E_RNA) where: Base-Base interactions energy: -418.176 where: short stacking energy: -154.381 Base-Backbone interact. energy: -0.909 local terms energy: -152.238831 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -43.689 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -544.257184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.257184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.446182 (E_RNA) where: Base-Base interactions energy: -413.312 where: short stacking energy: -153.794 Base-Backbone interact. energy: -0.179 local terms energy: -131.220010 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -41.342 Dist. restrs. and SS energy: 0.189 (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: 4 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -541.307311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.307311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.572031 (E_RNA) where: Base-Base interactions energy: -399.417 where: short stacking energy: -150.921 Base-Backbone interact. energy: -0.579 local terms energy: -146.873160 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -42.612 Dist. restrs. and SS energy: 4.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.296 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -497.669662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.669662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.810464 (E_RNA) where: Base-Base interactions energy: -359.064 where: short stacking energy: -129.110 Base-Backbone interact. energy: -0.062 local terms energy: -141.685183 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -35.875 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: 7, replica: 10 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -447.916287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.916287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.093232 (E_RNA) where: Base-Base interactions energy: -329.896 where: short stacking energy: -122.723 Base-Backbone interact. energy: -0.732 local terms energy: -122.465221 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -36.649 Dist. restrs. and SS energy: 5.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -446.763638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.763638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.698212 (E_RNA) where: Base-Base interactions energy: -340.302 where: short stacking energy: -125.302 Base-Backbone interact. energy: 0.622 local terms energy: -112.018475 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -29.525 Dist. restrs. and SS energy: 4.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -409.216604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.216604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.371912 (E_RNA) where: Base-Base interactions energy: -303.716 where: short stacking energy: -107.461 Base-Backbone interact. energy: 2.585 local terms energy: -112.240739 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -21.613 Dist. restrs. and SS energy: 4.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -348.957421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.957421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.829710 (E_RNA) where: Base-Base interactions energy: -254.411 where: short stacking energy: -86.069 Base-Backbone interact. energy: 0.078 local terms energy: -102.496341 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -21.805 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -20.832 Dist. restrs. and SS energy: 7.872 (S_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: 67 Temperature: 0.900000 Total energy: -601.697564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.697564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.861247 (E_RNA) where: Base-Base interactions energy: -436.573 where: short stacking energy: -168.243 Base-Backbone interact. energy: -0.245 local terms energy: -166.284227 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.240 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -589.840646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.840646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.006726 (E_RNA) where: Base-Base interactions energy: -438.867 where: short stacking energy: -164.223 Base-Backbone interact. energy: -0.898 local terms energy: -150.241920 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -43.844 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: 2 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -579.673210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.673210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.983767 (E_RNA) where: Base-Base interactions energy: -421.031 where: short stacking energy: -156.348 Base-Backbone interact. energy: -0.005 local terms energy: -158.948362 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -547.459662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.459662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.681289 (E_RNA) where: Base-Base interactions energy: -403.188 where: short stacking energy: -151.171 Base-Backbone interact. energy: 1.523 local terms energy: -148.016587 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -44.128 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -530.262475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.262475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.869752 (E_RNA) where: Base-Base interactions energy: -393.580 where: short stacking energy: -152.333 Base-Backbone interact. energy: -0.710 local terms energy: -137.694282 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -42.168 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -520.862336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.862336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.682529 (E_RNA) where: Base-Base interactions energy: -386.075 where: short stacking energy: -142.226 Base-Backbone interact. energy: 5.733 local terms energy: -141.340518 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -39.234 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: 10 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -459.234008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.234008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.912525 (E_RNA) where: Base-Base interactions energy: -343.766 where: short stacking energy: -117.104 Base-Backbone interact. energy: 0.002 local terms energy: -119.148527 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -33.169 Dist. restrs. and SS energy: 3.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -434.769352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.769352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.477981 (E_RNA) where: Base-Base interactions energy: -307.374 where: short stacking energy: -106.902 Base-Backbone interact. energy: 1.332 local terms energy: -131.436065 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -30.232 Dist. restrs. and SS energy: 2.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -424.483917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.483917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.454431 (E_RNA) where: Base-Base interactions energy: -327.370 where: short stacking energy: -117.133 Base-Backbone interact. energy: 1.381 local terms energy: -102.465694 where: bonds (distance) C4'-P energy: -14.344 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -23.656 Dist. restrs. and SS energy: 3.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -354.809465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.809465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.769873 (E_RNA) where: Base-Base interactions energy: -245.963 where: short stacking energy: -97.950 Base-Backbone interact. energy: 0.201 local terms energy: -117.007689 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -20.978 Dist. restrs. and SS energy: 7.960 (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: 8 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -585.999709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.999709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.276617 (E_RNA) where: Base-Base interactions energy: -434.324 where: short stacking energy: -162.619 Base-Backbone interact. energy: -0.279 local terms energy: -151.674058 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -44.976 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -591.523842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.523842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.656132 (E_RNA) where: Base-Base interactions energy: -429.591 where: short stacking energy: -166.236 Base-Backbone interact. energy: -0.239 local terms energy: -162.522781 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -50.939 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -560.630634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.630634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.110349 (E_RNA) where: Base-Base interactions energy: -400.750 where: short stacking energy: -152.652 Base-Backbone interact. energy: -0.611 local terms energy: -160.749537 where: bonds (distance) C4'-P energy: -30.890 bonds (distance) P-C4' energy: -32.150 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -43.685 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -580.978913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.978913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.074059 (E_RNA) where: Base-Base interactions energy: -430.880 where: short stacking energy: -163.775 Base-Backbone interact. energy: -0.044 local terms energy: -150.150134 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -49.139 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: 4 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -531.259678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.259678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.915880 (E_RNA) where: Base-Base interactions energy: -399.319 where: short stacking energy: -152.213 Base-Backbone interact. energy: -0.551 local terms energy: -133.046405 where: bonds (distance) C4'-P energy: -14.816 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -44.612 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -523.817551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.817551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.704455 (E_RNA) where: Base-Base interactions energy: -388.539 where: short stacking energy: -142.564 Base-Backbone interact. energy: -0.279 local terms energy: -135.886911 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -40.051 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -446.021678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.021678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.990777 (E_RNA) where: Base-Base interactions energy: -337.501 where: short stacking energy: -114.316 Base-Backbone interact. energy: 2.177 local terms energy: -114.666716 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -27.704 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: 8, replica: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -447.895309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.895309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.389851 (E_RNA) where: Base-Base interactions energy: -336.491 where: short stacking energy: -121.375 Base-Backbone interact. energy: -0.072 local terms energy: -114.827417 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -21.628 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: -34.242 Dist. restrs. and SS energy: 3.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -432.466592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.466592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.503613 (E_RNA) where: Base-Base interactions energy: -350.103 where: short stacking energy: -113.377 Base-Backbone interact. energy: 11.387 local terms energy: -96.787700 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -12.980 flat angles C4'-P-C4' energy: -22.832 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -24.975 Dist. restrs. and SS energy: 3.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -360.123576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.123576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.715301 (E_RNA) where: Base-Base interactions energy: -273.664 where: short stacking energy: -91.214 Base-Backbone interact. energy: 0.957 local terms energy: -102.008233 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -18.059 Dist. restrs. and SS energy: 14.592 (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: 69 Temperature: 0.900000 Total energy: -583.555780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.555780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.975035 (E_RNA) where: Base-Base interactions energy: -426.351 where: short stacking energy: -155.742 Base-Backbone interact. energy: -0.282 local terms energy: -157.341882 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -45.664 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -590.094471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.094471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.573068 (E_RNA) where: Base-Base interactions energy: -432.687 where: short stacking energy: -164.814 Base-Backbone interact. energy: -0.001 local terms energy: -158.080943 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -46.751 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -551.425207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.425207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.024482 (E_RNA) where: Base-Base interactions energy: -409.004 where: short stacking energy: -150.323 Base-Backbone interact. energy: -0.208 local terms energy: -146.311052 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -42.906 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.498 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -586.419214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.419214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.981403 (E_RNA) where: Base-Base interactions energy: -431.930 where: short stacking energy: -173.905 Base-Backbone interact. energy: -0.158 local terms energy: -154.893390 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -51.428 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -537.892190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.892190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.021067 (E_RNA) where: Base-Base interactions energy: -396.702 where: short stacking energy: -150.307 Base-Backbone interact. energy: 0.613 local terms energy: -143.553378 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -30.215 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -42.026 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -522.399489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.399489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.548282 (E_RNA) where: Base-Base interactions energy: -391.182 where: short stacking energy: -136.005 Base-Backbone interact. energy: -0.882 local terms energy: -130.483967 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -22.614 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -40.462 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: 7, replica: 9 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -446.486847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.486847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.011155 (E_RNA) where: Base-Base interactions energy: -330.739 where: short stacking energy: -118.753 Base-Backbone interact. energy: 0.336 local terms energy: -119.608585 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -28.625 Dist. restrs. and SS energy: 3.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -429.628276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.628276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.260063 (E_RNA) where: Base-Base interactions energy: -323.594 where: short stacking energy: -101.070 Base-Backbone interact. energy: 6.124 local terms energy: -117.790739 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: -28.076 Dist. restrs. and SS energy: 5.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -452.791883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.791883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.044079 (E_RNA) where: Base-Base interactions energy: -333.827 where: short stacking energy: -121.420 Base-Backbone interact. energy: 1.865 local terms energy: -126.082279 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -9.752 tors. eta vs tors. theta energy: -35.440 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: 3 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -373.321353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.321353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.634016 (E_RNA) where: Base-Base interactions energy: -272.094 where: short stacking energy: -102.069 Base-Backbone interact. energy: 0.409 local terms energy: -105.949483 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -23.385 Dist. restrs. and SS energy: 4.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -607.928146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.928146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.240710 (E_RNA) where: Base-Base interactions energy: -434.958 where: short stacking energy: -169.818 Base-Backbone interact. energy: -0.002 local terms energy: -173.293583 where: bonds (distance) C4'-P energy: -30.062 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -575.669891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.669891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.126417 (E_RNA) where: Base-Base interactions energy: -410.323 where: short stacking energy: -153.213 Base-Backbone interact. energy: -0.236 local terms energy: -165.567352 where: bonds (distance) C4'-P energy: -35.210 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -44.057 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: 3, replica: 2 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -590.520260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.520260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.764924 (E_RNA) where: Base-Base interactions energy: -428.647 where: short stacking energy: -165.173 Base-Backbone interact. energy: -0.001 local terms energy: -162.117598 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: -47.741 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: 4, replica: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -556.971842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.971842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.487601 (E_RNA) where: Base-Base interactions energy: -409.344 where: short stacking energy: -151.581 Base-Backbone interact. energy: -0.278 local terms energy: -150.849184 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -44.151 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.984 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -577.945299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.945299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.018190 (E_RNA) where: Base-Base interactions energy: -426.246 where: short stacking energy: -159.951 Base-Backbone interact. energy: -0.453 local terms energy: -151.319023 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -44.907 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: 6, replica: 1 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -505.061320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.061320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.770966 (E_RNA) where: Base-Base interactions energy: -381.856 where: short stacking energy: -130.155 Base-Backbone interact. energy: 1.222 local terms energy: -125.137448 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -36.462 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: 7, replica: 7 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -455.745460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.745460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.624944 (E_RNA) where: Base-Base interactions energy: -347.647 where: short stacking energy: -115.014 Base-Backbone interact. energy: 6.112 local terms energy: -117.089948 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -22.592 Dist. restrs. and SS energy: 2.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -425.967435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.967435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.417125 (E_RNA) where: Base-Base interactions energy: -321.344 where: short stacking energy: -114.674 Base-Backbone interact. energy: 0.433 local terms energy: -114.506139 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -24.920 Dist. restrs. and SS energy: 9.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -439.882156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.882156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.736409 (E_RNA) where: Base-Base interactions energy: -312.529 where: short stacking energy: -113.862 Base-Backbone interact. energy: -0.269 local terms energy: -132.938411 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -32.182 Dist. restrs. and SS energy: 5.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -378.618095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.618095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.318781 (E_RNA) where: Base-Base interactions energy: -299.866 where: short stacking energy: -104.000 Base-Backbone interact. energy: 0.954 local terms energy: -88.406693 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -15.286 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -18.583 Dist. restrs. and SS energy: 8.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -603.342837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.342837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.626903 (E_RNA) where: Base-Base interactions energy: -437.354 where: short stacking energy: -169.282 Base-Backbone interact. energy: -0.001 local terms energy: -166.829870 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -598.994407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.994407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.126223 (E_RNA) where: Base-Base interactions energy: -444.362 where: short stacking energy: -167.389 Base-Backbone interact. energy: -0.004 local terms energy: -154.759849 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -50.794 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: 71 Temperature: 1.000000 Total energy: -574.335710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.335710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.681249 (E_RNA) where: Base-Base interactions energy: -421.804 where: short stacking energy: -154.440 Base-Backbone interact. energy: -0.489 local terms energy: -152.388757 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -44.047 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: 4 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -565.135280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.135280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.273942 (E_RNA) where: Base-Base interactions energy: -417.490 where: short stacking energy: -157.573 Base-Backbone interact. energy: -0.404 local terms energy: -147.661406 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -46.212 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -555.400507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.400507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.571787 (E_RNA) where: Base-Base interactions energy: -405.689 where: short stacking energy: -148.103 Base-Backbone interact. energy: -0.233 local terms energy: -150.442925 where: bonds (distance) C4'-P energy: -31.737 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -44.568 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -508.090359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.090359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.419795 (E_RNA) where: Base-Base interactions energy: -377.308 where: short stacking energy: -142.598 Base-Backbone interact. energy: -0.161 local terms energy: -133.951196 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -35.011 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: 7, replica: 7 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -439.814810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.814810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.585405 (E_RNA) where: Base-Base interactions energy: -317.728 where: short stacking energy: -100.373 Base-Backbone interact. energy: 0.181 local terms energy: -126.038335 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -25.297 Dist. restrs. and SS energy: 3.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -449.954804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.954804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.660542 (E_RNA) where: Base-Base interactions energy: -327.149 where: short stacking energy: -127.787 Base-Backbone interact. energy: 0.918 local terms energy: -131.430468 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -34.193 Dist. restrs. and SS energy: 7.706 (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: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -438.266437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.266437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.582265 (E_RNA) where: Base-Base interactions energy: -324.417 where: short stacking energy: -126.971 Base-Backbone interact. energy: -0.596 local terms energy: -118.569457 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -16.271 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -32.358 Dist. restrs. and SS energy: 5.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -375.736176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.736176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.595494 (E_RNA) where: Base-Base interactions energy: -276.721 where: short stacking energy: -101.555 Base-Backbone interact. energy: 1.180 local terms energy: -106.054156 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -16.394 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -25.696 Dist. restrs. and SS energy: 5.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -611.542885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.542885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.612194 (E_RNA) where: Base-Base interactions energy: -451.362 where: short stacking energy: -171.758 Base-Backbone interact. energy: -0.001 local terms energy: -160.704518 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -597.705363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.705363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.272744 (E_RNA) where: Base-Base interactions energy: -437.566 where: short stacking energy: -169.983 Base-Backbone interact. energy: -0.003 local terms energy: -160.703833 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -49.576 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: 4 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -566.702015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.702015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.720033 (E_RNA) where: Base-Base interactions energy: -412.657 where: short stacking energy: -152.615 Base-Backbone interact. energy: -0.330 local terms energy: -155.557599 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -43.879 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.825 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -571.704944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.704944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.985104 (E_RNA) where: Base-Base interactions energy: -410.207 where: short stacking energy: -151.041 Base-Backbone interact. energy: -0.281 local terms energy: -161.496758 where: bonds (distance) C4'-P energy: -31.637 bonds (distance) P-C4' energy: -33.071 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -46.404 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: 5 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -566.568727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.568727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.835414 (E_RNA) where: Base-Base interactions energy: -422.679 where: short stacking energy: -158.513 Base-Backbone interact. energy: -0.817 local terms energy: -143.339505 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -44.395 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -515.368788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.368788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.558397 (E_RNA) where: Base-Base interactions energy: -375.319 where: short stacking energy: -142.285 Base-Backbone interact. energy: -1.833 local terms energy: -140.406668 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -38.493 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: 7 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -436.466163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.466163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.059581 (E_RNA) where: Base-Base interactions energy: -323.433 where: short stacking energy: -114.582 Base-Backbone interact. energy: -1.323 local terms energy: -120.303891 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -26.565 Dist. restrs. and SS energy: 8.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -460.053523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.053523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.609115 (E_RNA) where: Base-Base interactions energy: -329.367 where: short stacking energy: -121.590 Base-Backbone interact. energy: -0.015 local terms energy: -135.673741 where: bonds (distance) C4'-P energy: -31.449 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -32.481 Dist. restrs. and SS energy: 4.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -415.462489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.462489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.764466 (E_RNA) where: Base-Base interactions energy: -329.221 where: short stacking energy: -120.707 Base-Backbone interact. energy: 3.191 local terms energy: -93.734216 where: bonds (distance) C4'-P energy: -10.132 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -24.600 Dist. restrs. and SS energy: 4.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -410.005609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.005609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.595837 (E_RNA) where: Base-Base interactions energy: -315.387 where: short stacking energy: -115.321 Base-Backbone interact. energy: 0.180 local terms energy: -101.388754 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -24.083 Dist. restrs. and SS energy: 6.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -603.217214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.217214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.253737 (E_RNA) where: Base-Base interactions energy: -442.884 where: short stacking energy: -170.384 Base-Backbone interact. energy: -0.001 local terms energy: -160.595305 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -598.996944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.996944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.123820 (E_RNA) where: Base-Base interactions energy: -438.685 where: short stacking energy: -166.060 Base-Backbone interact. energy: -0.008 local terms energy: -160.431438 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -50.807 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: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -566.026371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.026371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.567873 (E_RNA) where: Base-Base interactions energy: -415.944 where: short stacking energy: -155.432 Base-Backbone interact. energy: -0.660 local terms energy: -149.963854 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -570.107326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.107326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.305362 (E_RNA) where: Base-Base interactions energy: -421.019 where: short stacking energy: -159.795 Base-Backbone interact. energy: -0.014 local terms energy: -149.271744 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -47.104 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: 5 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -563.328432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.328432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.032016 (E_RNA) where: Base-Base interactions energy: -415.026 where: short stacking energy: -154.987 Base-Backbone interact. energy: -0.323 local terms energy: -148.683799 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -45.141 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -489.126545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.126545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.943512 (E_RNA) where: Base-Base interactions energy: -365.186 where: short stacking energy: -139.851 Base-Backbone interact. energy: 1.246 local terms energy: -130.002933 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -36.989 Dist. restrs. and SS energy: 4.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -446.847414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.847414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.203199 (E_RNA) where: Base-Base interactions energy: -336.163 where: short stacking energy: -116.067 Base-Backbone interact. energy: -1.229 local terms energy: -113.811236 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -27.566 Dist. restrs. and SS energy: 4.356 (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: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -448.634783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.634783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.494630 (E_RNA) where: Base-Base interactions energy: -349.861 where: short stacking energy: -129.833 Base-Backbone interact. energy: -0.321 local terms energy: -106.254699 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -12.541 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -29.409 Dist. restrs. and SS energy: 5.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.942 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -428.170665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.170665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.952576 (E_RNA) where: Base-Base interactions energy: -328.521 where: short stacking energy: -127.825 Base-Backbone interact. energy: -0.560 local terms energy: -104.871357 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -21.923 Dist. restrs. and SS energy: 5.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -371.428922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.428922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.306010 (E_RNA) where: Base-Base interactions energy: -276.889 where: short stacking energy: -95.867 Base-Backbone interact. energy: -0.393 local terms energy: -100.024546 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -14.223 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -20.850 Dist. restrs. and SS energy: 5.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -606.487614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.487614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.719250 (E_RNA) where: Base-Base interactions energy: -448.507 where: short stacking energy: -172.259 Base-Backbone interact. energy: -0.001 local terms energy: -158.610147 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -602.442267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.442267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.562502 (E_RNA) where: Base-Base interactions energy: -445.150 where: short stacking energy: -169.316 Base-Backbone interact. energy: -0.003 local terms energy: -157.408614 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -48.836 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: 3, replica: 4 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -568.840372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.840372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.120428 (E_RNA) where: Base-Base interactions energy: -424.429 where: short stacking energy: -161.777 Base-Backbone interact. energy: -0.394 local terms energy: -144.606004 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -45.854 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -560.313872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.313872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.532020 (E_RNA) where: Base-Base interactions energy: -413.054 where: short stacking energy: -155.601 Base-Backbone interact. energy: -0.287 local terms energy: -147.191307 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -46.453 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -563.013483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.013483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.301283 (E_RNA) where: Base-Base interactions energy: -415.704 where: short stacking energy: -156.975 Base-Backbone interact. energy: -0.207 local terms energy: -147.390340 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -35.457 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -43.850 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: 6, replica: 1 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -492.159838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.159838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.638012 (E_RNA) where: Base-Base interactions energy: -369.113 where: short stacking energy: -132.887 Base-Backbone interact. energy: -0.423 local terms energy: -123.102725 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -25.880 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -456.677941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.677941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.090287 (E_RNA) where: Base-Base interactions energy: -340.976 where: short stacking energy: -122.553 Base-Backbone interact. energy: 2.708 local terms energy: -122.821982 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -27.700 Dist. restrs. and SS energy: 4.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -445.149101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.149101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.938952 (E_RNA) where: Base-Base interactions energy: -327.429 where: short stacking energy: -124.927 Base-Backbone interact. energy: -0.645 local terms energy: -121.865493 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -30.100 Dist. restrs. and SS energy: 4.790 (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: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -430.557335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.557335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.185846 (E_RNA) where: Base-Base interactions energy: -309.410 where: short stacking energy: -109.491 Base-Backbone interact. energy: -1.248 local terms energy: -127.527549 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -24.155 Dist. restrs. and SS energy: 7.629 (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: 3 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -381.044773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.044773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.011686 (E_RNA) where: Base-Base interactions energy: -277.010 where: short stacking energy: -104.314 Base-Backbone interact. energy: -0.519 local terms energy: -114.483338 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -26.447 Dist. restrs. and SS energy: 10.967 (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: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -598.279658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.279658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.465758 (E_RNA) where: Base-Base interactions energy: -439.804 where: short stacking energy: -167.865 Base-Backbone interact. energy: -0.001 local terms energy: -158.806297 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -51.439 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -568.785420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.785420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.849857 (E_RNA) where: Base-Base interactions energy: -412.756 where: short stacking energy: -149.258 Base-Backbone interact. energy: -0.523 local terms energy: -157.045724 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -46.322 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.474 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -601.886084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.886084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.009870 (E_RNA) where: Base-Base interactions energy: -437.387 where: short stacking energy: -166.304 Base-Backbone interact. energy: -0.002 local terms energy: -164.620405 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -52.000 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -564.081890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.081890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.573140 (E_RNA) where: Base-Base interactions energy: -410.876 where: short stacking energy: -155.770 Base-Backbone interact. energy: -0.198 local terms energy: -153.498830 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -47.358 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -552.293395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.293395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.605861 (E_RNA) where: Base-Base interactions energy: -408.515 where: short stacking energy: -147.919 Base-Backbone interact. energy: -0.157 local terms energy: -143.933523 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -46.235 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: 75 Temperature: 1.150000 Total energy: -491.887409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.887409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.686949 (E_RNA) where: Base-Base interactions energy: -365.308 where: short stacking energy: -139.130 Base-Backbone interact. energy: 2.938 local terms energy: -135.316881 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -36.541 Dist. restrs. and SS energy: 5.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -437.309125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.309125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.654951 (E_RNA) where: Base-Base interactions energy: -340.138 where: short stacking energy: -122.267 Base-Backbone interact. energy: 7.284 local terms energy: -108.799962 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -24.477 Dist. restrs. and SS energy: 4.346 (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: 9 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -424.678012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.678012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.226904 (E_RNA) where: Base-Base interactions energy: -304.826 where: short stacking energy: -108.369 Base-Backbone interact. energy: 1.355 local terms energy: -124.756295 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -25.176 Dist. restrs. and SS energy: 3.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -444.623463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.623463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.513668 (E_RNA) where: Base-Base interactions energy: -334.194 where: short stacking energy: -127.181 Base-Backbone interact. energy: 0.311 local terms energy: -122.630317 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -32.436 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: 10, replica: 3 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -380.848674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.848674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.117251 (E_RNA) where: Base-Base interactions energy: -299.966 where: short stacking energy: -106.261 Base-Backbone interact. energy: 0.704 local terms energy: -86.855436 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -6.346 tors. eta vs tors. theta energy: -20.443 Dist. restrs. and SS energy: 5.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -581.411033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.411033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.990160 (E_RNA) where: Base-Base interactions energy: -428.624 where: short stacking energy: -164.548 Base-Backbone interact. energy: -0.800 local terms energy: -152.825282 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -44.579 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -594.153551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.153551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.376107 (E_RNA) where: Base-Base interactions energy: -434.192 where: short stacking energy: -171.235 Base-Backbone interact. energy: -0.005 local terms energy: -160.178416 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -49.936 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: 2 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -598.309817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.309817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.413852 (E_RNA) where: Base-Base interactions energy: -435.293 where: short stacking energy: -164.951 Base-Backbone interact. energy: -0.002 local terms energy: -163.119455 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -566.573616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.573616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.026160 (E_RNA) where: Base-Base interactions energy: -408.982 where: short stacking energy: -152.173 Base-Backbone interact. energy: -0.630 local terms energy: -157.414052 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -46.806 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -549.352242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.352242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.625683 (E_RNA) where: Base-Base interactions energy: -404.550 where: short stacking energy: -155.103 Base-Backbone interact. energy: 0.674 local terms energy: -145.750102 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -47.135 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -482.563283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.563283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.025768 (E_RNA) where: Base-Base interactions energy: -358.775 where: short stacking energy: -124.883 Base-Backbone interact. energy: -0.088 local terms energy: -129.162753 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -32.021 Dist. restrs. and SS energy: 5.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -452.762172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.762172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.734076 (E_RNA) where: Base-Base interactions energy: -344.187 where: short stacking energy: -119.004 Base-Backbone interact. energy: -0.399 local terms energy: -114.148429 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -26.344 Dist. restrs. and SS energy: 5.972 (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: 9 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -414.324854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.324854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.682146 (E_RNA) where: Base-Base interactions energy: -312.298 where: short stacking energy: -112.656 Base-Backbone interact. energy: 0.207 local terms energy: -112.590945 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -21.299 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -19.502 Dist. restrs. and SS energy: 10.357 (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: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -428.780062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.780062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.510033 (E_RNA) where: Base-Base interactions energy: -311.366 where: short stacking energy: -114.971 Base-Backbone interact. energy: -0.599 local terms energy: -121.545370 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -32.414 Dist. restrs. and SS energy: 4.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -395.948325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.948325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.780629 (E_RNA) where: Base-Base interactions energy: -291.145 where: short stacking energy: -108.478 Base-Backbone interact. energy: 1.387 local terms energy: -112.022181 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -24.104 Dist. restrs. and SS energy: 5.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -585.252653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.252653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.733930 (E_RNA) where: Base-Base interactions energy: -420.914 where: short stacking energy: -161.143 Base-Backbone interact. energy: -0.030 local terms energy: -166.155164 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -47.254 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.364 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -603.841757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.841757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.880686 (E_RNA) where: Base-Base interactions energy: -439.741 where: short stacking energy: -168.769 Base-Backbone interact. energy: -0.000 local terms energy: -164.139238 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -51.887 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -587.422109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.422109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.458503 (E_RNA) where: Base-Base interactions energy: -431.863 where: short stacking energy: -168.430 Base-Backbone interact. energy: -0.002 local terms energy: -155.658777 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -578.028506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.028506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.391566 (E_RNA) where: Base-Base interactions energy: -419.715 where: short stacking energy: -154.660 Base-Backbone interact. energy: 0.139 local terms energy: -158.815566 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -46.919 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -562.127483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.127483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.184101 (E_RNA) where: Base-Base interactions energy: -415.686 where: short stacking energy: -156.789 Base-Backbone interact. energy: -0.690 local terms energy: -145.807352 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -46.153 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -486.733012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.733012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.607449 (E_RNA) where: Base-Base interactions energy: -352.636 where: short stacking energy: -123.108 Base-Backbone interact. energy: 0.534 local terms energy: -135.505249 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -36.037 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -438.965302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.965302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.481142 (E_RNA) where: Base-Base interactions energy: -331.097 where: short stacking energy: -114.735 Base-Backbone interact. energy: 2.616 local terms energy: -112.999764 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -22.293 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -440.303679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.303679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.938407 (E_RNA) where: Base-Base interactions energy: -328.575 where: short stacking energy: -121.151 Base-Backbone interact. energy: -1.487 local terms energy: -117.876153 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -13.902 flat angles C4'-P-C4' energy: -21.668 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -30.839 Dist. restrs. and SS energy: 7.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -429.687033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.687033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.115255 (E_RNA) where: Base-Base interactions energy: -309.946 where: short stacking energy: -106.968 Base-Backbone interact. energy: -0.032 local terms energy: -122.137399 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -25.567 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -382.056298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.056298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.023397 (E_RNA) where: Base-Base interactions energy: -273.845 where: short stacking energy: -95.254 Base-Backbone interact. energy: 0.057 local terms energy: -117.235231 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -25.493 Dist. restrs. and SS energy: 8.967 (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: 2 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -604.193688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.193688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.674288 (E_RNA) where: Base-Base interactions energy: -436.120 where: short stacking energy: -172.263 Base-Backbone interact. energy: -0.001 local terms energy: -168.552763 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -32.177 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -52.167 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -579.387594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.387594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.584402 (E_RNA) where: Base-Base interactions energy: -431.146 where: short stacking energy: -164.039 Base-Backbone interact. energy: -0.565 local terms energy: -149.266373 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -45.834 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.393 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -599.599874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.599874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.599874 (E_RNA) where: Base-Base interactions energy: -434.615 where: short stacking energy: -164.807 Base-Backbone interact. energy: -0.011 local terms energy: -165.067903 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -35.018 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -51.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -582.637866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.637866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.660249 (E_RNA) where: Base-Base interactions energy: -429.123 where: short stacking energy: -164.429 Base-Backbone interact. energy: -0.239 local terms energy: -153.506198 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: 0.022 (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: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -553.788218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.788218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.562760 (E_RNA) where: Base-Base interactions energy: -409.832 where: short stacking energy: -151.843 Base-Backbone interact. energy: -0.296 local terms energy: -144.434527 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -43.451 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -504.294414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.294414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.896172 (E_RNA) where: Base-Base interactions energy: -375.364 where: short stacking energy: -135.489 Base-Backbone interact. energy: 1.168 local terms energy: -134.700109 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -33.316 Dist. restrs. and SS energy: 4.602 (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: 7 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -432.870698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.870698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.058799 (E_RNA) where: Base-Base interactions energy: -318.136 where: short stacking energy: -123.241 Base-Backbone interact. energy: -0.673 local terms energy: -120.249320 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -21.297 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: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -436.348679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.348679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.723420 (E_RNA) where: Base-Base interactions energy: -316.094 where: short stacking energy: -121.630 Base-Backbone interact. energy: -1.021 local terms energy: -133.608275 where: bonds (distance) C4'-P energy: -30.826 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -30.448 Dist. restrs. and SS energy: 14.375 (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: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -416.553428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.553428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.536364 (E_RNA) where: Base-Base interactions energy: -306.042 where: short stacking energy: -109.075 Base-Backbone interact. energy: -0.756 local terms energy: -115.738384 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -20.826 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -24.733 Dist. restrs. and SS energy: 5.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -403.588078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.588078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.274656 (E_RNA) where: Base-Base interactions energy: -310.284 where: short stacking energy: -107.619 Base-Backbone interact. energy: -0.655 local terms energy: -96.335149 where: bonds (distance) C4'-P energy: -11.407 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -21.326 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -22.239 Dist. restrs. and SS energy: 3.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -604.526403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.526403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.841474 (E_RNA) where: Base-Base interactions energy: -441.049 where: short stacking energy: -171.938 Base-Backbone interact. energy: -0.019 local terms energy: -163.774158 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -51.590 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: 8 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -608.546053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.546053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.799347 (E_RNA) where: Base-Base interactions energy: -448.572 where: short stacking energy: -169.768 Base-Backbone interact. energy: -0.324 local terms energy: -160.194222 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -51.317 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -571.496865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.496865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.844099 (E_RNA) where: Base-Base interactions energy: -421.057 where: short stacking energy: -160.280 Base-Backbone interact. energy: 0.228 local terms energy: -151.014690 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -45.794 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -596.576790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.576790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.664329 (E_RNA) where: Base-Base interactions energy: -434.962 where: short stacking energy: -171.681 Base-Backbone interact. energy: -0.001 local terms energy: -161.701486 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -48.407 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -556.536671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.536671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.026768 (E_RNA) where: Base-Base interactions energy: -408.570 where: short stacking energy: -154.581 Base-Backbone interact. energy: -0.777 local terms energy: -147.680105 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -45.964 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -488.508397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.508397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.290827 (E_RNA) where: Base-Base interactions energy: -359.502 where: short stacking energy: -120.772 Base-Backbone interact. energy: 2.034 local terms energy: -137.822863 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -34.972 Dist. restrs. and SS energy: 6.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -448.067375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.067375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.002049 (E_RNA) where: Base-Base interactions energy: -329.633 where: short stacking energy: -107.866 Base-Backbone interact. energy: -0.264 local terms energy: -120.104970 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -22.468 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -434.012496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.012496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.504801 (E_RNA) where: Base-Base interactions energy: -325.804 where: short stacking energy: -122.620 Base-Backbone interact. energy: 1.929 local terms energy: -117.629458 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -25.035 Dist. restrs. and SS energy: 7.492 (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: 9 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -388.657556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.657556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.692845 (E_RNA) where: Base-Base interactions energy: -290.851 where: short stacking energy: -102.555 Base-Backbone interact. energy: 2.260 local terms energy: -103.102266 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -21.065 Dist. restrs. and SS energy: 3.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -394.007738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.007738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.639503 (E_RNA) where: Base-Base interactions energy: -298.560 where: short stacking energy: -115.926 Base-Backbone interact. energy: -0.639 local terms energy: -103.440570 where: bonds (distance) C4'-P energy: -11.477 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -23.266 Dist. restrs. and SS energy: 8.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -600.973750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.973750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.171318 (E_RNA) where: Base-Base interactions energy: -434.998 where: short stacking energy: -167.860 Base-Backbone interact. energy: -0.588 local terms energy: -165.585549 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: -51.353 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -601.929746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.929746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.176950 (E_RNA) where: Base-Base interactions energy: -443.557 where: short stacking energy: -171.165 Base-Backbone interact. energy: -0.003 local terms energy: -158.617314 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -50.579 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: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -590.453533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.453533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.676512 (E_RNA) where: Base-Base interactions energy: -441.409 where: short stacking energy: -170.142 Base-Backbone interact. energy: -0.001 local terms energy: -149.266343 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -576.443316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.443316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.621519 (E_RNA) where: Base-Base interactions energy: -422.655 where: short stacking energy: -157.792 Base-Backbone interact. energy: -0.205 local terms energy: -153.761934 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -35.757 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -45.548 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: 5, replica: 5 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -561.882834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.882834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.016136 (E_RNA) where: Base-Base interactions energy: -422.570 where: short stacking energy: -153.809 Base-Backbone interact. energy: -0.260 local terms energy: -139.185493 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -45.070 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -494.289085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.289085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.322472 (E_RNA) where: Base-Base interactions energy: -387.682 where: short stacking energy: -136.284 Base-Backbone interact. energy: 2.708 local terms energy: -115.348626 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -30.665 Dist. restrs. and SS energy: 6.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -436.367772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.367772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.060443 (E_RNA) where: Base-Base interactions energy: -325.419 where: short stacking energy: -117.954 Base-Backbone interact. energy: 0.264 local terms energy: -117.904878 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -23.292 Dist. restrs. and SS energy: 6.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -425.376236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.376236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.067237 (E_RNA) where: Base-Base interactions energy: -316.745 where: short stacking energy: -106.058 Base-Backbone interact. energy: 7.023 local terms energy: -117.345705 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -25.273 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: 9, replica: 3 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -412.143506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.143506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.757764 (E_RNA) where: Base-Base interactions energy: -317.976 where: short stacking energy: -110.538 Base-Backbone interact. energy: 2.494 local terms energy: -101.275903 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -21.210 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -22.425 Dist. restrs. and SS energy: 4.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -397.980351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.980351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.281689 (E_RNA) where: Base-Base interactions energy: -287.369 where: short stacking energy: -104.643 Base-Backbone interact. energy: -0.411 local terms energy: -117.500907 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -25.833 Dist. restrs. and SS energy: 7.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -598.077800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.077800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.151754 (E_RNA) where: Base-Base interactions energy: -438.386 where: short stacking energy: -168.192 Base-Backbone interact. energy: -0.000 local terms energy: -159.765745 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -50.877 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: 2 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -596.021633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.021633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.096337 (E_RNA) where: Base-Base interactions energy: -442.050 where: short stacking energy: -165.346 Base-Backbone interact. energy: 0.014 local terms energy: -154.059638 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -49.902 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: 6 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -587.886013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.886013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.361298 (E_RNA) where: Base-Base interactions energy: -434.685 where: short stacking energy: -165.120 Base-Backbone interact. energy: -0.004 local terms energy: -153.672903 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -52.565 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -570.543358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.543358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.803156 (E_RNA) where: Base-Base interactions energy: -417.487 where: short stacking energy: -158.520 Base-Backbone interact. energy: -0.352 local terms energy: -152.964084 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -44.286 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -563.134095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.134095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.435294 (E_RNA) where: Base-Base interactions energy: -409.157 where: short stacking energy: -155.122 Base-Backbone interact. energy: 0.056 local terms energy: -154.334864 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -46.688 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: 10 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -436.110397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.110397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.220068 (E_RNA) where: Base-Base interactions energy: -320.836 where: short stacking energy: -115.688 Base-Backbone interact. energy: 1.556 local terms energy: -123.940312 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -25.215 Dist. restrs. and SS energy: 7.110 (S_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: 81 Temperature: 1.200000 Total energy: -469.203101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.203101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.416898 (E_RNA) where: Base-Base interactions energy: -353.538 where: short stacking energy: -133.426 Base-Backbone interact. energy: -0.019 local terms energy: -123.860412 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -33.018 Dist. restrs. and SS energy: 8.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -413.416353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.416353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.071844 (E_RNA) where: Base-Base interactions energy: -307.649 where: short stacking energy: -115.784 Base-Backbone interact. energy: 0.836 local terms energy: -111.259233 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -22.508 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: 9, replica: 7 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -416.451354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.451354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.713957 (E_RNA) where: Base-Base interactions energy: -312.523 where: short stacking energy: -102.132 Base-Backbone interact. energy: 3.441 local terms energy: -109.631990 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -23.782 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -392.729286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.729286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.447874 (E_RNA) where: Base-Base interactions energy: -297.337 where: short stacking energy: -110.364 Base-Backbone interact. energy: -0.694 local terms energy: -100.416258 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -21.496 Dist. restrs. and SS energy: 5.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -603.979875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.979875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.992359 (E_RNA) where: Base-Base interactions energy: -435.123 where: short stacking energy: -169.523 Base-Backbone interact. energy: -0.001 local terms energy: -168.868891 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -32.389 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -27.495 tors. eta vs tors. theta energy: -51.543 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -602.396438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.396438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.579986 (E_RNA) where: Base-Base interactions energy: -438.844 where: short stacking energy: -173.989 Base-Backbone interact. energy: -0.041 local terms energy: -163.695029 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -50.373 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: 5 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -570.109537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.109537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.243204 (E_RNA) where: Base-Base interactions energy: -419.029 where: short stacking energy: -160.592 Base-Backbone interact. energy: -0.048 local terms energy: -151.166539 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -19.261 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -44.283 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -587.395414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.395414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.560022 (E_RNA) where: Base-Base interactions energy: -434.302 where: short stacking energy: -168.976 Base-Backbone interact. energy: -0.001 local terms energy: -153.256799 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -48.053 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -553.274878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.274878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.529143 (E_RNA) where: Base-Base interactions energy: -408.378 where: short stacking energy: -154.235 Base-Backbone interact. energy: -0.459 local terms energy: -144.715862 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -43.884 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -449.525630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.525630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.692970 (E_RNA) where: Base-Base interactions energy: -319.209 where: short stacking energy: -120.617 Base-Backbone interact. energy: -0.776 local terms energy: -133.708606 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -33.328 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: 7, replica: 3 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -441.631945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.631945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.325264 (E_RNA) where: Base-Base interactions energy: -327.593 where: short stacking energy: -124.075 Base-Backbone interact. energy: 0.112 local terms energy: -118.844541 where: bonds (distance) C4'-P energy: -12.954 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -29.278 Dist. restrs. and SS energy: 4.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -447.403042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.403042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.260101 (E_RNA) where: Base-Base interactions energy: -337.156 where: short stacking energy: -120.899 Base-Backbone interact. energy: 5.015 local terms energy: -118.119525 where: bonds (distance) C4'-P energy: -16.225 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -30.663 Dist. restrs. and SS energy: 2.857 (S_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: 82 Temperature: 1.300000 Total energy: -417.431273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.431273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.877410 (E_RNA) where: Base-Base interactions energy: -319.668 where: short stacking energy: -110.652 Base-Backbone interact. energy: 2.927 local terms energy: -105.135611 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -21.565 Dist. restrs. and SS energy: 4.446 (S_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: 82 Temperature: 1.350000 Total energy: -398.616951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.616951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.988531 (E_RNA) where: Base-Base interactions energy: -292.515 where: short stacking energy: -114.535 Base-Backbone interact. energy: 0.085 local terms energy: -116.558065 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -19.936 Dist. restrs. and SS energy: 10.372 (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: 2 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -599.851634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.851634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.153580 (E_RNA) where: Base-Base interactions energy: -442.013 where: short stacking energy: -173.349 Base-Backbone interact. energy: 1.119 local terms energy: -159.259783 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -29.300 tors. eta vs tors. theta energy: -50.879 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: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -582.470052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.470052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.966598 (E_RNA) where: Base-Base interactions energy: -423.399 where: short stacking energy: -162.417 Base-Backbone interact. energy: -0.167 local terms energy: -159.399738 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -44.738 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -595.467939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.467939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.701499 (E_RNA) where: Base-Base interactions energy: -445.043 where: short stacking energy: -169.236 Base-Backbone interact. energy: -0.240 local terms energy: -150.418699 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -582.906544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.906544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.202828 (E_RNA) where: Base-Base interactions energy: -416.007 where: short stacking energy: -162.099 Base-Backbone interact. energy: -0.001 local terms energy: -167.195165 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -33.765 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -49.593 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: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -566.258001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.258001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.685829 (E_RNA) where: Base-Base interactions energy: -414.561 where: short stacking energy: -155.349 Base-Backbone interact. energy: -0.575 local terms energy: -151.550053 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -45.014 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: 3 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -470.350541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.350541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.437793 (E_RNA) where: Base-Base interactions energy: -354.759 where: short stacking energy: -129.204 Base-Backbone interact. energy: 2.519 local terms energy: -121.197467 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -23.296 Dist. restrs. and SS energy: 3.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -429.199489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.199489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.959864 (E_RNA) where: Base-Base interactions energy: -311.398 where: short stacking energy: -113.728 Base-Backbone interact. energy: 3.516 local terms energy: -127.078415 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -29.508 Dist. restrs. and SS energy: 5.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -419.651745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.651745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.276602 (E_RNA) where: Base-Base interactions energy: -315.567 where: short stacking energy: -118.035 Base-Backbone interact. energy: -0.431 local terms energy: -108.278562 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -23.037 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -25.505 Dist. restrs. and SS energy: 4.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -426.238567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.238567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.240407 (E_RNA) where: Base-Base interactions energy: -313.977 where: short stacking energy: -104.091 Base-Backbone interact. energy: -0.212 local terms energy: -116.051606 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -25.317 Dist. restrs. and SS energy: 4.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -415.359343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.359343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.048268 (E_RNA) where: Base-Base interactions energy: -316.726 where: short stacking energy: -108.864 Base-Backbone interact. energy: 1.121 local terms energy: -106.443316 where: bonds (distance) C4'-P energy: -12.054 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -24.203 Dist. restrs. and SS energy: 6.689 (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: 2 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -595.116714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.116714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.628335 (E_RNA) where: Base-Base interactions energy: -433.992 where: short stacking energy: -166.286 Base-Backbone interact. energy: -0.024 local terms energy: -161.612194 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -31.519 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -46.635 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -569.458150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.458150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.040224 (E_RNA) where: Base-Base interactions energy: -418.475 where: short stacking energy: -159.665 Base-Backbone interact. energy: -0.194 local terms energy: -151.371176 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -46.166 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: 3, replica: 8 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -579.428177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.428177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.638727 (E_RNA) where: Base-Base interactions energy: -436.148 where: short stacking energy: -170.699 Base-Backbone interact. energy: -0.001 local terms energy: -143.489345 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -49.189 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: 6 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -577.247886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.247886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.542675 (E_RNA) where: Base-Base interactions energy: -433.023 where: short stacking energy: -169.524 Base-Backbone interact. energy: -0.001 local terms energy: -144.519535 where: bonds (distance) C4'-P energy: -13.178 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -51.206 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: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -555.970905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.970905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.248455 (E_RNA) where: Base-Base interactions energy: -408.723 where: short stacking energy: -157.400 Base-Backbone interact. energy: -0.768 local terms energy: -148.071203 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -46.609 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.313 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -471.885808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.885808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.324421 (E_RNA) where: Base-Base interactions energy: -356.176 where: short stacking energy: -134.647 Base-Backbone interact. energy: 5.214 local terms energy: -122.362314 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -21.642 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -26.914 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -405.734775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.734775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.312846 (E_RNA) where: Base-Base interactions energy: -287.995 where: short stacking energy: -108.400 Base-Backbone interact. energy: -0.817 local terms energy: -123.501264 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -21.603 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -29.005 Dist. restrs. and SS energy: 6.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -408.963169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.963169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.502797 (E_RNA) where: Base-Base interactions energy: -299.340 where: short stacking energy: -104.658 Base-Backbone interact. energy: 2.362 local terms energy: -119.524694 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -24.083 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: 9, replica: 1 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -434.185976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.185976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.665146 (E_RNA) where: Base-Base interactions energy: -314.638 where: short stacking energy: -114.632 Base-Backbone interact. energy: -2.186 local terms energy: -122.840465 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -27.980 Dist. restrs. and SS energy: 5.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -399.613882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.613882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.924646 (E_RNA) where: Base-Base interactions energy: -303.901 where: short stacking energy: -112.627 Base-Backbone interact. energy: 0.721 local terms energy: -100.744925 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -3.463 tors. eta vs tors. theta energy: -21.758 Dist. restrs. and SS energy: 4.311 (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: 85 Temperature: 0.900000 Total energy: -605.037866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.037866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.602707 (E_RNA) where: Base-Base interactions energy: -437.141 where: short stacking energy: -169.576 Base-Backbone interact. energy: -0.001 local terms energy: -168.460231 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -32.399 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -51.828 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: 8 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -594.047688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.047688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.210476 (E_RNA) where: Base-Base interactions energy: -437.009 where: short stacking energy: -167.954 Base-Backbone interact. energy: -0.000 local terms energy: -157.200725 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -47.309 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: 5 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -577.366890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.366890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.611280 (E_RNA) where: Base-Base interactions energy: -426.440 where: short stacking energy: -161.176 Base-Backbone interact. energy: -0.321 local terms energy: -150.850996 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -44.066 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -587.121952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.121952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.420032 (E_RNA) where: Base-Base interactions energy: -427.839 where: short stacking energy: -163.927 Base-Backbone interact. energy: -0.001 local terms energy: -159.579977 where: bonds (distance) C4'-P energy: -28.158 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -51.824 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: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -545.494349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.494349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.886638 (E_RNA) where: Base-Base interactions energy: -405.842 where: short stacking energy: -150.569 Base-Backbone interact. energy: -0.234 local terms energy: -139.811104 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -42.697 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: 3 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -453.709901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.709901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.412170 (E_RNA) where: Base-Base interactions energy: -338.189 where: short stacking energy: -119.959 Base-Backbone interact. energy: -0.394 local terms energy: -118.829034 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -24.129 Dist. restrs. and SS energy: 3.702 (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: 10 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -425.441464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.441464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.545664 (E_RNA) where: Base-Base interactions energy: -323.690 where: short stacking energy: -116.850 Base-Backbone interact. energy: 3.350 local terms energy: -112.205946 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -21.717 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -28.524 Dist. restrs. and SS energy: 7.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -436.889733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.889733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.110111 (E_RNA) where: Base-Base interactions energy: -331.130 where: short stacking energy: -121.071 Base-Backbone interact. energy: 0.022 local terms energy: -112.002693 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -22.287 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -27.937 Dist. restrs. and SS energy: 6.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -385.447749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.447749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.912273 (E_RNA) where: Base-Base interactions energy: -279.906 where: short stacking energy: -102.287 Base-Backbone interact. energy: 0.027 local terms energy: -116.033476 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -19.949 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -24.874 Dist. restrs. and SS energy: 10.465 (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: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -409.857078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.857078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.848191 (E_RNA) where: Base-Base interactions energy: -301.893 where: short stacking energy: -104.970 Base-Backbone interact. energy: -1.440 local terms energy: -111.515021 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -19.327 Dist. restrs. and SS energy: 4.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -613.804227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.804227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.056538 (E_RNA) where: Base-Base interactions energy: -437.658 where: short stacking energy: -171.742 Base-Backbone interact. energy: -0.000 local terms energy: -176.398299 where: bonds (distance) C4'-P energy: -29.892 bonds (distance) P-C4' energy: -33.455 flat angles C4'-P-C4' energy: -35.146 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -50.981 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -590.444125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.444125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.691022 (E_RNA) where: Base-Base interactions energy: -424.814 where: short stacking energy: -162.609 Base-Backbone interact. energy: -0.167 local terms energy: -165.710376 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -47.738 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: 6 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -595.843636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.843636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.950856 (E_RNA) where: Base-Base interactions energy: -436.725 where: short stacking energy: -165.088 Base-Backbone interact. energy: 1.060 local terms energy: -160.285646 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -27.675 tors. eta vs tors. theta energy: -48.325 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: 4, replica: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -563.308929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.308929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.629142 (E_RNA) where: Base-Base interactions energy: -418.180 where: short stacking energy: -154.432 Base-Backbone interact. energy: -0.671 local terms energy: -144.777942 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -42.708 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -559.312162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.312162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.697906 (E_RNA) where: Base-Base interactions energy: -415.389 where: short stacking energy: -159.898 Base-Backbone interact. energy: -0.524 local terms energy: -145.815415 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -43.697 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.031 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -448.508063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.508063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.104550 (E_RNA) where: Base-Base interactions energy: -326.430 where: short stacking energy: -125.295 Base-Backbone interact. energy: 0.197 local terms energy: -126.871644 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -25.158 Dist. restrs. and SS energy: 4.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -439.882082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.882082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.022952 (E_RNA) where: Base-Base interactions energy: -331.676 where: short stacking energy: -118.270 Base-Backbone interact. energy: 6.361 local terms energy: -120.708051 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -26.597 Dist. restrs. and SS energy: 6.141 (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: 10 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -433.171072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.171072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.817834 (E_RNA) where: Base-Base interactions energy: -327.074 where: short stacking energy: -118.081 Base-Backbone interact. energy: 3.397 local terms energy: -113.140792 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -29.192 Dist. restrs. and SS energy: 3.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -408.805328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.805328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.001971 (E_RNA) where: Base-Base interactions energy: -310.759 where: short stacking energy: -113.040 Base-Backbone interact. energy: -0.961 local terms energy: -101.282156 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -21.602 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -22.848 Dist. restrs. and SS energy: 4.197 (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: 86 Temperature: 1.350000 Total energy: -406.240958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.240958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.568230 (E_RNA) where: Base-Base interactions energy: -295.973 where: short stacking energy: -106.360 Base-Backbone interact. energy: -1.108 local terms energy: -117.487075 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -24.863 Dist. restrs. and SS energy: 8.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -603.857481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.857481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.249535 (E_RNA) where: Base-Base interactions energy: -440.168 where: short stacking energy: -167.489 Base-Backbone interact. energy: -0.290 local terms energy: -163.791219 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -28.241 tors. eta vs tors. theta energy: -48.777 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: 6 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -608.965803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.965803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.187381 (E_RNA) where: Base-Base interactions energy: -445.780 where: short stacking energy: -169.201 Base-Backbone interact. energy: -0.006 local terms energy: -163.401738 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -45.801 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -599.716074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.716074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.793266 (E_RNA) where: Base-Base interactions energy: -440.452 where: short stacking energy: -166.855 Base-Backbone interact. energy: -0.000 local terms energy: -159.341365 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -49.502 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: 4, replica: 4 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -565.524211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.524211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.632396 (E_RNA) where: Base-Base interactions energy: -417.896 where: short stacking energy: -152.585 Base-Backbone interact. energy: -0.487 local terms energy: -147.249968 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -44.121 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: 5, replica: 5 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -551.352043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.352043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.597440 (E_RNA) where: Base-Base interactions energy: -406.168 where: short stacking energy: -147.663 Base-Backbone interact. energy: -0.121 local terms energy: -145.308345 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -43.441 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: 6, replica: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -452.347301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.347301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.488551 (E_RNA) where: Base-Base interactions energy: -334.563 where: short stacking energy: -109.448 Base-Backbone interact. energy: 4.593 local terms energy: -125.517784 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -26.530 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: 7, replica: 1 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -438.854892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.854892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.856818 (E_RNA) where: Base-Base interactions energy: -323.194 where: short stacking energy: -120.202 Base-Backbone interact. energy: -0.427 local terms energy: -123.236011 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -26.698 Dist. restrs. and SS energy: 8.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -425.674799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.674799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.566285 (E_RNA) where: Base-Base interactions energy: -309.152 where: short stacking energy: -111.180 Base-Backbone interact. energy: -0.511 local terms energy: -118.903240 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -17.033 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -25.486 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: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -422.817489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.817489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.965274 (E_RNA) where: Base-Base interactions energy: -316.847 where: short stacking energy: -107.391 Base-Backbone interact. energy: -0.658 local terms energy: -110.460272 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -24.745 Dist. restrs. and SS energy: 5.148 (S_DIST_RNA) chem. 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: -405.462153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.462153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.226756 (E_RNA) where: Base-Base interactions energy: -311.822 where: short stacking energy: -116.346 Base-Backbone interact. energy: 4.434 local terms energy: -100.838565 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -10.761 tors. eta vs tors. theta energy: -21.358 Dist. restrs. and SS energy: 2.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -605.344756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.344756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.516489 (E_RNA) where: Base-Base interactions energy: -434.617 where: short stacking energy: -168.636 Base-Backbone interact. energy: -0.000 local terms energy: -170.899317 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -35.734 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -52.212 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -599.438481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.438481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.525232 (E_RNA) where: Base-Base interactions energy: -441.984 where: short stacking energy: -168.980 Base-Backbone interact. energy: -0.001 local terms energy: -157.540242 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -49.370 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: 8 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -592.256912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.256912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.602814 (E_RNA) where: Base-Base interactions energy: -437.094 where: short stacking energy: -169.987 Base-Backbone interact. energy: -0.122 local terms energy: -155.386405 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -49.823 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: 4 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -569.913637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.913637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.150726 (E_RNA) where: Base-Base interactions energy: -414.508 where: short stacking energy: -154.817 Base-Backbone interact. energy: -0.721 local terms energy: -154.922134 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -554.397648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.397648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.192087 (E_RNA) where: Base-Base interactions energy: -412.516 where: short stacking energy: -156.939 Base-Backbone interact. energy: -0.004 local terms energy: -142.671758 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -47.243 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: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -463.812438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.812438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.304750 (E_RNA) where: Base-Base interactions energy: -352.589 where: short stacking energy: -120.114 Base-Backbone interact. energy: -1.119 local terms energy: -112.596650 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -23.504 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -423.037101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.037101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.409373 (E_RNA) where: Base-Base interactions energy: -317.453 where: short stacking energy: -112.509 Base-Backbone interact. energy: 0.539 local terms energy: -109.495153 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -24.982 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: 1 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -440.059239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.059239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.670159 (E_RNA) where: Base-Base interactions energy: -321.932 where: short stacking energy: -114.295 Base-Backbone interact. energy: -0.408 local terms energy: -123.330622 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -31.156 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: 9, replica: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -415.704358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.704358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.633239 (E_RNA) where: Base-Base interactions energy: -308.860 where: short stacking energy: -109.296 Base-Backbone interact. energy: 0.569 local terms energy: -113.341605 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -25.624 Dist. restrs. and SS energy: 5.929 (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: 7 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -403.734032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.734032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.524405 (E_RNA) where: Base-Base interactions energy: -302.688 where: short stacking energy: -96.703 Base-Backbone interact. energy: 4.507 local terms energy: -115.343391 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -20.285 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -25.378 Dist. restrs. and SS energy: 9.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -605.802661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.802661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.071445 (E_RNA) where: Base-Base interactions energy: -434.519 where: short stacking energy: -171.312 Base-Backbone interact. energy: -0.003 local terms energy: -172.156272 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -51.510 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -597.629752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.629752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.751698 (E_RNA) where: Base-Base interactions energy: -433.625 where: short stacking energy: -169.432 Base-Backbone interact. energy: -0.001 local terms energy: -164.144481 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -26.810 tors. eta vs tors. theta energy: -51.460 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -580.212490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.212490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.632202 (E_RNA) where: Base-Base interactions energy: -423.767 where: short stacking energy: -162.264 Base-Backbone interact. energy: -0.004 local terms energy: -156.860908 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -48.532 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: 4, replica: 4 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -567.678108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.678108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.179375 (E_RNA) where: Base-Base interactions energy: -422.978 where: short stacking energy: -154.698 Base-Backbone interact. energy: -0.619 local terms energy: -144.582736 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -45.051 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -554.371858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.371858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.648947 (E_RNA) where: Base-Base interactions energy: -417.284 where: short stacking energy: -153.052 Base-Backbone interact. energy: -0.009 local terms energy: -137.356658 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -46.884 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: 6, replica: 3 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -479.171232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.171232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.661969 (E_RNA) where: Base-Base interactions energy: -374.854 where: short stacking energy: -129.352 Base-Backbone interact. energy: 3.787 local terms energy: -108.594960 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -18.166 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -24.210 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: 10 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -441.582003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.582003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.272898 (E_RNA) where: Base-Base interactions energy: -333.396 where: short stacking energy: -116.121 Base-Backbone interact. energy: 1.967 local terms energy: -118.844394 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -22.795 Dist. restrs. and SS energy: 8.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -451.326545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.326545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.524751 (E_RNA) where: Base-Base interactions energy: -327.255 where: short stacking energy: -110.828 Base-Backbone interact. energy: -0.060 local terms energy: -127.209314 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -24.378 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: 9, replica: 9 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -434.996290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.996290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.292551 (E_RNA) where: Base-Base interactions energy: -335.790 where: short stacking energy: -122.393 Base-Backbone interact. energy: 5.583 local terms energy: -109.085022 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -14.020 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -28.254 Dist. restrs. and SS energy: 4.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -437.380909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.380909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.214030 (E_RNA) where: Base-Base interactions energy: -335.737 where: short stacking energy: -108.865 Base-Backbone interact. energy: 1.742 local terms energy: -107.218888 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -15.436 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -25.659 Dist. restrs. and SS energy: 3.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -616.746624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.746624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.011683 (E_RNA) where: Base-Base interactions energy: -440.908 where: short stacking energy: -176.723 Base-Backbone interact. energy: -0.003 local terms energy: -176.100690 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -34.408 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -52.238 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -596.500702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.500702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.674371 (E_RNA) where: Base-Base interactions energy: -430.393 where: short stacking energy: -163.284 Base-Backbone interact. energy: -0.003 local terms energy: -166.278212 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -51.078 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: 2 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -580.623468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.623468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.810918 (E_RNA) where: Base-Base interactions energy: -429.750 where: short stacking energy: -157.928 Base-Backbone interact. energy: -0.043 local terms energy: -151.017489 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -49.441 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: 4 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -560.903216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.903216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.229662 (E_RNA) where: Base-Base interactions energy: -410.492 where: short stacking energy: -153.380 Base-Backbone interact. energy: -0.736 local terms energy: -150.002219 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -45.565 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -573.827868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.827868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.396778 (E_RNA) where: Base-Base interactions energy: -432.938 where: short stacking energy: -163.455 Base-Backbone interact. energy: -0.004 local terms energy: -141.548238 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -45.515 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -475.216755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.216755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.056857 (E_RNA) where: Base-Base interactions energy: -364.803 where: short stacking energy: -131.194 Base-Backbone interact. energy: 3.249 local terms energy: -114.502826 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -28.069 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: 10 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -459.334629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.334629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.064852 (E_RNA) where: Base-Base interactions energy: -333.983 where: short stacking energy: -114.172 Base-Backbone interact. energy: -1.611 local terms energy: -124.470858 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -20.559 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -25.246 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: 8, replica: 1 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -444.453042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.453042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.324923 (E_RNA) where: Base-Base interactions energy: -327.117 where: short stacking energy: -114.497 Base-Backbone interact. energy: -0.312 local terms energy: -119.896377 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -29.449 Dist. restrs. and SS energy: 2.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -412.782854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.782854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.441992 (E_RNA) where: Base-Base interactions energy: -307.864 where: short stacking energy: -111.988 Base-Backbone interact. energy: -0.477 local terms energy: -108.101240 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -26.708 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: 7 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -414.511907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.511907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.723026 (E_RNA) where: Base-Base interactions energy: -307.730 where: short stacking energy: -105.908 Base-Backbone interact. energy: 2.175 local terms energy: -116.167745 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -20.102 Dist. restrs. and SS energy: 7.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -614.569618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.569618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.772384 (E_RNA) where: Base-Base interactions energy: -443.225 where: short stacking energy: -170.890 Base-Backbone interact. energy: -0.452 local terms energy: -171.095146 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -33.605 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -51.529 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: 2 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -588.165573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.165573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.299867 (E_RNA) where: Base-Base interactions energy: -430.008 where: short stacking energy: -162.718 Base-Backbone interact. energy: -0.240 local terms energy: -158.051980 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -594.288306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.288306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.700340 (E_RNA) where: Base-Base interactions energy: -440.679 where: short stacking energy: -168.445 Base-Backbone interact. energy: -0.245 local terms energy: -153.776435 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -574.262102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.262102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.317753 (E_RNA) where: Base-Base interactions energy: -433.412 where: short stacking energy: -167.232 Base-Backbone interact. energy: -0.005 local terms energy: -140.901531 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -46.657 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -565.838690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.838690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.987899 (E_RNA) where: Base-Base interactions energy: -421.074 where: short stacking energy: -158.940 Base-Backbone interact. energy: 0.619 local terms energy: -145.533338 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -44.977 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -482.781586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.781586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.198321 (E_RNA) where: Base-Base interactions energy: -365.241 where: short stacking energy: -121.638 Base-Backbone interact. energy: 1.308 local terms energy: -119.265972 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -27.587 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -449.459257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.459257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.304638 (E_RNA) where: Base-Base interactions energy: -327.795 where: short stacking energy: -113.001 Base-Backbone interact. energy: -0.676 local terms energy: -125.833412 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -31.966 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -26.780 Dist. restrs. and SS energy: 4.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -439.938565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.938565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.122539 (E_RNA) where: Base-Base interactions energy: -337.426 where: short stacking energy: -125.536 Base-Backbone interact. energy: 1.856 local terms energy: -106.553416 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -26.335 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -424.100985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.100985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.073866 (E_RNA) where: Base-Base interactions energy: -322.340 where: short stacking energy: -105.707 Base-Backbone interact. energy: 1.531 local terms energy: -105.265033 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -15.474 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -22.235 Dist. restrs. and SS energy: 1.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -403.107841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.107841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.137507 (E_RNA) where: Base-Base interactions energy: -307.441 where: short stacking energy: -109.674 Base-Backbone interact. energy: -1.632 local terms energy: -100.064966 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -23.053 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: 1, replica: 2 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -600.037537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.037537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.309851 (E_RNA) where: Base-Base interactions energy: -440.436 where: short stacking energy: -172.679 Base-Backbone interact. energy: -0.289 local terms energy: -159.584837 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -47.955 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: 6 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -600.155186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.155186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.683140 (E_RNA) where: Base-Base interactions energy: -434.266 where: short stacking energy: -167.928 Base-Backbone interact. energy: -0.172 local terms energy: -167.487475 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -32.342 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -52.184 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.243 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -592.201671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.201671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.346996 (E_RNA) where: Base-Base interactions energy: -434.718 where: short stacking energy: -164.663 Base-Backbone interact. energy: -0.001 local terms energy: -157.628452 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -48.271 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: 92 Temperature: 1.050000 Total energy: -591.022353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.022353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.449118 (E_RNA) where: Base-Base interactions energy: -421.253 where: short stacking energy: -163.000 Base-Backbone interact. energy: -0.000 local terms energy: -170.196040 where: bonds (distance) C4'-P energy: -30.770 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -50.557 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: 92 Temperature: 1.100000 Total energy: -560.213783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.213783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.827450 (E_RNA) where: Base-Base interactions energy: -416.491 where: short stacking energy: -153.936 Base-Backbone interact. energy: -0.098 local terms energy: -144.238133 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -43.169 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: 6, replica: 3 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -495.816366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.816366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.045903 (E_RNA) where: Base-Base interactions energy: -377.562 where: short stacking energy: -137.978 Base-Backbone interact. energy: 5.125 local terms energy: -123.609154 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -29.188 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: 7, replica: 10 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -438.136544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.136544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.567538 (E_RNA) where: Base-Base interactions energy: -318.570 where: short stacking energy: -117.713 Base-Backbone interact. energy: 1.878 local terms energy: -125.875579 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -26.074 Dist. restrs. and SS energy: 4.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -454.715628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.715628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.084354 (E_RNA) where: Base-Base interactions energy: -334.191 where: short stacking energy: -120.502 Base-Backbone interact. energy: 3.929 local terms energy: -127.822588 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -31.444 Dist. restrs. and SS energy: 3.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -419.308903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.308903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.442188 (E_RNA) where: Base-Base interactions energy: -312.053 where: short stacking energy: -117.565 Base-Backbone interact. energy: 0.634 local terms energy: -111.023420 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -26.035 Dist. restrs. and SS energy: 3.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -407.210576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.210576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.425606 (E_RNA) where: Base-Base interactions energy: -302.434 where: short stacking energy: -104.424 Base-Backbone interact. energy: 0.566 local terms energy: -113.557913 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -14.845 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -27.039 Dist. restrs. and SS energy: 8.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -598.325949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.325949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.370253 (E_RNA) where: Base-Base interactions energy: -433.129 where: short stacking energy: -167.633 Base-Backbone interact. energy: -0.301 local terms energy: -164.941111 where: bonds (distance) C4'-P energy: -31.707 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -598.015989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.015989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.300700 (E_RNA) where: Base-Base interactions energy: -432.000 where: short stacking energy: -167.756 Base-Backbone interact. energy: -0.126 local terms energy: -166.175292 where: bonds (distance) C4'-P energy: -29.453 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -50.891 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: 6 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -590.290158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.290158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.348793 (E_RNA) where: Base-Base interactions energy: -436.102 where: short stacking energy: -165.762 Base-Backbone interact. energy: -0.008 local terms energy: -154.238354 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -49.385 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: 93 Temperature: 1.050000 Total energy: -590.056317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.056317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.279661 (E_RNA) where: Base-Base interactions energy: -421.380 where: short stacking energy: -163.367 Base-Backbone interact. energy: -0.212 local terms energy: -168.687573 where: bonds (distance) C4'-P energy: -32.768 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -550.691562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.691562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.302355 (E_RNA) where: Base-Base interactions energy: -399.734 where: short stacking energy: -150.992 Base-Backbone interact. energy: -0.676 local terms energy: -151.001471 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -33.814 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -46.229 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -490.463715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.463715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.722235 (E_RNA) where: Base-Base interactions energy: -367.165 where: short stacking energy: -135.536 Base-Backbone interact. energy: 1.466 local terms energy: -128.022569 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -31.030 Dist. restrs. and SS energy: 3.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -434.688376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.688376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.917211 (E_RNA) where: Base-Base interactions energy: -320.520 where: short stacking energy: -118.919 Base-Backbone interact. energy: -0.368 local terms energy: -119.148404 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -25.864 Dist. restrs. and SS energy: 5.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -427.305534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.305534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.359190 (E_RNA) where: Base-Base interactions energy: -328.819 where: short stacking energy: -112.039 Base-Backbone interact. energy: 0.995 local terms energy: -101.535589 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -24.863 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -429.080093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.080093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.189605 (E_RNA) where: Base-Base interactions energy: -321.715 where: short stacking energy: -113.101 Base-Backbone interact. energy: -1.220 local terms energy: -109.254719 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -27.546 Dist. restrs. and SS energy: 3.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -388.778302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.778302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.281053 (E_RNA) where: Base-Base interactions energy: -284.048 where: short stacking energy: -100.741 Base-Backbone interact. energy: 1.746 local terms energy: -110.978947 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -23.540 Dist. restrs. and SS energy: 4.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -598.941361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.941361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.171150 (E_RNA) where: Base-Base interactions energy: -439.359 where: short stacking energy: -165.564 Base-Backbone interact. energy: -0.363 local terms energy: -159.448630 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -33.758 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -596.343274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.343274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.411803 (E_RNA) where: Base-Base interactions energy: -432.564 where: short stacking energy: -165.042 Base-Backbone interact. energy: -0.001 local terms energy: -163.847350 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -46.416 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: 94 Temperature: 1.000000 Total energy: -593.103976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.103976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.268330 (E_RNA) where: Base-Base interactions energy: -427.827 where: short stacking energy: -163.924 Base-Backbone interact. energy: -0.001 local terms energy: -165.440562 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -33.538 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -51.726 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -580.247369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.247369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.471072 (E_RNA) where: Base-Base interactions energy: -435.308 where: short stacking energy: -167.454 Base-Backbone interact. energy: 2.671 local terms energy: -147.834260 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -47.312 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: 94 Temperature: 1.100000 Total energy: -554.701437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.701437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.089170 (E_RNA) where: Base-Base interactions energy: -417.532 where: short stacking energy: -159.100 Base-Backbone interact. energy: -0.556 local terms energy: -137.001185 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -44.851 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: 3 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -494.100108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.100108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.948323 (E_RNA) where: Base-Base interactions energy: -367.890 where: short stacking energy: -134.498 Base-Backbone interact. energy: 0.579 local terms energy: -128.637735 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -29.258 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -452.193390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.193390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.120068 (E_RNA) where: Base-Base interactions energy: -328.819 where: short stacking energy: -124.136 Base-Backbone interact. energy: -0.681 local terms energy: -129.619615 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -26.133 Dist. restrs. and SS energy: 6.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -417.106899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.106899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.858684 (E_RNA) where: Base-Base interactions energy: -313.970 where: short stacking energy: -117.800 Base-Backbone interact. energy: 0.540 local terms energy: -108.428591 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -26.426 Dist. restrs. and SS energy: 4.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -427.348580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.348580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.956541 (E_RNA) where: Base-Base interactions energy: -329.454 where: short stacking energy: -112.476 Base-Backbone interact. energy: 7.085 local terms energy: -110.587643 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -21.749 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -27.752 Dist. restrs. and SS energy: 5.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -407.839328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.839328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.602726 (E_RNA) where: Base-Base interactions energy: -318.907 where: short stacking energy: -111.586 Base-Backbone interact. energy: 1.421 local terms energy: -94.116304 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -13.326 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -23.718 Dist. restrs. and SS energy: 3.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -601.885231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.885231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.020191 (E_RNA) where: Base-Base interactions energy: -438.512 where: short stacking energy: -169.659 Base-Backbone interact. energy: -0.009 local terms energy: -163.499675 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -35.076 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -48.434 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: 8 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -607.533504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.533504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.732780 (E_RNA) where: Base-Base interactions energy: -439.768 where: short stacking energy: -168.281 Base-Backbone interact. energy: -0.002 local terms energy: -167.963377 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -51.271 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: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -595.198785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.198785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.588193 (E_RNA) where: Base-Base interactions energy: -431.023 where: short stacking energy: -168.079 Base-Backbone interact. energy: -0.157 local terms energy: -164.407945 where: bonds (distance) C4'-P energy: -30.713 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -51.596 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: 4, replica: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -600.443191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.443191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.614932 (E_RNA) where: Base-Base interactions energy: -436.561 where: short stacking energy: -169.442 Base-Backbone interact. energy: -0.012 local terms energy: -164.042632 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -52.105 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: 95 Temperature: 1.100000 Total energy: -559.567185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.567185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.963704 (E_RNA) where: Base-Base interactions energy: -413.371 where: short stacking energy: -150.946 Base-Backbone interact. energy: -0.546 local terms energy: -146.046445 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -44.905 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: 6, replica: 3 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -485.969421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.969421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.471374 (E_RNA) where: Base-Base interactions energy: -368.426 where: short stacking energy: -127.239 Base-Backbone interact. energy: 1.031 local terms energy: -119.077062 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -27.417 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -435.543878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.543878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.885106 (E_RNA) where: Base-Base interactions energy: -324.536 where: short stacking energy: -117.513 Base-Backbone interact. energy: 5.410 local terms energy: -120.759403 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -29.138 Dist. restrs. and SS energy: 4.341 (S_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: 95 Temperature: 1.250000 Total energy: -441.358492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.358492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.331684 (E_RNA) where: Base-Base interactions energy: -339.193 where: short stacking energy: -119.886 Base-Backbone interact. energy: 4.044 local terms energy: -110.183494 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -26.277 Dist. restrs. and SS energy: 3.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -422.108451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.108451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.913598 (E_RNA) where: Base-Base interactions energy: -317.860 where: short stacking energy: -110.504 Base-Backbone interact. energy: 4.635 local terms energy: -114.688958 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -23.199 Dist. restrs. and SS energy: 5.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -410.095757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.095757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.544034 (E_RNA) where: Base-Base interactions energy: -312.284 where: short stacking energy: -103.392 Base-Backbone interact. energy: 5.172 local terms energy: -106.432329 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -21.972 Dist. restrs. and SS energy: 3.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -605.078783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.078783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.579336 (E_RNA) where: Base-Base interactions energy: -443.420 where: short stacking energy: -167.536 Base-Backbone interact. energy: -0.004 local terms energy: -162.155316 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -35.078 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -50.049 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: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -598.252021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.252021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.506633 (E_RNA) where: Base-Base interactions energy: -433.964 where: short stacking energy: -167.166 Base-Backbone interact. energy: -0.584 local terms energy: -163.957798 where: bonds (distance) C4'-P energy: -30.418 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -48.736 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -595.589713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.589713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.868865 (E_RNA) where: Base-Base interactions energy: -436.278 where: short stacking energy: -172.002 Base-Backbone interact. energy: -0.001 local terms energy: -159.589123 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -51.749 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -599.180143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.180143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.505942 (E_RNA) where: Base-Base interactions energy: -439.264 where: short stacking energy: -166.991 Base-Backbone interact. energy: -0.004 local terms energy: -160.238102 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -490.072670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.072670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.343368 (E_RNA) where: Base-Base interactions energy: -382.677 where: short stacking energy: -132.907 Base-Backbone interact. energy: 3.887 local terms energy: -111.553570 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -29.300 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: 4 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -549.591323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.591323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.353550 (E_RNA) where: Base-Base interactions energy: -412.500 where: short stacking energy: -155.454 Base-Backbone interact. energy: -0.440 local terms energy: -137.734894 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -46.085 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -441.036182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.036182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.073531 (E_RNA) where: Base-Base interactions energy: -327.718 where: short stacking energy: -121.115 Base-Backbone interact. energy: 1.386 local terms energy: -118.741637 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -27.623 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: 8, replica: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -440.682015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.682015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.801554 (E_RNA) where: Base-Base interactions energy: -320.972 where: short stacking energy: -122.108 Base-Backbone interact. energy: 0.993 local terms energy: -124.823277 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -28.595 Dist. restrs. and SS energy: 4.120 (S_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: 96 Temperature: 1.300000 Total energy: -402.438972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.438972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.920026 (E_RNA) where: Base-Base interactions energy: -319.487 where: short stacking energy: -123.596 Base-Backbone interact. energy: 1.479 local terms energy: -90.911972 where: bonds (distance) C4'-P energy: -9.669 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -27.784 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: 10, replica: 7 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -379.874033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.874033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.336458 (E_RNA) where: Base-Base interactions energy: -289.568 where: short stacking energy: -115.608 Base-Backbone interact. energy: -0.192 local terms energy: -101.576260 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -8.558 tors. eta vs tors. theta energy: -26.346 Dist. restrs. and SS energy: 11.462 (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: 97 Temperature: 0.900000 Total energy: -604.006537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.006537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.299624 (E_RNA) where: Base-Base interactions energy: -436.237 where: short stacking energy: -165.396 Base-Backbone interact. energy: -0.003 local terms energy: -168.059161 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -35.516 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -51.224 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: 97 Temperature: 0.950000 Total energy: -592.030734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.030734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.439812 (E_RNA) where: Base-Base interactions energy: -431.320 where: short stacking energy: -164.954 Base-Backbone interact. energy: -0.290 local terms energy: -160.829663 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -31.994 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -589.378078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.378078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.603950 (E_RNA) where: Base-Base interactions energy: -427.946 where: short stacking energy: -168.790 Base-Backbone interact. energy: -0.021 local terms energy: -161.636549 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -50.833 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -574.643397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.643397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.071996 (E_RNA) where: Base-Base interactions energy: -419.016 where: short stacking energy: -156.789 Base-Backbone interact. energy: -0.026 local terms energy: -156.029849 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -48.714 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: 3 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -497.731498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.731498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.249622 (E_RNA) where: Base-Base interactions energy: -385.112 where: short stacking energy: -137.666 Base-Backbone interact. energy: 9.057 local terms energy: -122.194418 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -26.838 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -553.810053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.810053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.095773 (E_RNA) where: Base-Base interactions energy: -412.628 where: short stacking energy: -150.931 Base-Backbone interact. energy: -0.855 local terms energy: -141.184951 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -44.311 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -443.154338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.154338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.301670 (E_RNA) where: Base-Base interactions energy: -328.551 where: short stacking energy: -114.841 Base-Backbone interact. energy: 0.405 local terms energy: -120.155859 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -30.098 Dist. restrs. and SS energy: 5.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -431.938129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.938129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.421263 (E_RNA) where: Base-Base interactions energy: -310.069 where: short stacking energy: -108.330 Base-Backbone interact. energy: 2.198 local terms energy: -131.549801 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -25.625 Dist. restrs. and SS energy: 7.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -419.687533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.687533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.604907 (E_RNA) where: Base-Base interactions energy: -317.144 where: short stacking energy: -125.399 Base-Backbone interact. energy: 0.211 local terms energy: -106.671733 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -25.571 Dist. restrs. and SS energy: 3.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -443.196380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.196380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.824024 (E_RNA) where: Base-Base interactions energy: -340.120 where: short stacking energy: -119.136 Base-Backbone interact. energy: 3.142 local terms energy: -108.845568 where: bonds (distance) C4'-P energy: -15.110 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -18.813 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -25.657 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -607.765811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.765811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.145048 (E_RNA) where: Base-Base interactions energy: -435.229 where: short stacking energy: -166.201 Base-Backbone interact. energy: -0.003 local terms energy: -172.952893 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -32.779 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -592.195980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.195980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.622846 (E_RNA) where: Base-Base interactions energy: -429.706 where: short stacking energy: -164.254 Base-Backbone interact. energy: -0.009 local terms energy: -162.908235 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -35.127 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -51.772 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -586.390810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.390810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.555854 (E_RNA) where: Base-Base interactions energy: -428.043 where: short stacking energy: -165.994 Base-Backbone interact. energy: 0.167 local terms energy: -158.679660 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -587.364910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.364910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.589098 (E_RNA) where: Base-Base interactions energy: -431.086 where: short stacking energy: -166.368 Base-Backbone interact. energy: -0.292 local terms energy: -156.210861 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -49.623 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: 98 Temperature: 1.100000 Total energy: -559.280648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.280648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.703837 (E_RNA) where: Base-Base interactions energy: -411.598 where: short stacking energy: -149.960 Base-Backbone interact. energy: -0.638 local terms energy: -148.908190 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -42.456 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.441 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -477.805103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.805103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.249380 (E_RNA) where: Base-Base interactions energy: -356.652 where: short stacking energy: -128.282 Base-Backbone interact. energy: 2.583 local terms energy: -125.180240 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -27.571 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: 7, replica: 9 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -437.262561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.262561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.495625 (E_RNA) where: Base-Base interactions energy: -326.612 where: short stacking energy: -113.764 Base-Backbone interact. energy: 3.388 local terms energy: -119.271188 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -26.693 Dist. restrs. and SS energy: 5.233 (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: 1 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -442.046106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.046106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.852967 (E_RNA) where: Base-Base interactions energy: -327.293 where: short stacking energy: -120.626 Base-Backbone interact. energy: -1.689 local terms energy: -116.870931 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -26.397 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: 9, replica: 7 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -427.707928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.707928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.216985 (E_RNA) where: Base-Base interactions energy: -321.056 where: short stacking energy: -117.732 Base-Backbone interact. energy: 0.407 local terms energy: -114.567583 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -31.686 Dist. restrs. and SS energy: 7.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -408.266027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.266027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.515098 (E_RNA) where: Base-Base interactions energy: -303.219 where: short stacking energy: -112.158 Base-Backbone interact. energy: 0.726 local terms energy: -111.021535 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -26.717 Dist. restrs. and SS energy: 5.249 (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: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -605.315547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.315547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.379898 (E_RNA) where: Base-Base interactions energy: -437.134 where: short stacking energy: -168.113 Base-Backbone interact. energy: -0.000 local terms energy: -168.245875 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -52.328 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -596.515924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.515924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.813366 (E_RNA) where: Base-Base interactions energy: -432.537 where: short stacking energy: -169.087 Base-Backbone interact. energy: -0.008 local terms energy: -164.268272 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -33.944 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -49.535 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: 8 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -595.182884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.182884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.420420 (E_RNA) where: Base-Base interactions energy: -426.817 where: short stacking energy: -162.203 Base-Backbone interact. energy: -0.001 local terms energy: -168.603128 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -29.174 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -588.962931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.962931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.151418 (E_RNA) where: Base-Base interactions energy: -424.403 where: short stacking energy: -163.470 Base-Backbone interact. energy: -0.168 local terms energy: -164.580595 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -52.038 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -554.698350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.698350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.957112 (E_RNA) where: Base-Base interactions energy: -401.667 where: short stacking energy: -150.642 Base-Backbone interact. energy: -0.776 local terms energy: -152.514637 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -45.090 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -478.877378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.877378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.026103 (E_RNA) where: Base-Base interactions energy: -368.603 where: short stacking energy: -133.907 Base-Backbone interact. energy: -0.012 local terms energy: -111.411148 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -8.101 tors. eta vs tors. theta energy: -31.479 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -435.667486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.667486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.597644 (E_RNA) where: Base-Base interactions energy: -318.815 where: short stacking energy: -110.703 Base-Backbone interact. energy: -0.124 local terms energy: -125.658380 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -24.494 Dist. restrs. and SS energy: 8.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -481.194691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.194691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.231515 (E_RNA) where: Base-Base interactions energy: -364.672 where: short stacking energy: -135.336 Base-Backbone interact. energy: 1.187 local terms energy: -119.745991 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -31.259 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: 9, replica: 1 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -431.291907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.291907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.456460 (E_RNA) where: Base-Base interactions energy: -322.640 where: short stacking energy: -111.823 Base-Backbone interact. energy: 7.567 local terms energy: -123.382892 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -29.553 Dist. restrs. and SS energy: 7.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -404.876473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.876473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.517681 (E_RNA) where: Base-Base interactions energy: -306.109 where: short stacking energy: -114.918 Base-Backbone interact. energy: -1.534 local terms energy: -105.874408 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: -23.440 Dist. restrs. and SS energy: 8.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -603.955773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.955773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.221646 (E_RNA) where: Base-Base interactions energy: -433.921 where: short stacking energy: -170.645 Base-Backbone interact. energy: -0.289 local terms energy: -170.011848 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -33.122 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -51.470 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -604.462813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.462813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.544952 (E_RNA) where: Base-Base interactions energy: -441.505 where: short stacking energy: -169.417 Base-Backbone interact. energy: -0.001 local terms energy: -163.039517 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -33.453 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -50.914 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -588.417994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.417994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.575220 (E_RNA) where: Base-Base interactions energy: -435.131 where: short stacking energy: -165.035 Base-Backbone interact. energy: -0.164 local terms energy: -153.754774 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -49.975 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -583.245937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.245937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.497425 (E_RNA) where: Base-Base interactions energy: -426.526 where: short stacking energy: -170.971 Base-Backbone interact. energy: -0.001 local terms energy: -156.971086 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -50.858 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: 4 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -551.371546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.371546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.735429 (E_RNA) where: Base-Base interactions energy: -404.730 where: short stacking energy: -149.456 Base-Backbone interact. energy: -0.620 local terms energy: -146.385409 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -45.743 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: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -497.766724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.766724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.567911 (E_RNA) where: Base-Base interactions energy: -378.350 where: short stacking energy: -135.858 Base-Backbone interact. energy: 2.613 local terms energy: -122.830606 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -30.040 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: 7, replica: 7 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -492.112288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.112288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.478628 (E_RNA) where: Base-Base interactions energy: -368.255 where: short stacking energy: -134.228 Base-Backbone interact. energy: -0.368 local terms energy: -124.856395 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -33.868 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -426.765595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.765595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.846886 (E_RNA) where: Base-Base interactions energy: -312.527 where: short stacking energy: -104.234 Base-Backbone interact. energy: 0.862 local terms energy: -122.181394 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -19.169 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -27.500 Dist. restrs. and SS energy: 7.081 (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: 1 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -414.669943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.669943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.463803 (E_RNA) where: Base-Base interactions energy: -312.659 where: short stacking energy: -115.488 Base-Backbone interact. energy: 0.406 local terms energy: -109.211275 where: bonds (distance) C4'-P energy: -13.428 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -21.556 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -29.270 Dist. restrs. and SS energy: 6.794 (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: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -401.996383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.996383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.565235 (E_RNA) where: Base-Base interactions energy: -306.920 where: short stacking energy: -111.908 Base-Backbone interact. energy: 0.774 local terms energy: -102.419328 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -22.580 Dist. restrs. and SS energy: 6.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -598.841448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.841448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.060096 (E_RNA) where: Base-Base interactions energy: -429.360 where: short stacking energy: -164.111 Base-Backbone interact. energy: -0.000 local terms energy: -169.699819 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -31.829 flat angles C4'-P-C4' energy: -34.915 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -593.762409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.762409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.018222 (E_RNA) where: Base-Base interactions energy: -436.558 where: short stacking energy: -164.856 Base-Backbone interact. energy: -0.282 local terms energy: -157.177661 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -50.614 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: 8 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -592.751929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.751929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.987927 (E_RNA) where: Base-Base interactions energy: -432.337 where: short stacking energy: -165.200 Base-Backbone interact. energy: -0.156 local terms energy: -161.490253 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -51.998 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -565.335253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.335253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.564479 (E_RNA) where: Base-Base interactions energy: -426.654 where: short stacking energy: -159.677 Base-Backbone interact. energy: -0.343 local terms energy: -138.566971 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -44.374 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -573.873450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.873450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.284980 (E_RNA) where: Base-Base interactions energy: -423.539 where: short stacking energy: -164.066 Base-Backbone interact. energy: -0.042 local terms energy: -150.704118 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -514.514526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.514526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.809963 (E_RNA) where: Base-Base interactions energy: -372.315 where: short stacking energy: -141.644 Base-Backbone interact. energy: -0.523 local terms energy: -143.971998 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -31.498 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -36.547 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -478.402470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.402470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.465323 (E_RNA) where: Base-Base interactions energy: -363.272 where: short stacking energy: -128.878 Base-Backbone interact. energy: 1.646 local terms energy: -117.839216 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -28.527 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: 9 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -416.568722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.568722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.087042 (E_RNA) where: Base-Base interactions energy: -321.219 where: short stacking energy: -115.577 Base-Backbone interact. energy: -0.178 local terms energy: -98.690412 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -16.073 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -10.634 tors. eta vs tors. theta energy: -21.891 Dist. restrs. and SS energy: 3.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -414.393473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.393473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.222377 (E_RNA) where: Base-Base interactions energy: -314.363 where: short stacking energy: -111.667 Base-Backbone interact. energy: 0.869 local terms energy: -105.727902 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -24.193 Dist. restrs. and SS energy: 4.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -401.414997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.414997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.422755 (E_RNA) where: Base-Base interactions energy: -310.352 where: short stacking energy: -113.695 Base-Backbone interact. energy: 1.145 local terms energy: -102.215682 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -22.305 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -22.466 Dist. restrs. and SS energy: 10.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -598.328082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.328082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.578209 (E_RNA) where: Base-Base interactions energy: -433.228 where: short stacking energy: -171.277 Base-Backbone interact. energy: -0.001 local terms energy: -165.349083 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -47.606 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -600.755459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.755459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.129546 (E_RNA) where: Base-Base interactions energy: -433.602 where: short stacking energy: -168.650 Base-Backbone interact. energy: -0.122 local terms energy: -167.405086 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -33.578 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -49.538 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: 8 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -592.883239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.883239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.936449 (E_RNA) where: Base-Base interactions energy: -434.656 where: short stacking energy: -163.730 Base-Backbone interact. energy: -0.243 local terms energy: -159.074336 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -568.273674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.273674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.916712 (E_RNA) where: Base-Base interactions energy: -414.613 where: short stacking energy: -156.761 Base-Backbone interact. energy: -0.429 local terms energy: -155.127870 where: bonds (distance) C4'-P energy: -31.048 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -47.001 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.253 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -575.410135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.410135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.884237 (E_RNA) where: Base-Base interactions energy: -426.723 where: short stacking energy: -165.766 Base-Backbone interact. energy: -0.212 local terms energy: -148.949042 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -48.061 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: 7 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -522.052954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.052954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.997354 (E_RNA) where: Base-Base interactions energy: -391.960 where: short stacking energy: -136.430 Base-Backbone interact. energy: -0.330 local terms energy: -130.707824 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -38.348 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -489.828568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.828568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.143080 (E_RNA) where: Base-Base interactions energy: -362.477 where: short stacking energy: -135.635 Base-Backbone interact. energy: -0.585 local terms energy: -129.081759 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -31.179 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -430.179250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.179250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.287471 (E_RNA) where: Base-Base interactions energy: -314.687 where: short stacking energy: -117.025 Base-Backbone interact. energy: -0.892 local terms energy: -120.708949 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -14.521 tors. eta vs tors. theta energy: -27.462 Dist. restrs. and SS energy: 6.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -406.881329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.881329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.659362 (E_RNA) where: Base-Base interactions energy: -300.453 where: short stacking energy: -117.943 Base-Backbone interact. energy: 0.760 local terms energy: -114.966444 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -28.936 Dist. restrs. and SS energy: 7.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -410.473341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.473341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.399340 (E_RNA) where: Base-Base interactions energy: -312.342 where: short stacking energy: -114.115 Base-Backbone interact. energy: 1.570 local terms energy: -108.627409 where: bonds (distance) C4'-P energy: -14.851 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -24.576 Dist. restrs. and SS energy: 8.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -600.052758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.052758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.224342 (E_RNA) where: Base-Base interactions energy: -439.308 where: short stacking energy: -171.548 Base-Backbone interact. energy: -0.001 local terms energy: -161.740120 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -49.027 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -597.353517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.353517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.705802 (E_RNA) where: Base-Base interactions energy: -432.870 where: short stacking energy: -163.285 Base-Backbone interact. energy: -0.045 local terms energy: -165.814148 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -51.201 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.023 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -587.455361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.455361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.565020 (E_RNA) where: Base-Base interactions energy: -432.545 where: short stacking energy: -162.938 Base-Backbone interact. energy: -0.124 local terms energy: -154.895477 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -568.454881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.454881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.644140 (E_RNA) where: Base-Base interactions energy: -408.923 where: short stacking energy: -154.987 Base-Backbone interact. energy: -0.142 local terms energy: -159.578786 where: bonds (distance) C4'-P energy: -33.115 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -45.010 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -576.041704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.041704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.377329 (E_RNA) where: Base-Base interactions energy: -429.791 where: short stacking energy: -162.700 Base-Backbone interact. energy: -0.001 local terms energy: -146.585053 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -47.839 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -523.152184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.152184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.944529 (E_RNA) where: Base-Base interactions energy: -389.606 where: short stacking energy: -140.754 Base-Backbone interact. energy: -0.041 local terms energy: -135.297156 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -39.086 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -488.205213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.205213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.995080 (E_RNA) where: Base-Base interactions energy: -368.405 where: short stacking energy: -132.007 Base-Backbone interact. energy: 4.538 local terms energy: -125.128226 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -27.807 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -436.939060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.939060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.986495 (E_RNA) where: Base-Base interactions energy: -326.709 where: short stacking energy: -113.816 Base-Backbone interact. energy: -0.088 local terms energy: -115.189170 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -27.453 Dist. restrs. and SS energy: 5.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -401.500026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.500026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.408213 (E_RNA) where: Base-Base interactions energy: -308.135 where: short stacking energy: -104.424 Base-Backbone interact. energy: 1.840 local terms energy: -98.113372 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -20.769 Dist. restrs. and SS energy: 2.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -413.595304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.595304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.594636 (E_RNA) where: Base-Base interactions energy: -313.656 where: short stacking energy: -106.340 Base-Backbone interact. energy: -1.489 local terms energy: -104.449100 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -21.275 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -25.778 Dist. restrs. and SS energy: 5.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -616.042549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.042549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.297831 (E_RNA) where: Base-Base interactions energy: -449.328 where: short stacking energy: -172.759 Base-Backbone interact. energy: -0.001 local terms energy: -166.968440 where: bonds (distance) C4'-P energy: -29.524 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -52.011 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: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -595.759201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.759201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.096190 (E_RNA) where: Base-Base interactions energy: -426.357 where: short stacking energy: -166.771 Base-Backbone interact. energy: -0.596 local terms energy: -169.242782 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -32.860 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -51.637 Dist. restrs. and SS energy: 0.337 (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: 5 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -593.918970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.918970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.343643 (E_RNA) where: Base-Base interactions energy: -437.284 where: short stacking energy: -162.420 Base-Backbone interact. energy: -0.000 local terms energy: -157.059405 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -568.752715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.752715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.361956 (E_RNA) where: Base-Base interactions energy: -430.206 where: short stacking energy: -163.504 Base-Backbone interact. energy: -0.188 local terms energy: -138.968009 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -43.868 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: 5, replica: 2 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -570.068758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.068758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.280666 (E_RNA) where: Base-Base interactions energy: -426.095 where: short stacking energy: -165.780 Base-Backbone interact. energy: -0.000 local terms energy: -144.185352 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -49.265 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: 7 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -513.633850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.633850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.950947 (E_RNA) where: Base-Base interactions energy: -379.172 where: short stacking energy: -132.751 Base-Backbone interact. energy: -0.242 local terms energy: -134.536966 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -35.864 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -486.339962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.339962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.598425 (E_RNA) where: Base-Base interactions energy: -368.640 where: short stacking energy: -136.741 Base-Backbone interact. energy: -0.475 local terms energy: -120.483283 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -30.067 Dist. restrs. and SS energy: 3.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -432.325477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.325477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.115695 (E_RNA) where: Base-Base interactions energy: -331.099 where: short stacking energy: -118.956 Base-Backbone interact. energy: -0.274 local terms energy: -103.742678 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -7.462 tors. eta vs tors. theta energy: -22.653 Dist. restrs. and SS energy: 2.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -449.721023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.721023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.979010 (E_RNA) where: Base-Base interactions energy: -329.700 where: short stacking energy: -117.310 Base-Backbone interact. energy: 0.330 local terms energy: -123.608760 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -31.654 Dist. restrs. and SS energy: 3.258 (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: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -410.716218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.716218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.116754 (E_RNA) where: Base-Base interactions energy: -317.306 where: short stacking energy: -118.707 Base-Backbone interact. energy: 6.586 local terms energy: -109.396412 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -12.689 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -30.847 Dist. restrs. and SS energy: 9.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -605.593392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.593392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.873740 (E_RNA) where: Base-Base interactions energy: -441.449 where: short stacking energy: -172.804 Base-Backbone interact. energy: -0.281 local terms energy: -164.144148 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -51.367 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: 5 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -604.247899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.247899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.374957 (E_RNA) where: Base-Base interactions energy: -441.789 where: short stacking energy: -168.208 Base-Backbone interact. energy: -0.000 local terms energy: -162.585153 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -51.711 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: 6 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -592.313502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.313502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.646644 (E_RNA) where: Base-Base interactions energy: -432.649 where: short stacking energy: -167.493 Base-Backbone interact. energy: -0.049 local terms energy: -159.949281 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -51.413 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: 105 Temperature: 1.050000 Total energy: -575.934319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.934319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.473136 (E_RNA) where: Base-Base interactions energy: -424.726 where: short stacking energy: -156.728 Base-Backbone interact. energy: 0.169 local terms energy: -151.915662 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -48.147 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: 105 Temperature: 1.100000 Total energy: -560.036685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.036685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.329759 (E_RNA) where: Base-Base interactions energy: -413.638 where: short stacking energy: -150.209 Base-Backbone interact. energy: -0.354 local terms energy: -146.338242 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -46.080 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -521.334191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.334191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.491902 (E_RNA) where: Base-Base interactions energy: -385.786 where: short stacking energy: -138.981 Base-Backbone interact. energy: 0.226 local terms energy: -136.932360 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -32.219 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -35.416 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: 7, replica: 7 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -514.949910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.949910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.041018 (E_RNA) where: Base-Base interactions energy: -389.020 where: short stacking energy: -150.231 Base-Backbone interact. energy: 3.147 local terms energy: -131.168778 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -38.368 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: 8, replica: 1 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -430.825889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.825889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.189490 (E_RNA) where: Base-Base interactions energy: -314.886 where: short stacking energy: -116.131 Base-Backbone interact. energy: -1.013 local terms energy: -119.289723 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -27.250 Dist. restrs. and SS energy: 4.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -427.558932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.558932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.607910 (E_RNA) where: Base-Base interactions energy: -319.402 where: short stacking energy: -118.783 Base-Backbone interact. energy: 2.079 local terms energy: -116.285050 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -24.234 Dist. restrs. and SS energy: 6.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -418.379489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.379489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.167153 (E_RNA) where: Base-Base interactions energy: -315.545 where: short stacking energy: -114.549 Base-Backbone interact. energy: 3.222 local terms energy: -111.844707 where: bonds (distance) C4'-P energy: -13.267 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -29.277 Dist. restrs. and SS energy: 5.788 (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: 5 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -598.989105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.989105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.220832 (E_RNA) where: Base-Base interactions energy: -430.598 where: short stacking energy: -160.205 Base-Backbone interact. energy: -0.001 local terms energy: -168.621677 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -34.101 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -52.184 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -599.343777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.343777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.613877 (E_RNA) where: Base-Base interactions energy: -436.579 where: short stacking energy: -165.531 Base-Backbone interact. energy: -0.000 local terms energy: -163.034187 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -49.250 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: 6 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -588.966354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.966354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.306570 (E_RNA) where: Base-Base interactions energy: -425.884 where: short stacking energy: -164.125 Base-Backbone interact. energy: -0.000 local terms energy: -164.381936 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -27.939 tors. eta vs tors. theta energy: -51.233 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.960 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -583.909953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.909953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.373909 (E_RNA) where: Base-Base interactions energy: -440.993 where: short stacking energy: -171.162 Base-Backbone interact. energy: 0.133 local terms energy: -143.513067 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -14.134 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -51.675 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -559.557314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.557314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.123459 (E_RNA) where: Base-Base interactions energy: -420.016 where: short stacking energy: -154.838 Base-Backbone interact. energy: -0.526 local terms energy: -139.581542 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -43.792 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: 3 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -509.059255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.059255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.563680 (E_RNA) where: Base-Base interactions energy: -378.428 where: short stacking energy: -144.876 Base-Backbone interact. energy: -0.119 local terms energy: -132.016852 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -9.238 tors. eta vs tors. theta energy: -37.731 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -520.509321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.509321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.900861 (E_RNA) where: Base-Base interactions energy: -381.871 where: short stacking energy: -145.464 Base-Backbone interact. energy: 1.144 local terms energy: -142.173892 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -40.031 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: 8, replica: 1 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -421.490412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.490412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.288381 (E_RNA) where: Base-Base interactions energy: -305.296 where: short stacking energy: -111.524 Base-Backbone interact. energy: 0.197 local terms energy: -122.189053 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -24.796 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: 9, replica: 9 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -420.950107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.950107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.151452 (E_RNA) where: Base-Base interactions energy: -325.704 where: short stacking energy: -111.647 Base-Backbone interact. energy: 1.400 local terms energy: -102.847453 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -18.904 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -25.089 Dist. restrs. and SS energy: 6.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -413.736002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.736002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.371404 (E_RNA) where: Base-Base interactions energy: -320.716 where: short stacking energy: -118.079 Base-Backbone interact. energy: 0.223 local terms energy: -103.878290 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -24.154 Dist. restrs. and SS energy: 10.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -603.628814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.628814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.703478 (E_RNA) where: Base-Base interactions energy: -443.002 where: short stacking energy: -172.438 Base-Backbone interact. energy: -0.001 local terms energy: -160.700614 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -27.929 tors. eta vs tors. theta energy: -50.806 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -601.976433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.976433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.226348 (E_RNA) where: Base-Base interactions energy: -434.334 where: short stacking energy: -168.728 Base-Backbone interact. energy: -0.002 local terms energy: -169.342517 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -27.589 tors. eta vs tors. theta energy: -51.510 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.452 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -597.530093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.530093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.914622 (E_RNA) where: Base-Base interactions energy: -433.674 where: short stacking energy: -167.983 Base-Backbone interact. energy: -0.003 local terms energy: -164.237476 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -51.038 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: 4 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -568.364665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.364665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.649633 (E_RNA) where: Base-Base interactions energy: -418.774 where: short stacking energy: -156.038 Base-Backbone interact. energy: -0.791 local terms energy: -149.084409 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -46.735 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -578.055331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.055331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.591649 (E_RNA) where: Base-Base interactions energy: -417.532 where: short stacking energy: -158.896 Base-Backbone interact. energy: -0.002 local terms energy: -161.057277 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -52.899 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: 7 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -528.130918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.130918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.100066 (E_RNA) where: Base-Base interactions energy: -385.261 where: short stacking energy: -142.528 Base-Backbone interact. energy: 3.222 local terms energy: -148.060665 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -36.707 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -39.618 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -511.438126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.438126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.835500 (E_RNA) where: Base-Base interactions energy: -375.845 where: short stacking energy: -140.571 Base-Backbone interact. energy: 0.471 local terms energy: -137.461135 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -36.022 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -437.090889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.090889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.643932 (E_RNA) where: Base-Base interactions energy: -310.879 where: short stacking energy: -107.686 Base-Backbone interact. energy: -0.637 local terms energy: -132.127542 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -30.838 Dist. restrs. and SS energy: 6.553 (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: 1 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -421.999319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.999319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.926802 (E_RNA) where: Base-Base interactions energy: -314.412 where: short stacking energy: -116.421 Base-Backbone interact. energy: 4.574 local terms energy: -116.738848 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -22.590 Dist. restrs. and SS energy: 3.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -394.603322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.603322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.355245 (E_RNA) where: Base-Base interactions energy: -292.479 where: short stacking energy: -109.188 Base-Backbone interact. energy: 4.166 local terms energy: -112.042358 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -23.118 Dist. restrs. and SS energy: 5.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -608.956276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.956276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.190978 (E_RNA) where: Base-Base interactions energy: -447.782 where: short stacking energy: -175.597 Base-Backbone interact. energy: -0.007 local terms energy: -161.402450 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -28.157 tors. eta vs tors. theta energy: -49.755 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: 6 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -600.551850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.551850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.740193 (E_RNA) where: Base-Base interactions energy: -435.493 where: short stacking energy: -170.373 Base-Backbone interact. energy: -0.004 local terms energy: -165.243162 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -52.292 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -574.460292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.460292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.643617 (E_RNA) where: Base-Base interactions energy: -429.212 where: short stacking energy: -160.682 Base-Backbone interact. energy: -0.671 local terms energy: -146.555147 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -47.141 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.794 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -587.787977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.787977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.096439 (E_RNA) where: Base-Base interactions energy: -439.088 where: short stacking energy: -168.964 Base-Backbone interact. energy: -0.014 local terms energy: -148.994540 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -569.129593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.129593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.299956 (E_RNA) where: Base-Base interactions energy: -426.046 where: short stacking energy: -159.914 Base-Backbone interact. energy: -0.004 local terms energy: -143.250227 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -49.415 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: 6, replica: 7 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -531.252139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.252139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.727317 (E_RNA) where: Base-Base interactions energy: -398.556 where: short stacking energy: -148.140 Base-Backbone interact. energy: 0.722 local terms energy: -133.893795 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -37.101 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -510.565679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.565679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.589246 (E_RNA) where: Base-Base interactions energy: -381.777 where: short stacking energy: -149.670 Base-Backbone interact. energy: 3.633 local terms energy: -136.446081 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -40.242 Dist. restrs. and SS energy: 4.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -428.038487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.038487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.961179 (E_RNA) where: Base-Base interactions energy: -325.034 where: short stacking energy: -115.368 Base-Backbone interact. energy: 5.963 local terms energy: -113.889567 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -27.779 Dist. restrs. and SS energy: 4.923 (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: 1 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -423.407661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.407661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.232425 (E_RNA) where: Base-Base interactions energy: -318.482 where: short stacking energy: -104.171 Base-Backbone interact. energy: 2.822 local terms energy: -110.572262 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -25.177 Dist. restrs. and SS energy: 2.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -397.705007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.705007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.731940 (E_RNA) where: Base-Base interactions energy: -299.953 where: short stacking energy: -104.331 Base-Backbone interact. energy: -0.645 local terms energy: -106.134466 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -23.527 Dist. restrs. and SS energy: 9.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -608.717582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.717582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.073053 (E_RNA) where: Base-Base interactions energy: -443.058 where: short stacking energy: -171.457 Base-Backbone interact. energy: -0.010 local terms energy: -166.004765 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -33.072 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -27.993 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -592.878141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.878141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.113762 (E_RNA) where: Base-Base interactions energy: -436.780 where: short stacking energy: -165.539 Base-Backbone interact. energy: -0.042 local terms energy: -156.292184 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -577.055383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.055383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.207354 (E_RNA) where: Base-Base interactions energy: -422.057 where: short stacking energy: -158.416 Base-Backbone interact. energy: -0.356 local terms energy: -154.794095 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -46.762 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -588.903619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.903619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.119698 (E_RNA) where: Base-Base interactions energy: -424.213 where: short stacking energy: -168.879 Base-Backbone interact. energy: -0.009 local terms energy: -164.898238 where: bonds (distance) C4'-P energy: -30.473 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -570.836549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.836549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.095211 (E_RNA) where: Base-Base interactions energy: -420.818 where: short stacking energy: -162.485 Base-Backbone interact. energy: -0.041 local terms energy: -150.236120 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -516.705092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.705092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.141467 (E_RNA) where: Base-Base interactions energy: -379.357 where: short stacking energy: -147.675 Base-Backbone interact. energy: 1.918 local terms energy: -141.702631 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -40.004 Dist. restrs. and SS energy: 2.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -507.438990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.438990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.628002 (E_RNA) where: Base-Base interactions energy: -380.963 where: short stacking energy: -141.800 Base-Backbone interact. energy: -0.356 local terms energy: -129.309197 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -35.617 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: 8, replica: 1 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -435.072232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.072232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.520750 (E_RNA) where: Base-Base interactions energy: -325.897 where: short stacking energy: -116.439 Base-Backbone interact. energy: 0.638 local terms energy: -113.262180 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -25.394 Dist. restrs. and SS energy: 3.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -402.832094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.832094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.449746 (E_RNA) where: Base-Base interactions energy: -311.831 where: short stacking energy: -104.388 Base-Backbone interact. energy: 6.430 local terms energy: -100.049050 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -20.611 flat angles P-C4'-P energy: -14.500 tors. eta vs tors. theta energy: -22.793 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -399.658958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.658958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.008210 (E_RNA) where: Base-Base interactions energy: -301.862 where: short stacking energy: -102.227 Base-Backbone interact. energy: 1.692 local terms energy: -103.839100 where: bonds (distance) C4'-P energy: -14.978 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -21.231 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -22.514 Dist. restrs. and SS energy: 4.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -607.634407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.634407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.197647 (E_RNA) where: Base-Base interactions energy: -440.661 where: short stacking energy: -170.713 Base-Backbone interact. energy: -0.001 local terms energy: -167.536034 where: bonds (distance) C4'-P energy: -30.981 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -51.444 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: 6 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -595.294960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.294960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.818400 (E_RNA) where: Base-Base interactions energy: -435.469 where: short stacking energy: -165.231 Base-Backbone interact. energy: -0.003 local terms energy: -160.917160 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -34.384 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -51.175 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -594.926789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.926789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.101185 (E_RNA) where: Base-Base interactions energy: -433.985 where: short stacking energy: -161.203 Base-Backbone interact. energy: -0.060 local terms energy: -161.056178 where: bonds (distance) C4'-P energy: -30.389 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -48.621 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -568.585240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.585240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.068411 (E_RNA) where: Base-Base interactions energy: -420.721 where: short stacking energy: -158.381 Base-Backbone interact. energy: -0.241 local terms energy: -148.164135 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -44.924 Dist. restrs. and SS energy: 0.483 (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: 3 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -530.845700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.845700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.903606 (E_RNA) where: Base-Base interactions energy: -391.636 where: short stacking energy: -145.324 Base-Backbone interact. energy: 0.529 local terms energy: -142.797270 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -38.469 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: 6, replica: 2 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -554.446911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.446911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.695325 (E_RNA) where: Base-Base interactions energy: -422.331 where: short stacking energy: -157.859 Base-Backbone interact. energy: -0.137 local terms energy: -132.226963 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -47.420 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: 7, replica: 7 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -520.775055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.775055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.280261 (E_RNA) where: Base-Base interactions energy: -379.886 where: short stacking energy: -141.500 Base-Backbone interact. energy: -0.398 local terms energy: -142.995922 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -35.907 Dist. restrs. and SS energy: 2.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -441.500177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.500177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.345123 (E_RNA) where: Base-Base interactions energy: -318.546 where: short stacking energy: -111.639 Base-Backbone interact. energy: 3.729 local terms energy: -129.527344 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -26.322 Dist. restrs. and SS energy: 2.845 (S_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: 110 Temperature: 1.300000 Total energy: -419.853683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.853683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.747458 (E_RNA) where: Base-Base interactions energy: -317.763 where: short stacking energy: -119.209 Base-Backbone interact. energy: 1.934 local terms energy: -108.919289 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -26.821 Dist. restrs. and SS energy: 4.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -405.902384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.902384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.175487 (E_RNA) where: Base-Base interactions energy: -313.676 where: short stacking energy: -114.334 Base-Backbone interact. energy: 8.229 local terms energy: -110.728631 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -18.781 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -24.829 Dist. restrs. and SS energy: 10.273 (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: 5 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -604.352358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.352358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.386061 (E_RNA) where: Base-Base interactions energy: -444.074 where: short stacking energy: -167.376 Base-Backbone interact. energy: -0.002 local terms energy: -160.309874 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -50.204 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: 8 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -590.219190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.219190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.764900 (E_RNA) where: Base-Base interactions energy: -420.652 where: short stacking energy: -164.578 Base-Backbone interact. energy: -0.001 local terms energy: -170.111851 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -33.601 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -588.700734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.700734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.060484 (E_RNA) where: Base-Base interactions energy: -431.927 where: short stacking energy: -162.577 Base-Backbone interact. energy: -0.005 local terms energy: -157.128470 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -569.308786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.308786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.708968 (E_RNA) where: Base-Base interactions energy: -422.638 where: short stacking energy: -162.030 Base-Backbone interact. energy: -0.313 local terms energy: -148.263040 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -46.870 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.505 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -529.784791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.784791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.995161 (E_RNA) where: Base-Base interactions energy: -387.340 where: short stacking energy: -145.366 Base-Backbone interact. energy: 1.105 local terms energy: -144.760412 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -38.192 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -517.721117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.721117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.427786 (E_RNA) where: Base-Base interactions energy: -386.316 where: short stacking energy: -137.731 Base-Backbone interact. energy: -0.226 local terms energy: -131.884878 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -39.444 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -543.530627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.530627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.691584 (E_RNA) where: Base-Base interactions energy: -413.997 where: short stacking energy: -159.089 Base-Backbone interact. energy: -0.058 local terms energy: -129.637075 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -46.719 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -425.794235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.794235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.942147 (E_RNA) where: Base-Base interactions energy: -320.159 where: short stacking energy: -114.499 Base-Backbone interact. energy: 4.015 local terms energy: -112.798329 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -26.473 Dist. restrs. and SS energy: 3.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -401.281814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.281814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.536625 (E_RNA) where: Base-Base interactions energy: -300.701 where: short stacking energy: -108.999 Base-Backbone interact. energy: -0.387 local terms energy: -105.448294 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -25.396 Dist. restrs. and SS energy: 5.255 (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: 9 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -403.308015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.308015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.465237 (E_RNA) where: Base-Base interactions energy: -320.435 where: short stacking energy: -117.791 Base-Backbone interact. energy: 10.388 local terms energy: -103.418518 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -12.776 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -26.823 Dist. restrs. and SS energy: 10.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -608.502595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.502595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.729468 (E_RNA) where: Base-Base interactions energy: -445.761 where: short stacking energy: -173.700 Base-Backbone interact. energy: -0.001 local terms energy: -162.966914 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -31.845 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -591.648064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.648064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.046192 (E_RNA) where: Base-Base interactions energy: -429.202 where: short stacking energy: -165.609 Base-Backbone interact. energy: -0.002 local terms energy: -163.331998 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -51.085 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -569.453691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.453691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.728109 (E_RNA) where: Base-Base interactions energy: -421.343 where: short stacking energy: -157.625 Base-Backbone interact. energy: -0.287 local terms energy: -149.766803 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -46.700 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.669 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -589.434990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.434990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.945740 (E_RNA) where: Base-Base interactions energy: -432.063 where: short stacking energy: -165.180 Base-Backbone interact. energy: 0.004 local terms energy: -157.887016 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -50.222 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: 7 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -532.834560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.834560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.954341 (E_RNA) where: Base-Base interactions energy: -393.152 where: short stacking energy: -140.840 Base-Backbone interact. energy: -0.338 local terms energy: -140.463614 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -32.690 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -35.685 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: 6, replica: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -529.616493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.616493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.705338 (E_RNA) where: Base-Base interactions energy: -390.405 where: short stacking energy: -145.004 Base-Backbone interact. energy: -0.881 local terms energy: -140.419908 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -37.484 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -460.156856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.156856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.687735 (E_RNA) where: Base-Base interactions energy: -349.090 where: short stacking energy: -125.734 Base-Backbone interact. energy: 2.748 local terms energy: -118.346129 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -26.729 Dist. restrs. and SS energy: 4.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -541.528228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.528228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.916640 (E_RNA) where: Base-Base interactions energy: -415.863 where: short stacking energy: -161.884 Base-Backbone interact. energy: -0.008 local terms energy: -127.045456 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -11.460 tors. eta vs tors. theta energy: -43.923 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -387.316704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.316704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.268389 (E_RNA) where: Base-Base interactions energy: -279.999 where: short stacking energy: -88.339 Base-Backbone interact. energy: 2.423 local terms energy: -115.692346 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -13.384 Dist. restrs. and SS energy: 5.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -371.554008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.554008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.158942 (E_RNA) where: Base-Base interactions energy: -287.787 where: short stacking energy: -99.453 Base-Backbone interact. energy: -0.199 local terms energy: -92.243134 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -8.659 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -22.505 Dist. restrs. and SS energy: 7.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.070 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -607.544721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.544721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.735594 (E_RNA) where: Base-Base interactions energy: -440.928 where: short stacking energy: -171.068 Base-Backbone interact. energy: -0.123 local terms energy: -166.684401 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -591.125964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.125964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.600213 (E_RNA) where: Base-Base interactions energy: -436.611 where: short stacking energy: -172.335 Base-Backbone interact. energy: -0.044 local terms energy: -154.945988 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -577.927726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.927726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.322617 (E_RNA) where: Base-Base interactions energy: -419.751 where: short stacking energy: -162.377 Base-Backbone interact. energy: -0.474 local terms energy: -158.097305 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -32.456 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -44.929 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -582.871168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.871168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.161036 (E_RNA) where: Base-Base interactions energy: -431.406 where: short stacking energy: -167.702 Base-Backbone interact. energy: 0.680 local terms energy: -152.435141 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -534.320876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.320876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.692935 (E_RNA) where: Base-Base interactions energy: -396.882 where: short stacking energy: -149.374 Base-Backbone interact. energy: 0.067 local terms energy: -138.878253 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -40.690 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -511.304242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.304242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.052859 (E_RNA) where: Base-Base interactions energy: -388.113 where: short stacking energy: -142.584 Base-Backbone interact. energy: 0.593 local terms energy: -124.533065 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -37.269 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: 7, replica: 10 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -467.816102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.816102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.012175 (E_RNA) where: Base-Base interactions energy: -354.002 where: short stacking energy: -125.361 Base-Backbone interact. energy: 4.851 local terms energy: -121.860847 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -28.902 Dist. restrs. and SS energy: 3.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -548.320503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.320503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.112167 (E_RNA) where: Base-Base interactions energy: -406.353 where: short stacking energy: -155.532 Base-Backbone interact. energy: -0.003 local terms energy: -142.755884 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -47.374 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: 9, replica: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -395.679936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.679936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.863885 (E_RNA) where: Base-Base interactions energy: -307.048 where: short stacking energy: -113.471 Base-Backbone interact. energy: -0.277 local terms energy: -95.539052 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -18.049 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -23.027 Dist. restrs. and SS energy: 7.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -368.589664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.589664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.163970 (E_RNA) where: Base-Base interactions energy: -267.375 where: short stacking energy: -94.165 Base-Backbone interact. energy: 2.620 local terms energy: -114.982145 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -22.903 Dist. restrs. and SS energy: 10.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -603.935248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.935248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.106168 (E_RNA) where: Base-Base interactions energy: -437.287 where: short stacking energy: -170.062 Base-Backbone interact. energy: -0.005 local terms energy: -166.814241 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -51.473 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: 8 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -592.709232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.709232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.795003 (E_RNA) where: Base-Base interactions energy: -434.263 where: short stacking energy: -165.367 Base-Backbone interact. energy: 0.078 local terms energy: -158.786403 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.086 (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: 6 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -599.670608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.670608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.916586 (E_RNA) where: Base-Base interactions energy: -438.921 where: short stacking energy: -170.507 Base-Backbone interact. energy: -0.579 local terms energy: -160.416564 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -49.759 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: 4, replica: 4 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -565.321002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.321002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.538845 (E_RNA) where: Base-Base interactions energy: -425.532 where: short stacking energy: -159.358 Base-Backbone interact. energy: -0.557 local terms energy: -139.449838 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -42.578 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -528.375474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.375474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.030635 (E_RNA) where: Base-Base interactions energy: -388.155 where: short stacking energy: -139.045 Base-Backbone interact. energy: 5.435 local terms energy: -146.311017 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -37.105 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -524.562929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.562929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.283456 (E_RNA) where: Base-Base interactions energy: -389.741 where: short stacking energy: -143.166 Base-Backbone interact. energy: 1.810 local terms energy: -137.353143 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -35.692 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: 7, replica: 2 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -554.469535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.469535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.767714 (E_RNA) where: Base-Base interactions energy: -413.252 where: short stacking energy: -156.361 Base-Backbone interact. energy: -0.035 local terms energy: -141.480813 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -46.146 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -460.013259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.013259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.103215 (E_RNA) where: Base-Base interactions energy: -343.436 where: short stacking energy: -124.154 Base-Backbone interact. energy: 0.251 local terms energy: -121.918891 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -28.630 Dist. restrs. and SS energy: 5.090 (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: 1 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -388.822900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.822900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.719438 (E_RNA) where: Base-Base interactions energy: -277.887 where: short stacking energy: -94.320 Base-Backbone interact. energy: 9.190 local terms energy: -127.023404 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -25.031 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: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -393.870890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.870890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.524595 (E_RNA) where: Base-Base interactions energy: -294.873 where: short stacking energy: -104.943 Base-Backbone interact. energy: -0.578 local terms energy: -108.073243 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -18.177 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -21.822 Dist. restrs. and SS energy: 9.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -600.538526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.538526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.667119 (E_RNA) where: Base-Base interactions energy: -437.737 where: short stacking energy: -171.383 Base-Backbone interact. energy: -0.045 local terms energy: -162.884874 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -49.647 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: 115 Temperature: 0.950000 Total energy: -586.747854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.747854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.877751 (E_RNA) where: Base-Base interactions energy: -437.432 where: short stacking energy: -169.784 Base-Backbone interact. energy: -0.001 local terms energy: -149.444821 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -50.829 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: 6 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -590.926218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.926218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.063891 (E_RNA) where: Base-Base interactions energy: -433.980 where: short stacking energy: -169.631 Base-Backbone interact. energy: -0.123 local terms energy: -156.961391 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -47.396 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: 3 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -533.178333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.178333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.074287 (E_RNA) where: Base-Base interactions energy: -390.467 where: short stacking energy: -145.427 Base-Backbone interact. energy: 0.055 local terms energy: -143.662914 where: bonds (distance) C4'-P energy: -32.040 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -38.371 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -559.930174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.930174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.416607 (E_RNA) where: Base-Base interactions energy: -417.870 where: short stacking energy: -157.042 Base-Backbone interact. energy: -0.066 local terms energy: -142.480373 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -42.828 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: 2 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -570.368580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.368580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.564228 (E_RNA) where: Base-Base interactions energy: -425.020 where: short stacking energy: -166.338 Base-Backbone interact. energy: -0.348 local terms energy: -145.195955 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -49.362 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: 7, replica: 7 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -516.973319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.973319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.871979 (E_RNA) where: Base-Base interactions energy: -374.609 where: short stacking energy: -148.210 Base-Backbone interact. energy: 1.012 local terms energy: -146.274956 where: bonds (distance) C4'-P energy: -31.700 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -38.440 Dist. restrs. and SS energy: 2.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -404.483596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.483596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.088852 (E_RNA) where: Base-Base interactions energy: -312.924 where: short stacking energy: -113.809 Base-Backbone interact. energy: -0.480 local terms energy: -96.685225 where: bonds (distance) C4'-P energy: -16.120 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -24.072 Dist. restrs. and SS energy: 5.605 (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: 10 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -435.726259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.726259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.398230 (E_RNA) where: Base-Base interactions energy: -332.709 where: short stacking energy: -115.336 Base-Backbone interact. energy: 1.165 local terms energy: -107.854015 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -19.108 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -28.069 Dist. restrs. and SS energy: 3.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -386.839718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.839718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.143221 (E_RNA) where: Base-Base interactions energy: -278.623 where: short stacking energy: -105.476 Base-Backbone interact. energy: 1.321 local terms energy: -116.840918 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -23.020 Dist. restrs. and SS energy: 7.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -602.770137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.770137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.062026 (E_RNA) where: Base-Base interactions energy: -437.779 where: short stacking energy: -164.735 Base-Backbone interact. energy: -0.001 local terms energy: -165.282304 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -49.926 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: 2, replica: 8 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -595.511650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.511650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.660265 (E_RNA) where: Base-Base interactions energy: -435.328 where: short stacking energy: -167.473 Base-Backbone interact. energy: -0.003 local terms energy: -160.329244 where: bonds (distance) C4'-P energy: -33.577 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -50.952 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -593.749991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.749991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.789874 (E_RNA) where: Base-Base interactions energy: -435.887 where: short stacking energy: -170.167 Base-Backbone interact. energy: -0.002 local terms energy: -157.901304 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -530.845238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.845238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.873161 (E_RNA) where: Base-Base interactions energy: -389.490 where: short stacking energy: -145.188 Base-Backbone interact. energy: 1.561 local terms energy: -144.943863 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -32.683 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -33.828 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -564.944790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.944790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.043772 (E_RNA) where: Base-Base interactions energy: -407.969 where: short stacking energy: -161.573 Base-Backbone interact. energy: -0.577 local terms energy: -156.497163 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -537.668708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.668708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.309428 (E_RNA) where: Base-Base interactions energy: -392.292 where: short stacking energy: -144.629 Base-Backbone interact. energy: 0.925 local terms energy: -146.942559 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -40.950 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: 7 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -520.930141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.930141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.108170 (E_RNA) where: Base-Base interactions energy: -383.483 where: short stacking energy: -148.453 Base-Backbone interact. energy: -0.285 local terms energy: -139.339936 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -37.301 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -418.152656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.152656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.753358 (E_RNA) where: Base-Base interactions energy: -305.295 where: short stacking energy: -116.762 Base-Backbone interact. energy: 0.060 local terms energy: -119.518949 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -24.978 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: 9, replica: 9 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -383.096287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.096287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.220486 (E_RNA) where: Base-Base interactions energy: -288.475 where: short stacking energy: -109.243 Base-Backbone interact. energy: 0.764 local terms energy: -108.509150 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -25.091 Dist. restrs. and SS energy: 13.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -407.982762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.982762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.824225 (E_RNA) where: Base-Base interactions energy: -305.346 where: short stacking energy: -108.119 Base-Backbone interact. energy: 1.264 local terms energy: -110.742358 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -21.683 Dist. restrs. and SS energy: 6.841 (S_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: 117 Temperature: 0.900000 Total energy: -604.080093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.080093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.444849 (E_RNA) where: Base-Base interactions energy: -441.754 where: short stacking energy: -171.198 Base-Backbone interact. energy: -0.331 local terms energy: -162.360190 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -611.850385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.850385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.244131 (E_RNA) where: Base-Base interactions energy: -439.844 where: short stacking energy: -170.735 Base-Backbone interact. energy: -0.010 local terms energy: -172.497625 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -27.950 tors. eta vs tors. theta energy: -51.443 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -586.202510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.202510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.395650 (E_RNA) where: Base-Base interactions energy: -434.681 where: short stacking energy: -165.775 Base-Backbone interact. energy: -0.013 local terms energy: -151.702296 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -572.784482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.784482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.533541 (E_RNA) where: Base-Base interactions energy: -421.981 where: short stacking energy: -157.544 Base-Backbone interact. energy: -0.025 local terms energy: -151.527641 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -48.707 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: 5, replica: 3 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -518.258432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.258432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.401467 (E_RNA) where: Base-Base interactions energy: -386.734 where: short stacking energy: -145.776 Base-Backbone interact. energy: 1.623 local terms energy: -134.290532 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -37.193 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -538.394153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.394153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.675983 (E_RNA) where: Base-Base interactions energy: -402.607 where: short stacking energy: -144.829 Base-Backbone interact. energy: -0.196 local terms energy: -135.872450 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -42.258 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -510.551833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.551833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.373595 (E_RNA) where: Base-Base interactions energy: -371.559 where: short stacking energy: -144.472 Base-Backbone interact. energy: 1.331 local terms energy: -142.145331 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -39.468 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -433.818833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.818833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.927162 (E_RNA) where: Base-Base interactions energy: -325.205 where: short stacking energy: -104.711 Base-Backbone interact. energy: 1.805 local terms energy: -113.527515 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -24.303 Dist. restrs. and SS energy: 3.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -400.877700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.877700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.846518 (E_RNA) where: Base-Base interactions energy: -307.151 where: short stacking energy: -109.992 Base-Backbone interact. energy: 1.232 local terms energy: -102.928115 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -23.458 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -23.001 Dist. restrs. and SS energy: 7.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -400.622273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.622273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.728474 (E_RNA) where: Base-Base interactions energy: -288.327 where: short stacking energy: -105.603 Base-Backbone interact. energy: 3.445 local terms energy: -122.845926 where: bonds (distance) C4'-P energy: -31.353 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -7.577 tors. eta vs tors. theta energy: -22.100 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: 1, replica: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -616.822834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.822834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.884848 (E_RNA) where: Base-Base interactions energy: -449.725 where: short stacking energy: -175.297 Base-Backbone interact. energy: -0.044 local terms energy: -167.115421 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -50.169 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: 5 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -593.332724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.332724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.461752 (E_RNA) where: Base-Base interactions energy: -435.443 where: short stacking energy: -167.197 Base-Backbone interact. energy: -0.002 local terms energy: -158.016648 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -51.973 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: 118 Temperature: 1.000000 Total energy: -584.693724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.693724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.899139 (E_RNA) where: Base-Base interactions energy: -427.219 where: short stacking energy: -166.131 Base-Backbone interact. energy: -0.348 local terms energy: -157.332023 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -565.483812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.483812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.865515 (E_RNA) where: Base-Base interactions energy: -406.685 where: short stacking energy: -147.579 Base-Backbone interact. energy: -0.180 local terms energy: -159.000119 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -548.855962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.855962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.049352 (E_RNA) where: Base-Base interactions energy: -404.728 where: short stacking energy: -150.988 Base-Backbone interact. energy: -0.199 local terms energy: -144.122395 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -45.351 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: 3 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -514.829198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.829198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.552936 (E_RNA) where: Base-Base interactions energy: -377.850 where: short stacking energy: -146.255 Base-Backbone interact. energy: -0.363 local terms energy: -139.340713 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -35.325 Dist. restrs. and SS energy: 2.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -510.340789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.340789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.658964 (E_RNA) where: Base-Base interactions energy: -383.393 where: short stacking energy: -144.129 Base-Backbone interact. energy: 1.517 local terms energy: -130.783063 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -39.184 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -429.206185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.206185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.742647 (E_RNA) where: Base-Base interactions energy: -320.825 where: short stacking energy: -113.082 Base-Backbone interact. energy: -0.990 local terms energy: -109.927574 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -21.760 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -26.157 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -423.977567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.977567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.592880 (E_RNA) where: Base-Base interactions energy: -325.814 where: short stacking energy: -118.118 Base-Backbone interact. energy: 0.132 local terms energy: -107.910255 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -20.573 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -23.414 Dist. restrs. and SS energy: 9.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -409.789473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.789473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.248050 (E_RNA) where: Base-Base interactions energy: -312.843 where: short stacking energy: -119.096 Base-Backbone interact. energy: 6.067 local terms energy: -109.471531 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -17.030 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -23.855 Dist. restrs. and SS energy: 6.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -600.883936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.883936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.143874 (E_RNA) where: Base-Base interactions energy: -442.951 where: short stacking energy: -169.336 Base-Backbone interact. energy: -0.002 local terms energy: -158.190800 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -49.405 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: 8 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -582.746610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.746610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.019452 (E_RNA) where: Base-Base interactions energy: -434.559 where: short stacking energy: -167.034 Base-Backbone interact. energy: -0.092 local terms energy: -148.368485 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -44.892 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -593.898473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.898473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.357597 (E_RNA) where: Base-Base interactions energy: -427.359 where: short stacking energy: -167.498 Base-Backbone interact. energy: -0.002 local terms energy: -166.997092 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -36.130 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -49.107 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: 2 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -561.889368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.889368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.030922 (E_RNA) where: Base-Base interactions energy: -410.654 where: short stacking energy: -157.751 Base-Backbone interact. energy: -0.311 local terms energy: -151.066267 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -556.643423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.643423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.287741 (E_RNA) where: Base-Base interactions energy: -413.677 where: short stacking energy: -156.190 Base-Backbone interact. energy: -0.264 local terms energy: -143.346800 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -46.099 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: 6, replica: 7 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -533.094091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.094091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.518625 (E_RNA) where: Base-Base interactions energy: -389.295 where: short stacking energy: -143.650 Base-Backbone interact. energy: -0.502 local terms energy: -144.721877 where: bonds (distance) C4'-P energy: -32.879 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -38.716 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -508.695022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.695022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.215370 (E_RNA) where: Base-Base interactions energy: -386.472 where: short stacking energy: -146.799 Base-Backbone interact. energy: 0.436 local terms energy: -124.179031 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -36.785 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -404.903340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.903340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.858537 (E_RNA) where: Base-Base interactions energy: -308.115 where: short stacking energy: -106.469 Base-Backbone interact. energy: -0.360 local terms energy: -102.383648 where: bonds (distance) C4'-P energy: -15.649 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -22.542 Dist. restrs. and SS energy: 5.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -418.779908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.779908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.306981 (E_RNA) where: Base-Base interactions energy: -310.775 where: short stacking energy: -115.428 Base-Backbone interact. energy: -0.108 local terms energy: -115.424161 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -21.006 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -27.302 Dist. restrs. and SS energy: 7.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -415.911212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.911212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.728073 (E_RNA) where: Base-Base interactions energy: -320.081 where: short stacking energy: -121.454 Base-Backbone interact. energy: -0.688 local terms energy: -102.959113 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -26.059 Dist. restrs. and SS energy: 7.817 (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: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -600.904658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.904658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.021557 (E_RNA) where: Base-Base interactions energy: -437.609 where: short stacking energy: -167.164 Base-Backbone interact. energy: -0.199 local terms energy: -163.213803 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -27.191 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -588.954052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.954052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.146962 (E_RNA) where: Base-Base interactions energy: -430.340 where: short stacking energy: -162.797 Base-Backbone interact. energy: -0.002 local terms energy: -159.077399 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -45.364 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -593.229956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.229956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.335425 (E_RNA) where: Base-Base interactions energy: -434.541 where: short stacking energy: -169.307 Base-Backbone interact. energy: -0.244 local terms energy: -158.550467 where: bonds (distance) C4'-P energy: -31.502 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -48.915 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: 4, replica: 2 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -567.413844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.413844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.642302 (E_RNA) where: Base-Base interactions energy: -420.274 where: short stacking energy: -155.102 Base-Backbone interact. energy: -0.281 local terms energy: -147.087495 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -48.325 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: 5, replica: 4 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -560.029175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.029175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.470838 (E_RNA) where: Base-Base interactions energy: -417.245 where: short stacking energy: -159.129 Base-Backbone interact. energy: -0.843 local terms energy: -142.382546 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -43.611 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -525.249714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.249714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.526222 (E_RNA) where: Base-Base interactions energy: -380.508 where: short stacking energy: -147.266 Base-Backbone interact. energy: -0.825 local terms energy: -146.193195 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -39.039 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -516.124968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.124968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.814333 (E_RNA) where: Base-Base interactions energy: -387.995 where: short stacking energy: -151.543 Base-Backbone interact. energy: 4.790 local terms energy: -133.609165 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -35.538 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: 120 Temperature: 1.250000 Total energy: -400.275505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.275505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.100810 (E_RNA) where: Base-Base interactions energy: -300.997 where: short stacking energy: -103.067 Base-Backbone interact. energy: 1.350 local terms energy: -104.454692 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -18.519 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -17.382 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: 9, replica: 9 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -497.963273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.963273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.554843 (E_RNA) where: Base-Base interactions energy: -383.692 where: short stacking energy: -135.985 Base-Backbone interact. energy: -1.167 local terms energy: -113.695629 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -36.276 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: 10, replica: 1 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -415.029018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.029018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.492115 (E_RNA) where: Base-Base interactions energy: -323.387 where: short stacking energy: -119.949 Base-Backbone interact. energy: 0.154 local terms energy: -97.259243 where: bonds (distance) C4'-P energy: -8.742 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -24.920 Dist. restrs. and SS energy: 5.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -602.522766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.522766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.961810 (E_RNA) where: Base-Base interactions energy: -441.025 where: short stacking energy: -168.968 Base-Backbone interact. energy: -0.135 local terms energy: -161.801713 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -601.065765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.065765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.402340 (E_RNA) where: Base-Base interactions energy: -438.927 where: short stacking energy: -172.776 Base-Backbone interact. energy: -0.001 local terms energy: -162.474611 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -27.984 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -590.160633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.160633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.491680 (E_RNA) where: Base-Base interactions energy: -435.568 where: short stacking energy: -171.504 Base-Backbone interact. energy: -0.002 local terms energy: -154.922279 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -48.727 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: 4 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -563.179174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.179174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.311403 (E_RNA) where: Base-Base interactions energy: -427.213 where: short stacking energy: -162.686 Base-Backbone interact. energy: -0.261 local terms energy: -135.837870 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -43.737 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -558.909933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.909933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.098553 (E_RNA) where: Base-Base interactions energy: -416.589 where: short stacking energy: -155.286 Base-Backbone interact. energy: -0.009 local terms energy: -142.501230 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -47.537 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: 6, replica: 7 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -530.251669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.251669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.437984 (E_RNA) where: Base-Base interactions energy: -393.657 where: short stacking energy: -148.264 Base-Backbone interact. energy: 0.341 local terms energy: -138.121814 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -38.280 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -510.054078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.054078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.630153 (E_RNA) where: Base-Base interactions energy: -377.912 where: short stacking energy: -145.130 Base-Backbone interact. energy: 0.082 local terms energy: -133.799778 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -37.840 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -519.516299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.516299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.870088 (E_RNA) where: Base-Base interactions energy: -393.704 where: short stacking energy: -147.822 Base-Backbone interact. energy: -0.805 local terms energy: -126.361337 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -44.542 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -373.960798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.960798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.041660 (E_RNA) where: Base-Base interactions energy: -285.972 where: short stacking energy: -99.429 Base-Backbone interact. energy: 5.166 local terms energy: -106.235221 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -19.869 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -21.796 Dist. restrs. and SS energy: 13.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -405.553660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.553660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.511199 (E_RNA) where: Base-Base interactions energy: -300.632 where: short stacking energy: -105.428 Base-Backbone interact. energy: -1.469 local terms energy: -110.410836 where: bonds (distance) C4'-P energy: -14.178 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -24.809 Dist. restrs. and SS energy: 6.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -603.938961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.938961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.499747 (E_RNA) where: Base-Base interactions energy: -437.799 where: short stacking energy: -170.381 Base-Backbone interact. energy: -0.002 local terms energy: -166.698739 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -28.246 tors. eta vs tors. theta energy: -49.656 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: 2, replica: 6 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -601.190272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.190272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.516158 (E_RNA) where: Base-Base interactions energy: -433.362 where: short stacking energy: -166.812 Base-Backbone interact. energy: -0.001 local terms energy: -168.152580 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -34.162 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -49.647 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: 8 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -585.780582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.780582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.233738 (E_RNA) where: Base-Base interactions energy: -417.728 where: short stacking energy: -158.552 Base-Backbone interact. energy: -0.002 local terms energy: -168.504016 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -27.724 tors. eta vs tors. theta energy: -50.155 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: 4, replica: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -585.794637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.794637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.088399 (E_RNA) where: Base-Base interactions energy: -437.952 where: short stacking energy: -164.796 Base-Backbone interact. energy: -0.169 local terms energy: -147.967158 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -44.389 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: 2 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -569.666732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.666732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.218034 (E_RNA) where: Base-Base interactions energy: -420.441 where: short stacking energy: -163.338 Base-Backbone interact. energy: -0.030 local terms energy: -149.746192 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -530.454520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.454520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.029064 (E_RNA) where: Base-Base interactions energy: -389.491 where: short stacking energy: -144.318 Base-Backbone interact. energy: 2.605 local terms energy: -145.143383 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -40.553 Dist. restrs. and SS energy: 1.575 (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: 9 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -533.670295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.670295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.062393 (E_RNA) where: Base-Base interactions energy: -399.649 where: short stacking energy: -144.525 Base-Backbone interact. energy: -0.170 local terms energy: -134.242971 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -44.855 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: 8, replica: 3 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -503.135728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.135728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.315603 (E_RNA) where: Base-Base interactions energy: -384.489 where: short stacking energy: -142.762 Base-Backbone interact. energy: 0.534 local terms energy: -121.360679 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -35.864 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -432.145287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.145287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.305609 (E_RNA) where: Base-Base interactions energy: -321.242 where: short stacking energy: -119.305 Base-Backbone interact. energy: 4.182 local terms energy: -118.246334 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -24.635 Dist. restrs. and SS energy: 3.160 (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: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -382.762915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.762915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.418079 (E_RNA) where: Base-Base interactions energy: -290.509 where: short stacking energy: -99.913 Base-Backbone interact. energy: 5.311 local terms energy: -108.220330 where: bonds (distance) C4'-P energy: -27.363 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -21.404 Dist. restrs. and SS energy: 10.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -604.266075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.266075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.468836 (E_RNA) where: Base-Base interactions energy: -430.817 where: short stacking energy: -167.016 Base-Backbone interact. energy: -0.001 local terms energy: -173.650638 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -32.816 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -28.481 tors. eta vs tors. theta energy: -49.969 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: 123 Temperature: 0.950000 Total energy: -589.303593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.303593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.426521 (E_RNA) where: Base-Base interactions energy: -431.125 where: short stacking energy: -163.524 Base-Backbone interact. energy: -0.246 local terms energy: -158.967455 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -592.478261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.478261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.603399 (E_RNA) where: Base-Base interactions energy: -430.897 where: short stacking energy: -164.417 Base-Backbone interact. energy: -0.003 local terms energy: -161.704035 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -47.879 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -586.212753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.212753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.449448 (E_RNA) where: Base-Base interactions energy: -430.803 where: short stacking energy: -161.973 Base-Backbone interact. energy: 0.100 local terms energy: -155.746446 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -48.111 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -561.595161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.595161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.107703 (E_RNA) where: Base-Base interactions energy: -421.407 where: short stacking energy: -158.800 Base-Backbone interact. energy: -0.002 local terms energy: -141.237741 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -42.533 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -527.413916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.413916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.708804 (E_RNA) where: Base-Base interactions energy: -390.492 where: short stacking energy: -150.219 Base-Backbone interact. energy: 0.500 local terms energy: -137.717299 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -38.947 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -523.635565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.635565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.143536 (E_RNA) where: Base-Base interactions energy: -394.706 where: short stacking energy: -149.224 Base-Backbone interact. energy: -0.300 local terms energy: -129.137461 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -43.848 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -518.209050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.209050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.829106 (E_RNA) where: Base-Base interactions energy: -390.597 where: short stacking energy: -146.712 Base-Backbone interact. energy: 0.766 local terms energy: -128.998732 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -37.754 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: 9, replica: 1 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -441.990109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.990109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.395805 (E_RNA) where: Base-Base interactions energy: -327.387 where: short stacking energy: -111.650 Base-Backbone interact. energy: 3.686 local terms energy: -119.695495 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -26.363 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -392.037959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.037959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.616294 (E_RNA) where: Base-Base interactions energy: -291.183 where: short stacking energy: -104.256 Base-Backbone interact. energy: 6.178 local terms energy: -111.611300 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -23.271 Dist. restrs. and SS energy: 4.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -609.733758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.733758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.786568 (E_RNA) where: Base-Base interactions energy: -443.220 where: short stacking energy: -174.171 Base-Backbone interact. energy: -0.001 local terms energy: -166.566467 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -28.537 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -597.836668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.836668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.918261 (E_RNA) where: Base-Base interactions energy: -436.989 where: short stacking energy: -167.982 Base-Backbone interact. energy: 0.750 local terms energy: -162.666933 where: bonds (distance) C4'-P energy: -30.874 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -593.481327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.481327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.813156 (E_RNA) where: Base-Base interactions energy: -434.899 where: short stacking energy: -169.500 Base-Backbone interact. energy: -0.001 local terms energy: -158.912347 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -48.522 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: 6 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -579.551490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.551490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.830211 (E_RNA) where: Base-Base interactions energy: -420.800 where: short stacking energy: -161.534 Base-Backbone interact. energy: -0.038 local terms energy: -159.182951 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -47.520 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -558.835624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.835624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.350423 (E_RNA) where: Base-Base interactions energy: -409.576 where: short stacking energy: -155.696 Base-Backbone interact. energy: -0.511 local terms energy: -149.263280 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -43.510 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: 7 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -530.669880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.669880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.932578 (E_RNA) where: Base-Base interactions energy: -386.392 where: short stacking energy: -149.673 Base-Backbone interact. energy: -0.202 local terms energy: -146.338389 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -38.672 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: 7, replica: 9 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -527.211083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.211083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.251771 (E_RNA) where: Base-Base interactions energy: -399.811 where: short stacking energy: -149.318 Base-Backbone interact. energy: -0.456 local terms energy: -127.984066 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -41.504 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: 3 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -502.909661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.909661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.570408 (E_RNA) where: Base-Base interactions energy: -379.866 where: short stacking energy: -147.802 Base-Backbone interact. energy: -0.230 local terms energy: -124.474218 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -34.987 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -429.775346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.775346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.176432 (E_RNA) where: Base-Base interactions energy: -313.563 where: short stacking energy: -117.416 Base-Backbone interact. energy: -0.462 local terms energy: -119.700500 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -24.554 Dist. restrs. and SS energy: 3.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -379.203916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.203916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.968584 (E_RNA) where: Base-Base interactions energy: -281.232 where: short stacking energy: -96.900 Base-Backbone interact. energy: -0.558 local terms energy: -107.179016 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -19.267 Dist. restrs. and SS energy: 9.765 (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: 5 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -606.675547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.675547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.789566 (E_RNA) where: Base-Base interactions energy: -440.355 where: short stacking energy: -169.210 Base-Backbone interact. energy: -0.001 local terms energy: -166.432809 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -50.201 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: 2 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -595.833301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.833301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.302058 (E_RNA) where: Base-Base interactions energy: -429.881 where: short stacking energy: -166.662 Base-Backbone interact. energy: -0.008 local terms energy: -166.412815 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -33.703 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -50.463 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: 8 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -590.033337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.033337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.259377 (E_RNA) where: Base-Base interactions energy: -432.431 where: short stacking energy: -164.699 Base-Backbone interact. energy: -0.005 local terms energy: -157.823370 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -36.600 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -50.974 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: 125 Temperature: 1.050000 Total energy: -576.799912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.799912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.166590 (E_RNA) where: Base-Base interactions energy: -426.894 where: short stacking energy: -162.709 Base-Backbone interact. energy: -0.369 local terms energy: -149.903560 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -44.985 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -581.028824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.028824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.485628 (E_RNA) where: Base-Base interactions energy: -426.157 where: short stacking energy: -163.927 Base-Backbone interact. energy: 0.344 local terms energy: -155.672922 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -50.199 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: 6, replica: 9 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -532.422977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.422977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.570787 (E_RNA) where: Base-Base interactions energy: -396.816 where: short stacking energy: -147.263 Base-Backbone interact. energy: -0.142 local terms energy: -136.612072 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -43.098 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: 7, replica: 7 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -516.760329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.760329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.823610 (E_RNA) where: Base-Base interactions energy: -378.272 where: short stacking energy: -137.473 Base-Backbone interact. energy: 0.978 local terms energy: -142.529455 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -36.753 Dist. restrs. and SS energy: 3.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -494.480510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.480510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.699433 (E_RNA) where: Base-Base interactions energy: -366.835 where: short stacking energy: -134.792 Base-Backbone interact. energy: 1.527 local terms energy: -130.390838 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: -36.123 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -435.262092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.262092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.728998 (E_RNA) where: Base-Base interactions energy: -336.666 where: short stacking energy: -127.386 Base-Backbone interact. energy: 1.320 local terms energy: -102.383080 where: bonds (distance) C4'-P energy: -12.526 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -24.445 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -385.816556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.816556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.456039 (E_RNA) where: Base-Base interactions energy: -293.570 where: short stacking energy: -104.879 Base-Backbone interact. energy: -1.921 local terms energy: -101.965019 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -19.719 flat angles C4'-P-C4' energy: -21.880 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -20.360 Dist. restrs. and SS energy: 11.639 (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: 5 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -603.779916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.779916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.240442 (E_RNA) where: Base-Base interactions energy: -443.340 where: short stacking energy: -168.523 Base-Backbone interact. energy: -0.002 local terms energy: -160.898929 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -50.975 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: 2, replica: 2 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -604.158463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.158463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.315474 (E_RNA) where: Base-Base interactions energy: -441.571 where: short stacking energy: -170.144 Base-Backbone interact. energy: -0.014 local terms energy: -162.730507 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -580.747685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.747685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.996802 (E_RNA) where: Base-Base interactions energy: -420.181 where: short stacking energy: -155.964 Base-Backbone interact. energy: -0.391 local terms energy: -160.425192 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -45.064 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -582.627373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.627373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.967974 (E_RNA) where: Base-Base interactions energy: -423.411 where: short stacking energy: -159.693 Base-Backbone interact. energy: -0.000 local terms energy: -161.273684 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -47.743 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.717 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -573.093137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.093137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.762662 (E_RNA) where: Base-Base interactions energy: -421.022 where: short stacking energy: -162.474 Base-Backbone interact. energy: -0.083 local terms energy: -152.657303 where: bonds (distance) C4'-P energy: -31.351 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -46.963 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: 9 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -540.130857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.130857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.556044 (E_RNA) where: Base-Base interactions energy: -394.552 where: short stacking energy: -145.606 Base-Backbone interact. energy: -0.097 local terms energy: -152.907094 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -40.064 Dist. restrs. and SS energy: 7.425 (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: 7 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -511.437273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.437273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.790195 (E_RNA) where: Base-Base interactions energy: -380.806 where: short stacking energy: -143.460 Base-Backbone interact. energy: -0.205 local terms energy: -132.778980 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -37.967 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -503.743256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.743256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.146592 (E_RNA) where: Base-Base interactions energy: -368.041 where: short stacking energy: -138.636 Base-Backbone interact. energy: -0.498 local terms energy: -137.608192 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -36.018 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -447.037426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.037426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.908960 (E_RNA) where: Base-Base interactions energy: -334.301 where: short stacking energy: -123.889 Base-Backbone interact. energy: -0.660 local terms energy: -116.947700 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -25.250 Dist. restrs. and SS energy: 4.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -394.702942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.702942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.015574 (E_RNA) where: Base-Base interactions energy: -290.595 where: short stacking energy: -107.737 Base-Backbone interact. energy: -0.982 local terms energy: -111.438996 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -19.149 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -23.560 Dist. restrs. and SS energy: 8.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -606.069232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.069232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.335951 (E_RNA) where: Base-Base interactions energy: -440.589 where: short stacking energy: -169.083 Base-Backbone interact. energy: -0.007 local terms energy: -165.739700 where: bonds (distance) C4'-P energy: -31.283 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -51.144 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -594.204533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.204533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.229926 (E_RNA) where: Base-Base interactions energy: -428.859 where: short stacking energy: -160.011 Base-Backbone interact. energy: -0.123 local terms energy: -165.247961 where: bonds (distance) C4'-P energy: -30.912 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -50.629 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -581.305802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.305802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.635153 (E_RNA) where: Base-Base interactions energy: -427.849 where: short stacking energy: -163.221 Base-Backbone interact. energy: -0.751 local terms energy: -153.035339 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -43.531 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -580.099588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.099588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.658882 (E_RNA) where: Base-Base interactions energy: -418.361 where: short stacking energy: -163.328 Base-Backbone interact. energy: -0.008 local terms energy: -163.079567 where: bonds (distance) C4'-P energy: -30.670 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -47.938 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -574.014971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.014971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.249465 (E_RNA) where: Base-Base interactions energy: -414.898 where: short stacking energy: -160.123 Base-Backbone interact. energy: -0.297 local terms energy: -159.152977 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -51.458 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -508.207414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.207414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.717476 (E_RNA) where: Base-Base interactions energy: -395.473 where: short stacking energy: -145.265 Base-Backbone interact. energy: -0.254 local terms energy: -113.990220 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -37.155 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -509.468783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.468783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.043368 (E_RNA) where: Base-Base interactions energy: -385.624 where: short stacking energy: -139.275 Base-Backbone interact. energy: -0.509 local terms energy: -123.909488 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -23.133 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -40.657 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -503.182146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.182146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.175545 (E_RNA) where: Base-Base interactions energy: -364.821 where: short stacking energy: -132.805 Base-Backbone interact. energy: 0.099 local terms energy: -139.453370 where: bonds (distance) C4'-P energy: -31.985 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -38.538 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -427.302357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.302357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.756363 (E_RNA) where: Base-Base interactions energy: -304.504 where: short stacking energy: -115.689 Base-Backbone interact. energy: -1.325 local terms energy: -125.927192 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -29.265 Dist. restrs. and SS energy: 4.454 (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: 10 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -375.624248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.624248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.284979 (E_RNA) where: Base-Base interactions energy: -292.691 where: short stacking energy: -110.197 Base-Backbone interact. energy: -0.400 local terms energy: -89.193887 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -17.398 flat angles P-C4'-P energy: -7.002 tors. eta vs tors. theta energy: -16.770 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: 1, replica: 5 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -603.519928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.519928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.203610 (E_RNA) where: Base-Base interactions energy: -439.102 where: short stacking energy: -173.097 Base-Backbone interact. energy: -0.047 local terms energy: -165.055076 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -28.107 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -602.983983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.983983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.129023 (E_RNA) where: Base-Base interactions energy: -444.091 where: short stacking energy: -175.499 Base-Backbone interact. energy: -0.002 local terms energy: -159.036404 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -51.036 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -574.932259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.932259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.632870 (E_RNA) where: Base-Base interactions energy: -418.626 where: short stacking energy: -157.668 Base-Backbone interact. energy: -0.232 local terms energy: -156.774647 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -45.283 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -573.906831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.906831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.409270 (E_RNA) where: Base-Base interactions energy: -415.811 where: short stacking energy: -163.706 Base-Backbone interact. energy: -0.015 local terms energy: -158.582931 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -587.476083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.476083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.739499 (E_RNA) where: Base-Base interactions energy: -424.227 where: short stacking energy: -163.141 Base-Backbone interact. energy: -0.001 local terms energy: -165.469054 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -35.395 flat angles P-C4'-P energy: -27.197 tors. eta vs tors. theta energy: -51.813 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.957 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -511.732956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.732956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.932598 (E_RNA) where: Base-Base interactions energy: -385.678 where: short stacking energy: -143.017 Base-Backbone interact. energy: 3.397 local terms energy: -131.651790 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -40.115 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: 7, replica: 3 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -512.673348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.673348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.898715 (E_RNA) where: Base-Base interactions energy: -371.579 where: short stacking energy: -136.970 Base-Backbone interact. energy: -0.463 local terms energy: -141.856713 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -38.014 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -507.086864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.086864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.937931 (E_RNA) where: Base-Base interactions energy: -385.412 where: short stacking energy: -147.584 Base-Backbone interact. energy: -0.147 local terms energy: -122.379192 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -19.586 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -47.139 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: 9, replica: 1 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -419.395381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.395381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.687058 (E_RNA) where: Base-Base interactions energy: -308.409 where: short stacking energy: -110.645 Base-Backbone interact. energy: 3.109 local terms energy: -119.386965 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -25.389 Dist. restrs. and SS energy: 5.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -371.534755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.534755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.858917 (E_RNA) where: Base-Base interactions energy: -292.122 where: short stacking energy: -109.238 Base-Backbone interact. energy: 8.913 local terms energy: -94.649929 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -18.169 flat angles P-C4'-P energy: -10.396 tors. eta vs tors. theta energy: -25.696 Dist. restrs. and SS energy: 6.324 (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: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -604.124391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.124391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.240931 (E_RNA) where: Base-Base interactions energy: -433.504 where: short stacking energy: -170.705 Base-Backbone interact. energy: -0.001 local terms energy: -170.735983 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -31.889 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -52.060 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: 2 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -593.833789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.833789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.970524 (E_RNA) where: Base-Base interactions energy: -434.054 where: short stacking energy: -167.094 Base-Backbone interact. energy: -0.001 local terms energy: -159.915281 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -578.079715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.079715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.279644 (E_RNA) where: Base-Base interactions energy: -426.052 where: short stacking energy: -164.906 Base-Backbone interact. energy: -0.410 local terms energy: -151.817202 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -46.139 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -585.065483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.065483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.439543 (E_RNA) where: Base-Base interactions energy: -427.152 where: short stacking energy: -166.762 Base-Backbone interact. energy: -0.005 local terms energy: -159.572727 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -50.849 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.291 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -570.371240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.371240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.713188 (E_RNA) where: Base-Base interactions energy: -423.080 where: short stacking energy: -161.957 Base-Backbone interact. energy: -0.011 local terms energy: -147.622602 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -46.777 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: 7 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -508.712456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.712456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.324057 (E_RNA) where: Base-Base interactions energy: -379.113 where: short stacking energy: -136.839 Base-Backbone interact. energy: 1.937 local terms energy: -133.147766 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -37.767 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: 7, replica: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -499.189970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.189970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.650696 (E_RNA) where: Base-Base interactions energy: -372.516 where: short stacking energy: -143.110 Base-Backbone interact. energy: 0.954 local terms energy: -129.088189 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -39.062 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: 8, replica: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -515.243758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.243758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.573497 (E_RNA) where: Base-Base interactions energy: -387.793 where: short stacking energy: -147.177 Base-Backbone interact. energy: -0.164 local terms energy: -127.616521 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -22.915 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -42.748 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -444.319061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.319061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.170220 (E_RNA) where: Base-Base interactions energy: -329.387 where: short stacking energy: -115.536 Base-Backbone interact. energy: 1.424 local terms energy: -120.207235 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -26.350 Dist. restrs. and SS energy: 3.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -373.258572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.258572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.128923 (E_RNA) where: Base-Base interactions energy: -271.745 where: short stacking energy: -99.936 Base-Backbone interact. energy: -1.799 local terms energy: -107.585129 where: bonds (distance) C4'-P energy: -14.857 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -22.724 Dist. restrs. and SS energy: 7.870 (S_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: 130 Temperature: 0.900000 Total energy: -604.877621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.877621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.400346 (E_RNA) where: Base-Base interactions energy: -429.381 where: short stacking energy: -167.660 Base-Backbone interact. energy: -0.576 local terms energy: -175.443330 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -34.369 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -51.993 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: 2 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -588.452785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.452785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.529321 (E_RNA) where: Base-Base interactions energy: -423.714 where: short stacking energy: -164.970 Base-Backbone interact. energy: -0.005 local terms energy: -164.810840 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -36.376 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -49.952 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: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -592.523420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.523420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.813915 (E_RNA) where: Base-Base interactions energy: -438.824 where: short stacking energy: -170.621 Base-Backbone interact. energy: -0.001 local terms energy: -154.265976 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -571.164417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.164417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.533936 (E_RNA) where: Base-Base interactions energy: -417.920 where: short stacking energy: -159.881 Base-Backbone interact. energy: -0.076 local terms energy: -153.537611 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -46.598 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -578.141543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.141543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.377075 (E_RNA) where: Base-Base interactions energy: -420.751 where: short stacking energy: -160.327 Base-Backbone interact. energy: 1.049 local terms energy: -158.859928 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -50.966 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -507.619628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.619628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.790970 (E_RNA) where: Base-Base interactions energy: -381.677 where: short stacking energy: -140.590 Base-Backbone interact. energy: 0.336 local terms energy: -128.450094 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -38.408 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -513.059024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.059024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.933401 (E_RNA) where: Base-Base interactions energy: -387.257 where: short stacking energy: -147.684 Base-Backbone interact. energy: -0.123 local terms energy: -126.553474 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -21.494 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -43.064 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -504.134418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.134418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.864487 (E_RNA) where: Base-Base interactions energy: -377.287 where: short stacking energy: -142.949 Base-Backbone interact. energy: -0.443 local terms energy: -131.134961 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -34.781 Dist. restrs. and SS energy: 4.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -459.413054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.413054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.385454 (E_RNA) where: Base-Base interactions energy: -341.998 where: short stacking energy: -121.349 Base-Backbone interact. energy: 3.925 local terms energy: -123.312876 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -27.724 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: 10, replica: 10 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -462.727069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.727069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.300960 (E_RNA) where: Base-Base interactions energy: -352.490 where: short stacking energy: -124.249 Base-Backbone interact. energy: 2.876 local terms energy: -118.269588 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -22.543 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -32.255 Dist. restrs. and SS energy: 4.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -605.897220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.897220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.239300 (E_RNA) where: Base-Base interactions energy: -450.696 where: short stacking energy: -175.661 Base-Backbone interact. energy: -0.010 local terms energy: -155.533703 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -50.881 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: 6 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -593.704994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.704994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.997961 (E_RNA) where: Base-Base interactions energy: -428.067 where: short stacking energy: -163.740 Base-Backbone interact. energy: -0.003 local terms energy: -165.927499 where: bonds (distance) C4'-P energy: -32.185 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -586.652156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.652156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.006034 (E_RNA) where: Base-Base interactions energy: -433.917 where: short stacking energy: -160.769 Base-Backbone interact. energy: -0.004 local terms energy: -153.085053 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -49.489 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -579.632052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.632052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.904114 (E_RNA) where: Base-Base interactions energy: -424.988 where: short stacking energy: -162.488 Base-Backbone interact. energy: -0.009 local terms energy: -154.907375 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -568.732147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.732147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.026197 (E_RNA) where: Base-Base interactions energy: -418.238 where: short stacking energy: -159.302 Base-Backbone interact. energy: -0.480 local terms energy: -150.307590 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -32.152 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -42.265 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: 9 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -531.714962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.714962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.474494 (E_RNA) where: Base-Base interactions energy: -388.932 where: short stacking energy: -147.417 Base-Backbone interact. energy: -0.012 local terms energy: -143.530407 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -42.293 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -490.537156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.537156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.723110 (E_RNA) where: Base-Base interactions energy: -368.743 where: short stacking energy: -146.938 Base-Backbone interact. energy: -0.019 local terms energy: -125.961763 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -17.500 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -34.716 Dist. restrs. and SS energy: 4.186 (S_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: 131 Temperature: 1.250000 Total energy: -505.610669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.610669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.327479 (E_RNA) where: Base-Base interactions energy: -360.569 where: short stacking energy: -136.574 Base-Backbone interact. energy: 1.707 local terms energy: -148.466418 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -40.485 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -459.995859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.995859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.665576 (E_RNA) where: Base-Base interactions energy: -349.131 where: short stacking energy: -125.402 Base-Backbone interact. energy: 9.134 local terms energy: -121.668108 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -28.353 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: 10, replica: 10 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -464.712749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.712749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.289380 (E_RNA) where: Base-Base interactions energy: -362.331 where: short stacking energy: -129.065 Base-Backbone interact. energy: -0.134 local terms energy: -108.386528 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -13.477 flat angles C4'-P-C4' energy: -24.591 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -30.735 Dist. restrs. and SS energy: 5.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -595.969313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.969313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.436341 (E_RNA) where: Base-Base interactions energy: -441.560 where: short stacking energy: -169.483 Base-Backbone interact. energy: -0.013 local terms energy: -154.882574 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -52.602 Dist. restrs. and SS energy: 0.467 (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: 5 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -596.518779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.518779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.773772 (E_RNA) where: Base-Base interactions energy: -430.308 where: short stacking energy: -165.112 Base-Backbone interact. energy: -0.125 local terms energy: -166.340815 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -32.616 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -51.445 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -591.231167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.231167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.589631 (E_RNA) where: Base-Base interactions energy: -431.471 where: short stacking energy: -164.863 Base-Backbone interact. energy: -0.006 local terms energy: -160.111888 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -49.996 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: 132 Temperature: 1.050000 Total energy: -579.578653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.578653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.904402 (E_RNA) where: Base-Base interactions energy: -425.173 where: short stacking energy: -160.023 Base-Backbone interact. energy: -0.000 local terms energy: -155.818251 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -549.655487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.655487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.790786 (E_RNA) where: Base-Base interactions energy: -406.192 where: short stacking energy: -154.035 Base-Backbone interact. energy: -0.375 local terms energy: -144.223376 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -42.124 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -548.999218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.999218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.366837 (E_RNA) where: Base-Base interactions energy: -411.845 where: short stacking energy: -158.531 Base-Backbone interact. energy: -0.095 local terms energy: -137.426557 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -42.809 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: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -517.847695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.847695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.384106 (E_RNA) where: Base-Base interactions energy: -381.133 where: short stacking energy: -147.583 Base-Backbone interact. energy: 0.048 local terms energy: -138.299072 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -35.985 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -506.666068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.666068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.063467 (E_RNA) where: Base-Base interactions energy: -385.593 where: short stacking energy: -145.391 Base-Backbone interact. energy: -0.555 local terms energy: -121.915604 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -22.013 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -36.726 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -452.351386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.351386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.986821 (E_RNA) where: Base-Base interactions energy: -345.393 where: short stacking energy: -123.192 Base-Backbone interact. energy: 0.862 local terms energy: -112.456107 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -32.398 Dist. restrs. and SS energy: 4.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -476.279941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.279941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.643422 (E_RNA) where: Base-Base interactions energy: -349.914 where: short stacking energy: -134.239 Base-Backbone interact. energy: 4.471 local terms energy: -133.200195 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -30.298 Dist. restrs. and SS energy: 2.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -599.025276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.025276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.052654 (E_RNA) where: Base-Base interactions energy: -430.214 where: short stacking energy: -166.597 Base-Backbone interact. energy: -0.124 local terms energy: -170.294336 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -51.825 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.580 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -588.460091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.460091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.763784 (E_RNA) where: Base-Base interactions energy: -427.733 where: short stacking energy: -169.775 Base-Backbone interact. energy: -0.006 local terms energy: -161.024961 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -33.930 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -589.207843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.207843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.529561 (E_RNA) where: Base-Base interactions energy: -429.932 where: short stacking energy: -170.053 Base-Backbone interact. energy: -0.017 local terms energy: -159.581403 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -51.209 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: 4, replica: 4 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -573.196175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.196175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.353246 (E_RNA) where: Base-Base interactions energy: -422.543 where: short stacking energy: -154.678 Base-Backbone interact. energy: -0.646 local terms energy: -150.164978 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -44.099 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -575.912607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.912607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.640013 (E_RNA) where: Base-Base interactions energy: -425.254 where: short stacking energy: -161.369 Base-Backbone interact. energy: -0.001 local terms energy: -152.961899 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -32.716 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -50.708 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.577 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -544.689837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.689837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.975546 (E_RNA) where: Base-Base interactions energy: -413.648 where: short stacking energy: -153.808 Base-Backbone interact. energy: -0.314 local terms energy: -131.013710 where: bonds (distance) C4'-P energy: -15.822 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -44.914 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: 3 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -513.715718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.715718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.089582 (E_RNA) where: Base-Base interactions energy: -378.656 where: short stacking energy: -139.985 Base-Backbone interact. energy: 1.079 local terms energy: -137.512168 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -36.777 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -515.364133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.364133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.918310 (E_RNA) where: Base-Base interactions energy: -382.397 where: short stacking energy: -143.426 Base-Backbone interact. energy: -0.464 local terms energy: -134.057222 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -37.199 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -472.843029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.843029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.269048 (E_RNA) where: Base-Base interactions energy: -370.962 where: short stacking energy: -138.786 Base-Backbone interact. energy: 0.058 local terms energy: -103.364650 where: bonds (distance) C4'-P energy: -12.215 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -7.594 tors. eta vs tors. theta energy: -36.103 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: 10, replica: 1 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -471.302437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.302437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.522796 (E_RNA) where: Base-Base interactions energy: -369.548 where: short stacking energy: -134.465 Base-Backbone interact. energy: 3.711 local terms energy: -107.686662 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -30.797 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -600.912868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.912868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.013230 (E_RNA) where: Base-Base interactions energy: -440.014 where: short stacking energy: -170.543 Base-Backbone interact. energy: 0.159 local terms energy: -161.157393 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -589.949971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.949971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.285054 (E_RNA) where: Base-Base interactions energy: -431.848 where: short stacking energy: -173.221 Base-Backbone interact. energy: -0.124 local terms energy: -159.535962 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.223 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -582.668802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.668802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.864346 (E_RNA) where: Base-Base interactions energy: -425.994 where: short stacking energy: -170.158 Base-Backbone interact. energy: -0.005 local terms energy: -156.865307 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -571.645215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.645215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.918303 (E_RNA) where: Base-Base interactions energy: -426.976 where: short stacking energy: -160.312 Base-Backbone interact. energy: -0.387 local terms energy: -144.555557 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -46.671 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -551.002722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.002722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.139479 (E_RNA) where: Base-Base interactions energy: -414.672 where: short stacking energy: -151.040 Base-Backbone interact. energy: -0.112 local terms energy: -136.355369 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -45.862 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: 8 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -570.946328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.946328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.193987 (E_RNA) where: Base-Base interactions energy: -421.963 where: short stacking energy: -161.760 Base-Backbone interact. energy: -0.002 local terms energy: -153.372134 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.143 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -521.636374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.636374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.693279 (E_RNA) where: Base-Base interactions energy: -385.747 where: short stacking energy: -140.406 Base-Backbone interact. energy: -0.409 local terms energy: -136.537171 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -37.689 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -510.084385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.084385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.847349 (E_RNA) where: Base-Base interactions energy: -389.206 where: short stacking energy: -148.895 Base-Backbone interact. energy: 4.421 local terms energy: -128.062016 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -37.787 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -476.761503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.761503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.238421 (E_RNA) where: Base-Base interactions energy: -364.173 where: short stacking energy: -134.416 Base-Backbone interact. energy: 4.131 local terms energy: -119.196243 where: bonds (distance) C4'-P energy: -14.200 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -29.331 Dist. restrs. and SS energy: 2.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -483.641652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.641652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.759314 (E_RNA) where: Base-Base interactions energy: -358.544 where: short stacking energy: -136.671 Base-Backbone interact. energy: -0.002 local terms energy: -127.625591 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -38.199 Dist. restrs. and SS energy: 2.118 (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: 2 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -604.201907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.201907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.501116 (E_RNA) where: Base-Base interactions energy: -444.082 where: short stacking energy: -172.678 Base-Backbone interact. energy: -0.001 local terms energy: -160.417396 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -590.865362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.865362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.191425 (E_RNA) where: Base-Base interactions energy: -434.481 where: short stacking energy: -171.187 Base-Backbone interact. energy: -0.010 local terms energy: -156.700851 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -48.836 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: 6 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -588.094297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.094297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.880476 (E_RNA) where: Base-Base interactions energy: -420.980 where: short stacking energy: -160.570 Base-Backbone interact. energy: -0.000 local terms energy: -169.617966 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -28.308 tors. eta vs tors. theta energy: -52.167 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.717 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -567.174707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.174707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.505748 (E_RNA) where: Base-Base interactions energy: -425.711 where: short stacking energy: -161.257 Base-Backbone interact. energy: -0.568 local terms energy: -141.227365 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -45.764 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: 9 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -555.133903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.133903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.430533 (E_RNA) where: Base-Base interactions energy: -418.235 where: short stacking energy: -156.460 Base-Backbone interact. energy: -0.480 local terms energy: -136.715329 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -42.722 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -580.857697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.857697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.389998 (E_RNA) where: Base-Base interactions energy: -429.776 where: short stacking energy: -164.703 Base-Backbone interact. energy: 1.802 local terms energy: -153.415781 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -49.655 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: 7 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -502.985047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.985047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.561247 (E_RNA) where: Base-Base interactions energy: -369.782 where: short stacking energy: -132.241 Base-Backbone interact. energy: -0.105 local terms energy: -134.674689 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -37.471 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -504.244201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.244201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.472541 (E_RNA) where: Base-Base interactions energy: -371.781 where: short stacking energy: -131.079 Base-Backbone interact. energy: 1.794 local terms energy: -135.486098 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -31.690 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: 135 Temperature: 1.300000 Total energy: -500.081226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.081226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.140598 (E_RNA) where: Base-Base interactions energy: -380.744 where: short stacking energy: -141.724 Base-Backbone interact. energy: -0.352 local terms energy: -120.044788 where: bonds (distance) C4'-P energy: -14.926 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -36.375 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -473.805438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.805438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.873603 (E_RNA) where: Base-Base interactions energy: -349.331 where: short stacking energy: -130.496 Base-Backbone interact. energy: 2.560 local terms energy: -130.102315 where: bonds (distance) C4'-P energy: -15.339 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -36.697 Dist. restrs. and SS energy: 3.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -592.295960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.295960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.712401 (E_RNA) where: Base-Base interactions energy: -436.398 where: short stacking energy: -169.331 Base-Backbone interact. energy: -0.002 local terms energy: -156.312258 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -52.071 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -591.944986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.944986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.674845 (E_RNA) where: Base-Base interactions energy: -428.483 where: short stacking energy: -168.083 Base-Backbone interact. energy: -0.406 local terms energy: -163.971049 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -52.224 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -571.394378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.394378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.717376 (E_RNA) where: Base-Base interactions energy: -425.039 where: short stacking energy: -161.172 Base-Backbone interact. energy: -0.073 local terms energy: -146.605269 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -44.827 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: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -585.816630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.816630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.167674 (E_RNA) where: Base-Base interactions energy: -431.351 where: short stacking energy: -166.206 Base-Backbone interact. energy: -0.002 local terms energy: -154.814191 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -49.583 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: 8 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -580.390464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.390464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.020382 (E_RNA) where: Base-Base interactions energy: -424.404 where: short stacking energy: -165.718 Base-Backbone interact. energy: -0.001 local terms energy: -156.675087 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -553.015217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.015217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.225203 (E_RNA) where: Base-Base interactions energy: -410.294 where: short stacking energy: -151.996 Base-Backbone interact. energy: 0.261 local terms energy: -143.192255 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -47.021 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -502.964213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.964213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.009776 (E_RNA) where: Base-Base interactions energy: -378.526 where: short stacking energy: -142.203 Base-Backbone interact. energy: -0.799 local terms energy: -126.685141 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -29.917 Dist. restrs. and SS energy: 3.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -518.258580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.258580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.924498 (E_RNA) where: Base-Base interactions energy: -395.378 where: short stacking energy: -151.573 Base-Backbone interact. energy: -0.294 local terms energy: -124.252598 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -35.721 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: 9, replica: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -493.428639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.428639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.779876 (E_RNA) where: Base-Base interactions energy: -368.258 where: short stacking energy: -139.682 Base-Backbone interact. energy: 0.014 local terms energy: -128.535445 where: bonds (distance) C4'-P energy: -14.443 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -38.860 Dist. restrs. and SS energy: 3.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -500.592616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.592616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.643298 (E_RNA) where: Base-Base interactions energy: -369.284 where: short stacking energy: -131.337 Base-Backbone interact. energy: -0.521 local terms energy: -132.837812 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -37.718 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -602.300796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.300796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.367231 (E_RNA) where: Base-Base interactions energy: -441.600 where: short stacking energy: -170.684 Base-Backbone interact. energy: -0.280 local terms energy: -160.487559 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -51.384 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -567.324195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.324195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.477627 (E_RNA) where: Base-Base interactions energy: -419.418 where: short stacking energy: -156.953 Base-Backbone interact. energy: -0.190 local terms energy: -147.869403 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -42.766 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -593.230421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.230421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.644733 (E_RNA) where: Base-Base interactions energy: -427.286 where: short stacking energy: -164.478 Base-Backbone interact. energy: -0.001 local terms energy: -166.358529 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -51.194 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -579.934330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.934330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.071151 (E_RNA) where: Base-Base interactions energy: -423.276 where: short stacking energy: -163.543 Base-Backbone interact. energy: -0.000 local terms energy: -157.127211 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -595.176444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.176444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.542310 (E_RNA) where: Base-Base interactions energy: -432.437 where: short stacking energy: -166.395 Base-Backbone interact. energy: -0.008 local terms energy: -163.096924 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -50.496 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: 6, replica: 9 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -544.762060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.762060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.558575 (E_RNA) where: Base-Base interactions energy: -413.421 where: short stacking energy: -154.021 Base-Backbone interact. energy: -0.415 local terms energy: -131.722614 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -46.175 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: 7, replica: 1 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -485.455334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.455334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.071928 (E_RNA) where: Base-Base interactions energy: -359.768 where: short stacking energy: -132.845 Base-Backbone interact. energy: -0.580 local terms energy: -126.723944 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -29.106 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -507.711789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.711789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.517329 (E_RNA) where: Base-Base interactions energy: -374.063 where: short stacking energy: -141.142 Base-Backbone interact. energy: -0.095 local terms energy: -134.358946 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -41.958 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -497.426833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.426833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.872694 (E_RNA) where: Base-Base interactions energy: -360.655 where: short stacking energy: -133.731 Base-Backbone interact. energy: -0.693 local terms energy: -137.525180 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -40.285 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: 10, replica: 3 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -468.424816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.424816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.330361 (E_RNA) where: Base-Base interactions energy: -344.811 where: short stacking energy: -133.807 Base-Backbone interact. energy: -0.218 local terms energy: -126.301271 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -35.579 Dist. restrs. and SS energy: 2.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -598.890184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.890184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.013203 (E_RNA) where: Base-Base interactions energy: -432.688 where: short stacking energy: -166.458 Base-Backbone interact. energy: -0.159 local terms energy: -166.165707 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -48.363 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: 4 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -572.208713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.208713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.799068 (E_RNA) where: Base-Base interactions energy: -422.167 where: short stacking energy: -152.327 Base-Backbone interact. energy: -0.060 local terms energy: -150.571923 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -43.207 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: 8 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -592.239668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.239668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.440914 (E_RNA) where: Base-Base interactions energy: -439.634 where: short stacking energy: -168.070 Base-Backbone interact. energy: -0.000 local terms energy: -153.304342 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -47.953 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -578.333696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.333696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.730043 (E_RNA) where: Base-Base interactions energy: -427.117 where: short stacking energy: -160.046 Base-Backbone interact. energy: -0.293 local terms energy: -151.319955 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -50.683 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -579.477972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.477972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.672048 (E_RNA) where: Base-Base interactions energy: -422.522 where: short stacking energy: -155.630 Base-Backbone interact. energy: -0.161 local terms energy: -156.988579 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -51.738 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: 9 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -548.166725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.166725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.581819 (E_RNA) where: Base-Base interactions energy: -407.287 where: short stacking energy: -156.614 Base-Backbone interact. energy: -0.250 local terms energy: -141.154113 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -43.930 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -509.682187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.682187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.599454 (E_RNA) where: Base-Base interactions energy: -377.327 where: short stacking energy: -143.471 Base-Backbone interact. energy: 0.508 local terms energy: -133.780140 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -36.470 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: 1 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -485.634298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.634298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.819605 (E_RNA) where: Base-Base interactions energy: -356.885 where: short stacking energy: -129.279 Base-Backbone interact. energy: 6.480 local terms energy: -138.414797 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -31.759 Dist. restrs. and SS energy: 3.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -485.831888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.831888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.618787 (E_RNA) where: Base-Base interactions energy: -363.784 where: short stacking energy: -136.684 Base-Backbone interact. energy: -0.104 local terms energy: -123.731308 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -7.355 tors. eta vs tors. theta energy: -40.592 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: 10, replica: 3 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -473.351682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.351682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.314455 (E_RNA) where: Base-Base interactions energy: -355.207 where: short stacking energy: -123.076 Base-Backbone interact. energy: -0.751 local terms energy: -122.355678 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -35.580 Dist. restrs. and SS energy: 4.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -593.448248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.448248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.575052 (E_RNA) where: Base-Base interactions energy: -431.324 where: short stacking energy: -166.285 Base-Backbone interact. energy: -0.001 local terms energy: -162.250041 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -27.907 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -595.336930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.336930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.520004 (E_RNA) where: Base-Base interactions energy: -433.465 where: short stacking energy: -173.576 Base-Backbone interact. energy: -0.000 local terms energy: -162.054306 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -568.890299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.890299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.329949 (E_RNA) where: Base-Base interactions energy: -421.722 where: short stacking energy: -155.945 Base-Backbone interact. energy: -0.077 local terms energy: -147.530790 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -42.651 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -589.666879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.666879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.077789 (E_RNA) where: Base-Base interactions energy: -434.903 where: short stacking energy: -163.106 Base-Backbone interact. energy: -0.264 local terms energy: -154.910060 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -49.263 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: 2 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -582.114725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.114725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.455309 (E_RNA) where: Base-Base interactions energy: -430.755 where: short stacking energy: -170.467 Base-Backbone interact. energy: -0.290 local terms energy: -151.409949 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -50.177 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: 6, replica: 9 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -544.235667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.235667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.086195 (E_RNA) where: Base-Base interactions energy: -403.736 where: short stacking energy: -151.038 Base-Backbone interact. energy: -0.273 local terms energy: -141.076853 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -42.082 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: 7, replica: 7 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -513.110383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.110383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.888187 (E_RNA) where: Base-Base interactions energy: -370.683 where: short stacking energy: -139.925 Base-Backbone interact. energy: 1.807 local terms energy: -146.011553 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -38.860 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -484.648790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.648790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.632691 (E_RNA) where: Base-Base interactions energy: -365.215 where: short stacking energy: -135.857 Base-Backbone interact. energy: 0.719 local terms energy: -122.136223 where: bonds (distance) C4'-P energy: -17.253 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -29.369 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: 10 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -494.380983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.380983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.908505 (E_RNA) where: Base-Base interactions energy: -361.598 where: short stacking energy: -127.246 Base-Backbone interact. energy: 0.361 local terms energy: -134.671942 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -36.022 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: 10, replica: 3 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -486.522844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.522844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.806345 (E_RNA) where: Base-Base interactions energy: -372.165 where: short stacking energy: -138.144 Base-Backbone interact. energy: 1.515 local terms energy: -117.156192 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -17.369 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -35.043 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: 1, replica: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -599.749567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.749567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.844644 (E_RNA) where: Base-Base interactions energy: -436.856 where: short stacking energy: -169.738 Base-Backbone interact. energy: -0.006 local terms energy: -162.983181 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -50.874 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -597.489368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.489368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.660902 (E_RNA) where: Base-Base interactions energy: -432.040 where: short stacking energy: -170.438 Base-Backbone interact. energy: -0.002 local terms energy: -166.239898 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -33.301 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -596.512213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.512213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.658594 (E_RNA) where: Base-Base interactions energy: -436.931 where: short stacking energy: -169.460 Base-Backbone interact. energy: -0.003 local terms energy: -159.854323 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -561.838615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.838615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.255759 (E_RNA) where: Base-Base interactions energy: -421.339 where: short stacking energy: -159.759 Base-Backbone interact. energy: -0.145 local terms energy: -140.771434 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -553.271206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.271206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.510933 (E_RNA) where: Base-Base interactions energy: -422.651 where: short stacking energy: -160.896 Base-Backbone interact. energy: -0.012 local terms energy: -130.847960 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -43.503 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -574.471697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.471697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.240037 (E_RNA) where: Base-Base interactions energy: -428.025 where: short stacking energy: -167.136 Base-Backbone interact. energy: -0.004 local terms energy: -147.210763 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -48.987 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: 7 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -508.564130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.564130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.140382 (E_RNA) where: Base-Base interactions energy: -389.887 where: short stacking energy: -139.117 Base-Backbone interact. energy: 1.634 local terms energy: -120.887918 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -9.107 tors. eta vs tors. theta energy: -37.657 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -490.305803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.305803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.114893 (E_RNA) where: Base-Base interactions energy: -367.562 where: short stacking energy: -138.687 Base-Backbone interact. energy: 2.383 local terms energy: -127.935873 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -32.794 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: 9, replica: 3 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -492.581439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.581439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.428406 (E_RNA) where: Base-Base interactions energy: -375.119 where: short stacking energy: -137.912 Base-Backbone interact. energy: -0.549 local terms energy: -118.760884 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -21.229 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -37.006 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -489.184900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.184900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.941707 (E_RNA) where: Base-Base interactions energy: -365.284 where: short stacking energy: -131.895 Base-Backbone interact. energy: 0.971 local terms energy: -125.629266 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -39.094 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -598.843001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.843001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.008747 (E_RNA) where: Base-Base interactions energy: -442.397 where: short stacking energy: -167.820 Base-Backbone interact. energy: -0.045 local terms energy: -156.567034 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -48.840 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: 8 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -612.248105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.248105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.588491 (E_RNA) where: Base-Base interactions energy: -441.716 where: short stacking energy: -169.571 Base-Backbone interact. energy: -0.280 local terms energy: -170.592960 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -32.793 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -48.709 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: 6 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -593.287015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.287015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.532526 (E_RNA) where: Base-Base interactions energy: -431.250 where: short stacking energy: -164.679 Base-Backbone interact. energy: -0.004 local terms energy: -162.614451 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -49.132 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -569.358323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.358323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.544969 (E_RNA) where: Base-Base interactions energy: -417.896 where: short stacking energy: -159.884 Base-Backbone interact. energy: -0.229 local terms energy: -151.419306 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -47.238 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -558.941800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.941800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.560885 (E_RNA) where: Base-Base interactions energy: -413.389 where: short stacking energy: -162.105 Base-Backbone interact. energy: -0.347 local terms energy: -145.825158 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -44.748 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: 141 Temperature: 1.150000 Total energy: -570.005597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.005597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.167364 (E_RNA) where: Base-Base interactions energy: -413.576 where: short stacking energy: -149.946 Base-Backbone interact. energy: -0.002 local terms energy: -156.588920 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -46.792 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: 7, replica: 7 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -507.069553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.069553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.343961 (E_RNA) where: Base-Base interactions energy: -382.539 where: short stacking energy: -140.500 Base-Backbone interact. energy: -0.442 local terms energy: -125.363730 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -38.980 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: 8, replica: 3 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -516.318220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.318220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.723020 (E_RNA) where: Base-Base interactions energy: -379.669 where: short stacking energy: -146.184 Base-Backbone interact. energy: 3.883 local terms energy: -141.937057 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -40.004 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -466.533539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.533539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.544725 (E_RNA) where: Base-Base interactions energy: -352.368 where: short stacking energy: -129.130 Base-Backbone interact. energy: -0.252 local terms energy: -114.924156 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -27.933 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: 10, replica: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -497.800786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.800786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.149173 (E_RNA) where: Base-Base interactions energy: -365.906 where: short stacking energy: -137.021 Base-Backbone interact. energy: -0.262 local terms energy: -134.981079 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -37.990 Dist. restrs. and SS energy: 3.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -610.987907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.987907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.353140 (E_RNA) where: Base-Base interactions energy: -443.074 where: short stacking energy: -169.546 Base-Backbone interact. energy: -0.000 local terms energy: -168.279073 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -27.724 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -596.576152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.576152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.739234 (E_RNA) where: Base-Base interactions energy: -433.779 where: short stacking energy: -166.746 Base-Backbone interact. energy: -0.043 local terms energy: -162.916950 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -52.936 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: 4 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -575.755637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.755637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.302073 (E_RNA) where: Base-Base interactions energy: -418.101 where: short stacking energy: -158.014 Base-Backbone interact. energy: -0.008 local terms energy: -158.192174 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -47.892 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -579.097684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.097684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.229534 (E_RNA) where: Base-Base interactions energy: -422.601 where: short stacking energy: -163.362 Base-Backbone interact. energy: -0.043 local terms energy: -156.865359 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -33.295 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -47.217 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -576.841212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.841212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.065261 (E_RNA) where: Base-Base interactions energy: -424.545 where: short stacking energy: -158.507 Base-Backbone interact. energy: -0.061 local terms energy: -152.459451 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -51.615 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: 9 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -538.542444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.542444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.942793 (E_RNA) where: Base-Base interactions energy: -408.130 where: short stacking energy: -148.737 Base-Backbone interact. energy: -0.613 local terms energy: -130.199996 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -45.850 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -517.616666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.616666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.333426 (E_RNA) where: Base-Base interactions energy: -380.208 where: short stacking energy: -137.982 Base-Backbone interact. energy: -0.538 local terms energy: -138.587061 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -38.309 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -510.297107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.297107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.492933 (E_RNA) where: Base-Base interactions energy: -379.669 where: short stacking energy: -142.645 Base-Backbone interact. energy: 1.919 local terms energy: -134.742484 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -39.043 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -476.130173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.130173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.447528 (E_RNA) where: Base-Base interactions energy: -356.621 where: short stacking energy: -131.509 Base-Backbone interact. energy: 2.575 local terms energy: -125.400770 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -31.814 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -32.987 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: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -519.844077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.844077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.152967 (E_RNA) where: Base-Base interactions energy: -386.182 where: short stacking energy: -144.668 Base-Backbone interact. energy: 0.458 local terms energy: -134.429182 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -40.219 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -600.711719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.711719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.182863 (E_RNA) where: Base-Base interactions energy: -434.286 where: short stacking energy: -169.555 Base-Backbone interact. energy: -0.001 local terms energy: -166.895325 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -35.249 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -48.888 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: 2, replica: 4 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -579.879926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.879926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.947980 (E_RNA) where: Base-Base interactions energy: -435.190 where: short stacking energy: -164.070 Base-Backbone interact. energy: -0.337 local terms energy: -144.421103 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -47.874 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: 3, replica: 5 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -589.076936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.076936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.319462 (E_RNA) where: Base-Base interactions energy: -428.166 where: short stacking energy: -164.855 Base-Backbone interact. energy: -0.001 local terms energy: -161.152564 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -49.161 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: 2 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -592.454262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.454262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.946011 (E_RNA) where: Base-Base interactions energy: -442.860 where: short stacking energy: -169.804 Base-Backbone interact. energy: -0.000 local terms energy: -150.085297 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -51.295 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: 5, replica: 6 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -574.883751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.883751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.130221 (E_RNA) where: Base-Base interactions energy: -433.160 where: short stacking energy: -170.750 Base-Backbone interact. energy: -0.004 local terms energy: -141.965310 where: bonds (distance) C4'-P energy: -13.468 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -49.422 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: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -544.177010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.177010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.728719 (E_RNA) where: Base-Base interactions energy: -399.329 where: short stacking energy: -151.208 Base-Backbone interact. energy: -0.003 local terms energy: -145.396483 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -45.046 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: 7, replica: 3 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -518.388229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.388229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.148934 (E_RNA) where: Base-Base interactions energy: -381.596 where: short stacking energy: -144.605 Base-Backbone interact. energy: -1.598 local terms energy: -135.954483 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -37.273 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -500.141033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.141033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.288591 (E_RNA) where: Base-Base interactions energy: -361.669 where: short stacking energy: -142.933 Base-Backbone interact. energy: 0.170 local terms energy: -140.790151 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -38.151 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -476.097612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.097612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.713308 (E_RNA) where: Base-Base interactions energy: -358.201 where: short stacking energy: -133.927 Base-Backbone interact. energy: 2.052 local terms energy: -121.563821 where: bonds (distance) C4'-P energy: -13.395 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -32.163 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -495.078904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.078904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.669057 (E_RNA) where: Base-Base interactions energy: -369.207 where: short stacking energy: -134.903 Base-Backbone interact. energy: 1.225 local terms energy: -127.686836 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -41.931 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -604.247773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.247773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.494382 (E_RNA) where: Base-Base interactions energy: -440.910 where: short stacking energy: -168.599 Base-Backbone interact. energy: -0.156 local terms energy: -163.428619 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -50.703 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: 4 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -583.274570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.274570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.654110 (E_RNA) where: Base-Base interactions energy: -429.952 where: short stacking energy: -162.049 Base-Backbone interact. energy: -0.014 local terms energy: -153.688510 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -46.852 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -590.476929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.476929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.657234 (E_RNA) where: Base-Base interactions energy: -429.772 where: short stacking energy: -168.403 Base-Backbone interact. energy: -0.335 local terms energy: -163.892919 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -50.870 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.343 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -578.535865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.535865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.882975 (E_RNA) where: Base-Base interactions energy: -426.548 where: short stacking energy: -167.178 Base-Backbone interact. energy: -0.003 local terms energy: -152.331964 where: bonds (distance) C4'-P energy: -30.629 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -47.513 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -579.412142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.412142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.825109 (E_RNA) where: Base-Base interactions energy: -435.661 where: short stacking energy: -167.994 Base-Backbone interact. energy: -0.016 local terms energy: -144.867078 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -542.484519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.484519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.114141 (E_RNA) where: Base-Base interactions energy: -408.440 where: short stacking energy: -148.943 Base-Backbone interact. energy: -0.577 local terms energy: -134.097073 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -44.866 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -516.133192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.133192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.389869 (E_RNA) where: Base-Base interactions energy: -385.695 where: short stacking energy: -145.912 Base-Backbone interact. energy: 1.837 local terms energy: -133.531939 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -38.809 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -498.471511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.471511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.228710 (E_RNA) where: Base-Base interactions energy: -375.111 where: short stacking energy: -141.671 Base-Backbone interact. energy: 2.874 local terms energy: -126.992216 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -35.883 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -514.475252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.475252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.881714 (E_RNA) where: Base-Base interactions energy: -382.620 where: short stacking energy: -128.476 Base-Backbone interact. energy: 1.788 local terms energy: -134.049935 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -40.751 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: 10, replica: 1 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -475.313445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.313445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.575699 (E_RNA) where: Base-Base interactions energy: -355.684 where: short stacking energy: -136.476 Base-Backbone interact. energy: 1.010 local terms energy: -125.747088 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -22.721 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -34.522 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.846 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -610.354223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.354223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.723617 (E_RNA) where: Base-Base interactions energy: -441.702 where: short stacking energy: -171.621 Base-Backbone interact. energy: 0.431 local terms energy: -169.452256 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -50.806 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: 2 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -595.760661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.760661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.896130 (E_RNA) where: Base-Base interactions energy: -434.149 where: short stacking energy: -163.356 Base-Backbone interact. energy: -0.000 local terms energy: -162.035687 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -573.628506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.628506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.329613 (E_RNA) where: Base-Base interactions energy: -429.016 where: short stacking energy: -164.817 Base-Backbone interact. energy: -0.157 local terms energy: -145.156169 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -44.841 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -584.013984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.013984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.322523 (E_RNA) where: Base-Base interactions energy: -424.319 where: short stacking energy: -160.819 Base-Backbone interact. energy: -0.002 local terms energy: -160.002004 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -562.060347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.060347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.462594 (E_RNA) where: Base-Base interactions energy: -417.818 where: short stacking energy: -157.092 Base-Backbone interact. energy: -0.157 local terms energy: -144.487674 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -49.634 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: 9 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -543.210817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.210817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.288834 (E_RNA) where: Base-Base interactions energy: -410.614 where: short stacking energy: -155.309 Base-Backbone interact. energy: -0.039 local terms energy: -132.635815 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -46.111 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: 7, replica: 3 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -516.086112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.086112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.834041 (E_RNA) where: Base-Base interactions energy: -377.645 where: short stacking energy: -138.801 Base-Backbone interact. energy: 1.804 local terms energy: -140.992506 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -35.206 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -528.785939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.785939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.258133 (E_RNA) where: Base-Base interactions energy: -389.940 where: short stacking energy: -137.833 Base-Backbone interact. energy: 0.707 local terms energy: -140.025672 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -42.067 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -479.357413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.357413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.738518 (E_RNA) where: Base-Base interactions energy: -366.808 where: short stacking energy: -132.873 Base-Backbone interact. energy: 0.269 local terms energy: -115.199592 where: bonds (distance) C4'-P energy: -13.401 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -37.375 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -482.352912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.352912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.012592 (E_RNA) where: Base-Base interactions energy: -366.618 where: short stacking energy: -134.271 Base-Backbone interact. energy: -1.048 local terms energy: -115.674064 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -36.824 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -607.108611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.108611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.371535 (E_RNA) where: Base-Base interactions energy: -437.458 where: short stacking energy: -169.952 Base-Backbone interact. energy: -0.000 local terms energy: -169.913003 where: bonds (distance) C4'-P energy: -30.856 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -597.532561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.532561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.997738 (E_RNA) where: Base-Base interactions energy: -428.062 where: short stacking energy: -160.630 Base-Backbone interact. energy: -0.123 local terms energy: -169.812731 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -51.343 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: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -590.964165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.964165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.154456 (E_RNA) where: Base-Base interactions energy: -436.597 where: short stacking energy: -169.436 Base-Backbone interact. energy: -0.241 local terms energy: -155.076513 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -51.011 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -563.044715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.044715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.811219 (E_RNA) where: Base-Base interactions energy: -414.216 where: short stacking energy: -154.282 Base-Backbone interact. energy: -0.084 local terms energy: -149.511448 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -555.264240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.264240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.746867 (E_RNA) where: Base-Base interactions energy: -418.566 where: short stacking energy: -162.479 Base-Backbone interact. energy: -0.129 local terms energy: -137.051295 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -551.702626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.702626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.813849 (E_RNA) where: Base-Base interactions energy: -410.163 where: short stacking energy: -158.800 Base-Backbone interact. energy: -0.044 local terms energy: -141.606845 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -49.798 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: 7, replica: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -535.530875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.530875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.388860 (E_RNA) where: Base-Base interactions energy: -390.593 where: short stacking energy: -144.276 Base-Backbone interact. energy: -0.142 local terms energy: -145.653438 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -41.116 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -509.983022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.983022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.813874 (E_RNA) where: Base-Base interactions energy: -367.408 where: short stacking energy: -135.013 Base-Backbone interact. energy: 2.793 local terms energy: -148.198875 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -34.813 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: 9, replica: 1 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -482.822932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.822932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.200563 (E_RNA) where: Base-Base interactions energy: -360.009 where: short stacking energy: -138.785 Base-Backbone interact. energy: -0.070 local terms energy: -126.120683 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -35.127 Dist. restrs. and SS energy: 3.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -469.904764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.904764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.720335 (E_RNA) where: Base-Base interactions energy: -356.836 where: short stacking energy: -126.121 Base-Backbone interact. energy: 2.363 local terms energy: -116.247586 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -17.032 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -32.274 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: 1, replica: 2 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -609.195134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.195134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.269368 (E_RNA) where: Base-Base interactions energy: -442.157 where: short stacking energy: -172.356 Base-Backbone interact. energy: -0.001 local terms energy: -167.111190 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -28.748 tors. eta vs tors. theta energy: -50.885 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: 6 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -598.711762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.711762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.078586 (E_RNA) where: Base-Base interactions energy: -443.851 where: short stacking energy: -169.149 Base-Backbone interact. energy: -0.004 local terms energy: -155.224252 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -48.226 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: 8 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -589.484782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.484782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.081076 (E_RNA) where: Base-Base interactions energy: -425.948 where: short stacking energy: -163.585 Base-Backbone interact. energy: -0.003 local terms energy: -164.130515 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: -48.750 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: 4, replica: 9 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -568.315649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.315649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.547384 (E_RNA) where: Base-Base interactions energy: -425.380 where: short stacking energy: -165.066 Base-Backbone interact. energy: 0.347 local terms energy: -143.513980 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -48.243 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: 5, replica: 4 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -569.689660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.689660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.064536 (E_RNA) where: Base-Base interactions energy: -419.789 where: short stacking energy: -159.286 Base-Backbone interact. energy: -0.159 local terms energy: -150.116962 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -46.917 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: 147 Temperature: 1.150000 Total energy: -569.979458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.979458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.264230 (E_RNA) where: Base-Base interactions energy: -414.411 where: short stacking energy: -157.542 Base-Backbone interact. energy: -0.002 local terms energy: -155.850865 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -27.713 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -528.916541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.916541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.404956 (E_RNA) where: Base-Base interactions energy: -397.673 where: short stacking energy: -150.447 Base-Backbone interact. energy: 0.046 local terms energy: -131.777773 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -40.055 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: 8, replica: 3 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -502.355845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.355845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.417258 (E_RNA) where: Base-Base interactions energy: -384.904 where: short stacking energy: -144.586 Base-Backbone interact. energy: -0.029 local terms energy: -119.484039 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -35.799 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -485.662393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.662393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.801151 (E_RNA) where: Base-Base interactions energy: -361.639 where: short stacking energy: -139.021 Base-Backbone interact. energy: 0.071 local terms energy: -126.907724 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -19.237 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -38.010 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -467.509556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.509556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.899330 (E_RNA) where: Base-Base interactions energy: -364.340 where: short stacking energy: -130.793 Base-Backbone interact. energy: 0.861 local terms energy: -106.419919 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -16.746 flat angles C4'-P-C4' energy: -19.149 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -35.746 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -596.516172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.516172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.693952 (E_RNA) where: Base-Base interactions energy: -433.367 where: short stacking energy: -170.678 Base-Backbone interact. energy: -0.006 local terms energy: -163.320773 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -51.504 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -605.675967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.675967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.328539 (E_RNA) where: Base-Base interactions energy: -445.012 where: short stacking energy: -173.929 Base-Backbone interact. energy: -0.242 local terms energy: -161.075008 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -35.742 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -50.584 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: 3, replica: 9 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -569.896467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.896467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.335267 (E_RNA) where: Base-Base interactions energy: -416.353 where: short stacking energy: -160.317 Base-Backbone interact. energy: -0.025 local terms energy: -153.957185 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -48.485 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -589.769519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.769519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.087918 (E_RNA) where: Base-Base interactions energy: -429.502 where: short stacking energy: -162.423 Base-Backbone interact. energy: -0.000 local terms energy: -160.585910 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -34.738 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -575.064141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.064141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.243194 (E_RNA) where: Base-Base interactions energy: -423.495 where: short stacking energy: -161.648 Base-Backbone interact. energy: -0.001 local terms energy: -151.747113 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -50.007 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: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -562.156857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.156857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.398364 (E_RNA) where: Base-Base interactions energy: -417.146 where: short stacking energy: -151.572 Base-Backbone interact. energy: -0.019 local terms energy: -146.131825 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -46.464 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -532.878319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.878319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.302148 (E_RNA) where: Base-Base interactions energy: -392.651 where: short stacking energy: -149.403 Base-Backbone interact. energy: -0.180 local terms energy: -140.471070 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -38.333 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: 8, replica: 3 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -499.436027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.436027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.918290 (E_RNA) where: Base-Base interactions energy: -368.308 where: short stacking energy: -138.492 Base-Backbone interact. energy: -0.455 local terms energy: -133.154834 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -37.136 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -494.577271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.577271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.738263 (E_RNA) where: Base-Base interactions energy: -362.268 where: short stacking energy: -137.614 Base-Backbone interact. energy: -1.101 local terms energy: -133.369362 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -15.363 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -40.660 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -486.127684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.127684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.497007 (E_RNA) where: Base-Base interactions energy: -367.292 where: short stacking energy: -136.886 Base-Backbone interact. energy: 1.587 local terms energy: -123.792753 where: bonds (distance) C4'-P energy: -13.995 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -36.721 Dist. restrs. and SS energy: 3.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -605.305641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.305641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.543419 (E_RNA) where: Base-Base interactions energy: -443.759 where: short stacking energy: -173.083 Base-Backbone interact. energy: -0.000 local terms energy: -161.784168 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -48.151 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: 2 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -596.140966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.140966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.341252 (E_RNA) where: Base-Base interactions energy: -436.347 where: short stacking energy: -164.744 Base-Backbone interact. energy: -0.012 local terms energy: -159.981759 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -35.299 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -581.459659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.459659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.575171 (E_RNA) where: Base-Base interactions energy: -428.382 where: short stacking energy: -163.355 Base-Backbone interact. energy: -0.082 local terms energy: -153.111070 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -48.285 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: 4, replica: 5 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -576.975678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.975678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.184520 (E_RNA) where: Base-Base interactions energy: -431.102 where: short stacking energy: -165.107 Base-Backbone interact. energy: -0.009 local terms energy: -146.073611 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -48.614 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: 8 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -584.888085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.888085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.410019 (E_RNA) where: Base-Base interactions energy: -429.962 where: short stacking energy: -165.566 Base-Backbone interact. energy: -0.041 local terms energy: -155.407156 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -50.665 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: 4 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -564.789247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.789247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.748564 (E_RNA) where: Base-Base interactions energy: -417.231 where: short stacking energy: -162.801 Base-Backbone interact. energy: -0.000 local terms energy: -148.517549 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -17.722 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -535.008031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.008031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.489806 (E_RNA) where: Base-Base interactions energy: -395.561 where: short stacking energy: -149.535 Base-Backbone interact. energy: -0.005 local terms energy: -139.924299 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -42.355 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: 1 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -514.483875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.483875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.276458 (E_RNA) where: Base-Base interactions energy: -387.501 where: short stacking energy: -144.192 Base-Backbone interact. energy: 2.410 local terms energy: -132.822502 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -37.639 Dist. restrs. and SS energy: 2.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -489.556721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.556721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.943514 (E_RNA) where: Base-Base interactions energy: -363.220 where: short stacking energy: -141.087 Base-Backbone interact. energy: -0.889 local terms energy: -128.833920 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -21.847 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -40.061 Dist. restrs. and SS energy: 3.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -475.148809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.148809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.088575 (E_RNA) where: Base-Base interactions energy: -357.134 where: short stacking energy: -118.694 Base-Backbone interact. energy: -0.883 local terms energy: -122.070621 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -38.254 Dist. restrs. and SS energy: 4.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -609.636070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.636070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.933080 (E_RNA) where: Base-Base interactions energy: -445.573 where: short stacking energy: -175.513 Base-Backbone interact. energy: -0.238 local terms energy: -164.121578 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -50.795 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: 6 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -590.214230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.214230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.406786 (E_RNA) where: Base-Base interactions energy: -430.930 where: short stacking energy: -167.247 Base-Backbone interact. energy: -0.001 local terms energy: -159.475248 where: bonds (distance) C4'-P energy: -30.136 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -47.732 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -590.355005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.355005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.568376 (E_RNA) where: Base-Base interactions energy: -426.044 where: short stacking energy: -165.136 Base-Backbone interact. energy: -0.001 local terms energy: -164.523261 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -583.413634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.413634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.683400 (E_RNA) where: Base-Base interactions energy: -420.319 where: short stacking energy: -158.252 Base-Backbone interact. energy: 0.567 local terms energy: -163.931838 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -573.362020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.362020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.454988 (E_RNA) where: Base-Base interactions energy: -417.284 where: short stacking energy: -162.408 Base-Backbone interact. energy: -0.001 local terms energy: -156.169199 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -47.145 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: 6, replica: 8 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -577.827305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.827305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.234513 (E_RNA) where: Base-Base interactions energy: -422.271 where: short stacking energy: -161.785 Base-Backbone interact. energy: -0.916 local terms energy: -155.108138 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -524.256626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.256626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.742487 (E_RNA) where: Base-Base interactions energy: -386.221 where: short stacking energy: -146.019 Base-Backbone interact. energy: -0.906 local terms energy: -138.615195 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -38.846 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -532.224491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.224491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.617907 (E_RNA) where: Base-Base interactions energy: -389.752 where: short stacking energy: -147.772 Base-Backbone interact. energy: -0.105 local terms energy: -142.760737 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -40.259 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: 9, replica: 3 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -483.443678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.443678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.412552 (E_RNA) where: Base-Base interactions energy: -361.332 where: short stacking energy: -134.083 Base-Backbone interact. energy: -0.264 local terms energy: -123.816460 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -36.407 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -479.679551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.679551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.075408 (E_RNA) where: Base-Base interactions energy: -355.495 where: short stacking energy: -138.112 Base-Backbone interact. energy: -0.527 local terms energy: -127.052429 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -38.495 Dist. restrs. and SS energy: 3.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -606.460734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.460734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.740542 (E_RNA) where: Base-Base interactions energy: -442.149 where: short stacking energy: -173.108 Base-Backbone interact. energy: -0.157 local terms energy: -164.650916 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -51.799 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -591.748506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.748506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.029461 (E_RNA) where: Base-Base interactions energy: -435.525 where: short stacking energy: -167.846 Base-Backbone interact. energy: -0.002 local terms energy: -156.502167 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -49.747 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: 3, replica: 6 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -586.426163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.426163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.954107 (E_RNA) where: Base-Base interactions energy: -432.736 where: short stacking energy: -161.706 Base-Backbone interact. energy: -0.290 local terms energy: -153.928693 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -50.991 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: 151 Temperature: 1.050000 Total energy: -588.367875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.367875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.503001 (E_RNA) where: Base-Base interactions energy: -431.284 where: short stacking energy: -165.920 Base-Backbone interact. energy: -0.003 local terms energy: -157.215954 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -573.290686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.290686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.452080 (E_RNA) where: Base-Base interactions energy: -418.964 where: short stacking energy: -159.857 Base-Backbone interact. energy: -0.002 local terms energy: -154.486095 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -579.817632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.817632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.620788 (E_RNA) where: Base-Base interactions energy: -417.659 where: short stacking energy: -164.867 Base-Backbone interact. energy: -0.001 local terms energy: -162.961112 where: bonds (distance) C4'-P energy: -32.181 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -49.718 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: 7, replica: 1 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -516.619945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.619945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.652335 (E_RNA) where: Base-Base interactions energy: -382.883 where: short stacking energy: -148.515 Base-Backbone interact. energy: 0.176 local terms energy: -136.945899 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -37.619 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -492.356084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.356084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.116856 (E_RNA) where: Base-Base interactions energy: -365.155 where: short stacking energy: -130.739 Base-Backbone interact. energy: -0.177 local terms energy: -127.785314 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -34.593 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: 9, replica: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -529.172530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.172530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.489184 (E_RNA) where: Base-Base interactions energy: -400.496 where: short stacking energy: -153.178 Base-Backbone interact. energy: -0.287 local terms energy: -129.706417 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -41.326 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -478.594217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.594217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.082664 (E_RNA) where: Base-Base interactions energy: -371.339 where: short stacking energy: -139.600 Base-Backbone interact. energy: 0.768 local terms energy: -110.511349 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -9.425 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -36.723 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -606.941031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.941031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.586921 (E_RNA) where: Base-Base interactions energy: -439.314 where: short stacking energy: -169.169 Base-Backbone interact. energy: -0.122 local terms energy: -168.150553 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -35.984 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -51.678 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -591.187425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.187425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.354230 (E_RNA) where: Base-Base interactions energy: -432.487 where: short stacking energy: -166.766 Base-Backbone interact. energy: -0.159 local terms energy: -158.708359 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -48.513 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: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -585.988011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.988011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.190389 (E_RNA) where: Base-Base interactions energy: -426.681 where: short stacking energy: -165.610 Base-Backbone interact. energy: -0.011 local terms energy: -159.499147 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -49.245 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: 9 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -580.997224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.997224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.341900 (E_RNA) where: Base-Base interactions energy: -428.608 where: short stacking energy: -163.161 Base-Backbone interact. energy: -0.001 local terms energy: -152.732901 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -583.380307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.380307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.845876 (E_RNA) where: Base-Base interactions energy: -434.186 where: short stacking energy: -166.910 Base-Backbone interact. energy: -0.239 local terms energy: -149.420400 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -47.567 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: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -578.633699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.633699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.787441 (E_RNA) where: Base-Base interactions energy: -426.080 where: short stacking energy: -167.692 Base-Backbone interact. energy: -0.001 local terms energy: -152.707191 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -513.856232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.856232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.641804 (E_RNA) where: Base-Base interactions energy: -382.282 where: short stacking energy: -141.225 Base-Backbone interact. energy: 1.100 local terms energy: -133.993274 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -37.506 Dist. restrs. and SS energy: 0.786 (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: 1 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -510.132284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.132284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.732954 (E_RNA) where: Base-Base interactions energy: -374.978 where: short stacking energy: -136.699 Base-Backbone interact. energy: -0.348 local terms energy: -136.406920 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -38.575 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -527.772942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.772942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.027534 (E_RNA) where: Base-Base interactions energy: -396.730 where: short stacking energy: -146.735 Base-Backbone interact. energy: 0.420 local terms energy: -131.717414 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -41.935 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: 10, replica: 7 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -484.388781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.388781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.324162 (E_RNA) where: Base-Base interactions energy: -373.116 where: short stacking energy: -140.268 Base-Backbone interact. energy: 4.198 local terms energy: -119.406390 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -36.926 Dist. restrs. and SS energy: 3.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -602.635416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.635416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.886257 (E_RNA) where: Base-Base interactions energy: -438.858 where: short stacking energy: -165.562 Base-Backbone interact. energy: -0.002 local terms energy: -164.026181 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -35.815 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -50.781 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -588.611235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.611235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.023926 (E_RNA) where: Base-Base interactions energy: -427.408 where: short stacking energy: -161.020 Base-Backbone interact. energy: -0.025 local terms energy: -161.590660 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -32.626 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -50.053 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: 5 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -582.425226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.425226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.849724 (E_RNA) where: Base-Base interactions energy: -426.708 where: short stacking energy: -163.649 Base-Backbone interact. energy: 0.174 local terms energy: -156.316308 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -47.674 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: 4, replica: 8 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -584.783037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.783037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.449353 (E_RNA) where: Base-Base interactions energy: -431.093 where: short stacking energy: -166.934 Base-Backbone interact. energy: -0.051 local terms energy: -154.306022 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -49.251 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: 153 Temperature: 1.100000 Total energy: -571.260124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.260124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.633654 (E_RNA) where: Base-Base interactions energy: -418.458 where: short stacking energy: -166.855 Base-Backbone interact. energy: -0.163 local terms energy: -153.012071 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -565.001104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.001104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.349615 (E_RNA) where: Base-Base interactions energy: -421.946 where: short stacking energy: -167.354 Base-Backbone interact. energy: -0.293 local terms energy: -144.123609 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -505.622118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.622118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.911650 (E_RNA) where: Base-Base interactions energy: -374.886 where: short stacking energy: -137.409 Base-Backbone interact. energy: 1.972 local terms energy: -135.004558 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -39.037 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -535.055108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.055108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.391530 (E_RNA) where: Base-Base interactions energy: -406.368 where: short stacking energy: -154.200 Base-Backbone interact. energy: -0.021 local terms energy: -129.002694 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -40.285 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: 1 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -501.977286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.977286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.635299 (E_RNA) where: Base-Base interactions energy: -370.564 where: short stacking energy: -147.648 Base-Backbone interact. energy: 0.262 local terms energy: -132.333702 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -37.542 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -484.380507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.380507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.774620 (E_RNA) where: Base-Base interactions energy: -363.424 where: short stacking energy: -132.956 Base-Backbone interact. energy: 0.244 local terms energy: -122.594628 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -37.325 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -607.811498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.811498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.125996 (E_RNA) where: Base-Base interactions energy: -439.453 where: short stacking energy: -170.522 Base-Backbone interact. energy: -0.126 local terms energy: -168.547573 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -29.590 tors. eta vs tors. theta energy: -49.125 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: 6 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -583.513504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.513504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.912580 (E_RNA) where: Base-Base interactions energy: -426.618 where: short stacking energy: -163.432 Base-Backbone interact. energy: -0.003 local terms energy: -157.291342 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -597.378906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.378906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.452278 (E_RNA) where: Base-Base interactions energy: -436.329 where: short stacking energy: -169.213 Base-Backbone interact. energy: -0.001 local terms energy: -161.122462 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -50.028 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: 5 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -576.020787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.020787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.435549 (E_RNA) where: Base-Base interactions energy: -417.730 where: short stacking energy: -163.119 Base-Backbone interact. energy: 3.167 local terms energy: -161.872592 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -568.122886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.122886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.409011 (E_RNA) where: Base-Base interactions energy: -414.022 where: short stacking energy: -158.922 Base-Backbone interact. energy: -0.003 local terms energy: -154.384310 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -50.123 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: 4 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -560.038653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.038653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.950194 (E_RNA) where: Base-Base interactions energy: -411.848 where: short stacking energy: -161.343 Base-Backbone interact. energy: -0.009 local terms energy: -149.093250 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -48.089 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -504.173545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.173545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.226755 (E_RNA) where: Base-Base interactions energy: -377.357 where: short stacking energy: -130.524 Base-Backbone interact. energy: -0.633 local terms energy: -127.704500 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -35.876 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -514.511081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.511081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.234906 (E_RNA) where: Base-Base interactions energy: -383.705 where: short stacking energy: -148.675 Base-Backbone interact. energy: -0.038 local terms energy: -131.491859 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -39.135 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -507.333088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.333088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.975312 (E_RNA) where: Base-Base interactions energy: -361.937 where: short stacking energy: -139.571 Base-Backbone interact. energy: -1.132 local terms energy: -148.906969 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -39.606 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: 10, replica: 7 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -480.947477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.947477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.026391 (E_RNA) where: Base-Base interactions energy: -354.305 where: short stacking energy: -129.307 Base-Backbone interact. energy: -0.922 local terms energy: -128.798667 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -37.209 Dist. restrs. and SS energy: 3.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -606.106432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.106432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.322865 (E_RNA) where: Base-Base interactions energy: -433.991 where: short stacking energy: -170.016 Base-Backbone interact. energy: -0.002 local terms energy: -172.330036 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -36.830 flat angles P-C4'-P energy: -29.952 tors. eta vs tors. theta energy: -51.626 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -590.115878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.115878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.495909 (E_RNA) where: Base-Base interactions energy: -430.670 where: short stacking energy: -166.601 Base-Backbone interact. energy: -0.296 local terms energy: -159.613260 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -579.308295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.308295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.417919 (E_RNA) where: Base-Base interactions energy: -423.864 where: short stacking energy: -158.223 Base-Backbone interact. energy: -0.046 local terms energy: -155.508035 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -46.181 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -580.469993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.469993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.618298 (E_RNA) where: Base-Base interactions energy: -431.141 where: short stacking energy: -166.570 Base-Backbone interact. energy: -0.010 local terms energy: -149.467370 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -48.153 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: 5 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -579.646313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.646313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.294042 (E_RNA) where: Base-Base interactions energy: -420.661 where: short stacking energy: -159.817 Base-Backbone interact. energy: -0.003 local terms energy: -159.629802 where: bonds (distance) C4'-P energy: -32.329 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -51.009 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: 6, replica: 3 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -516.283393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.283393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.379411 (E_RNA) where: Base-Base interactions energy: -392.277 where: short stacking energy: -148.205 Base-Backbone interact. energy: 0.523 local terms energy: -129.945007 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -36.441 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.320 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -556.151328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.151328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.660485 (E_RNA) where: Base-Base interactions energy: -411.577 where: short stacking energy: -156.334 Base-Backbone interact. energy: -0.575 local terms energy: -144.508613 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -532.848847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.848847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.358645 (E_RNA) where: Base-Base interactions energy: -399.459 where: short stacking energy: -154.790 Base-Backbone interact. energy: -0.011 local terms energy: -133.888687 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -39.837 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: 9, replica: 1 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -498.793436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.793436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.056679 (E_RNA) where: Base-Base interactions energy: -371.417 where: short stacking energy: -139.982 Base-Backbone interact. energy: -0.097 local terms energy: -128.542514 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -37.975 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -478.585120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.585120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.941112 (E_RNA) where: Base-Base interactions energy: -356.997 where: short stacking energy: -132.590 Base-Backbone interact. energy: 0.726 local terms energy: -123.670086 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -37.473 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -604.663112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.663112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.873499 (E_RNA) where: Base-Base interactions energy: -436.451 where: short stacking energy: -165.075 Base-Backbone interact. energy: -0.207 local terms energy: -168.214992 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -27.701 tors. eta vs tors. theta energy: -50.532 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: 8 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -591.195197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.195197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.400305 (E_RNA) where: Base-Base interactions energy: -432.893 where: short stacking energy: -162.132 Base-Backbone interact. energy: -0.045 local terms energy: -158.462481 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -582.216066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.216066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.467098 (E_RNA) where: Base-Base interactions energy: -425.030 where: short stacking energy: -159.633 Base-Backbone interact. energy: -0.052 local terms energy: -157.384516 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -33.317 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -48.792 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: 156 Temperature: 1.050000 Total energy: -567.797307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.797307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.308690 (E_RNA) where: Base-Base interactions energy: -410.671 where: short stacking energy: -154.054 Base-Backbone interact. energy: -0.002 local terms energy: -157.636217 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -46.785 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: 5 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -577.286199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.286199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.004090 (E_RNA) where: Base-Base interactions energy: -430.835 where: short stacking energy: -166.882 Base-Backbone interact. energy: -0.022 local terms energy: -147.147644 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -517.698306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.698306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.796367 (E_RNA) where: Base-Base interactions energy: -379.928 where: short stacking energy: -142.357 Base-Backbone interact. energy: -0.114 local terms energy: -139.697409 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -37.449 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -526.924179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.924179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.883101 (E_RNA) where: Base-Base interactions energy: -387.894 where: short stacking energy: -138.836 Base-Backbone interact. energy: -0.039 local terms energy: -139.950254 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -39.369 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -556.852497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.852497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.187161 (E_RNA) where: Base-Base interactions energy: -411.335 where: short stacking energy: -156.160 Base-Backbone interact. energy: -0.002 local terms energy: -146.850418 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -480.585363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.585363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.208922 (E_RNA) where: Base-Base interactions energy: -355.051 where: short stacking energy: -134.054 Base-Backbone interact. energy: -1.183 local terms energy: -128.974404 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -36.775 Dist. restrs. and SS energy: 4.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -495.848842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.848842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.180385 (E_RNA) where: Base-Base interactions energy: -378.800 where: short stacking energy: -142.010 Base-Backbone interact. energy: 2.039 local terms energy: -121.419636 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -38.193 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -601.950173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.950173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.119160 (E_RNA) where: Base-Base interactions energy: -440.274 where: short stacking energy: -170.173 Base-Backbone interact. energy: -0.007 local terms energy: -161.838759 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -51.842 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -588.082795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.082795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.384797 (E_RNA) where: Base-Base interactions energy: -431.368 where: short stacking energy: -166.566 Base-Backbone interact. energy: -0.035 local terms energy: -156.981064 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -585.118492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.118492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.413413 (E_RNA) where: Base-Base interactions energy: -429.468 where: short stacking energy: -162.860 Base-Backbone interact. energy: -0.211 local terms energy: -155.734299 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -46.801 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: 5 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -591.464288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.464288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.679830 (E_RNA) where: Base-Base interactions energy: -440.759 where: short stacking energy: -167.381 Base-Backbone interact. energy: -0.001 local terms energy: -150.920044 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -566.666675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.666675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.850387 (E_RNA) where: Base-Base interactions energy: -420.612 where: short stacking energy: -156.342 Base-Backbone interact. energy: -0.002 local terms energy: -146.236746 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -46.253 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: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -540.558852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.558852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.788648 (E_RNA) where: Base-Base interactions energy: -399.834 where: short stacking energy: -149.285 Base-Backbone interact. energy: -0.006 local terms energy: -140.949059 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -39.247 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: 7, replica: 3 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -508.543534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.543534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.729889 (E_RNA) where: Base-Base interactions energy: -374.407 where: short stacking energy: -130.343 Base-Backbone interact. energy: -0.107 local terms energy: -135.216388 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -34.472 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -36.220 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: 8, replica: 4 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -555.828235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.828235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.974663 (E_RNA) where: Base-Base interactions energy: -412.286 where: short stacking energy: -161.364 Base-Backbone interact. energy: -0.033 local terms energy: -144.656082 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -49.358 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: 9, replica: 7 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -485.380924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.380924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.662529 (E_RNA) where: Base-Base interactions energy: -366.738 where: short stacking energy: -134.507 Base-Backbone interact. energy: -0.232 local terms energy: -121.693216 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -36.590 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: 10, replica: 1 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -512.183622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.183622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.999856 (E_RNA) where: Base-Base interactions energy: -379.553 where: short stacking energy: -136.790 Base-Backbone interact. energy: -0.023 local terms energy: -133.423422 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -35.905 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: 1, replica: 2 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -601.728942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.728942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.907631 (E_RNA) where: Base-Base interactions energy: -440.167 where: short stacking energy: -170.239 Base-Backbone interact. energy: -0.126 local terms energy: -162.165395 where: bonds (distance) C4'-P energy: -31.038 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -51.428 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -582.768870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.768870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.273302 (E_RNA) where: Base-Base interactions energy: -428.794 where: short stacking energy: -164.731 Base-Backbone interact. energy: -0.133 local terms energy: -154.345575 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -48.456 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -586.224022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.224022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.471747 (E_RNA) where: Base-Base interactions energy: -429.560 where: short stacking energy: -162.012 Base-Backbone interact. energy: 0.441 local terms energy: -157.352340 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -47.453 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: 4, replica: 8 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -587.299954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.299954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.535316 (E_RNA) where: Base-Base interactions energy: -429.580 where: short stacking energy: -164.670 Base-Backbone interact. energy: -0.004 local terms energy: -157.950912 where: bonds (distance) C4'-P energy: -32.253 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -47.880 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -578.190232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.190232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.450519 (E_RNA) where: Base-Base interactions energy: -424.154 where: short stacking energy: -168.313 Base-Backbone interact. energy: -0.058 local terms energy: -154.238734 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -538.439269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.439269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.818992 (E_RNA) where: Base-Base interactions energy: -409.333 where: short stacking energy: -149.638 Base-Backbone interact. energy: -0.246 local terms energy: -129.240822 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -41.499 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -547.729722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.729722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.982098 (E_RNA) where: Base-Base interactions energy: -409.688 where: short stacking energy: -158.004 Base-Backbone interact. energy: -0.014 local terms energy: -138.280057 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -46.494 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: 8, replica: 3 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -512.393821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.393821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.957631 (E_RNA) where: Base-Base interactions energy: -387.093 where: short stacking energy: -142.592 Base-Backbone interact. energy: 0.203 local terms energy: -128.067750 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -19.215 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -34.798 Dist. restrs. and SS energy: 2.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -489.681128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.681128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.018406 (E_RNA) where: Base-Base interactions energy: -362.709 where: short stacking energy: -133.701 Base-Backbone interact. energy: -0.117 local terms energy: -132.192496 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -35.000 Dist. restrs. and SS energy: 5.337 (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: 7 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -475.080785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.080785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.619174 (E_RNA) where: Base-Base interactions energy: -357.269 where: short stacking energy: -139.078 Base-Backbone interact. energy: 2.560 local terms energy: -122.910065 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -35.546 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: 1, replica: 2 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -605.332033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.332033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.520703 (E_RNA) where: Base-Base interactions energy: -438.208 where: short stacking energy: -167.057 Base-Backbone interact. energy: -0.041 local terms energy: -167.424100 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -32.039 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -51.897 Dist. restrs. and SS energy: 0.189 (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: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -588.820159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.820159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.924641 (E_RNA) where: Base-Base interactions energy: -430.891 where: short stacking energy: -162.731 Base-Backbone interact. energy: -0.001 local terms energy: -158.032252 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -47.951 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: 3, replica: 5 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -590.524371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.524371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.936299 (E_RNA) where: Base-Base interactions energy: -432.891 where: short stacking energy: -166.180 Base-Backbone interact. energy: -0.000 local terms energy: -158.045083 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -584.087795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.087795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.272117 (E_RNA) where: Base-Base interactions energy: -426.128 where: short stacking energy: -162.604 Base-Backbone interact. energy: -0.001 local terms energy: -158.143641 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -562.124032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.124032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.815342 (E_RNA) where: Base-Base interactions energy: -419.170 where: short stacking energy: -161.024 Base-Backbone interact. energy: -0.581 local terms energy: -143.063473 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -565.815316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.815316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.060855 (E_RNA) where: Base-Base interactions energy: -422.310 where: short stacking energy: -162.109 Base-Backbone interact. energy: -0.213 local terms energy: -143.537561 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -46.947 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: 10 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -525.856061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.856061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.563206 (E_RNA) where: Base-Base interactions energy: -396.382 where: short stacking energy: -147.945 Base-Backbone interact. energy: -0.027 local terms energy: -130.513099 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -39.499 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -511.647282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.647282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.365836 (E_RNA) where: Base-Base interactions energy: -381.543 where: short stacking energy: -143.550 Base-Backbone interact. energy: 6.412 local terms energy: -138.234010 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -38.488 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: 9, replica: 1 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -496.597934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.597934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.525687 (E_RNA) where: Base-Base interactions energy: -358.414 where: short stacking energy: -137.400 Base-Backbone interact. energy: -0.709 local terms energy: -142.403092 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -37.348 Dist. restrs. and SS energy: 4.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -489.009414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.009414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.417353 (E_RNA) where: Base-Base interactions energy: -351.601 where: short stacking energy: -124.442 Base-Backbone interact. energy: 0.185 local terms energy: -140.000910 where: bonds (distance) C4'-P energy: -29.864 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -39.097 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -604.706446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.706446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.869585 (E_RNA) where: Base-Base interactions energy: -442.372 where: short stacking energy: -174.378 Base-Backbone interact. energy: -0.002 local terms energy: -162.692581 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -587.659102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.659102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.967383 (E_RNA) where: Base-Base interactions energy: -435.634 where: short stacking energy: -168.514 Base-Backbone interact. energy: -0.003 local terms energy: -153.463715 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -51.230 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.133 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -587.284907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.284907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.883095 (E_RNA) where: Base-Base interactions energy: -434.692 where: short stacking energy: -164.639 Base-Backbone interact. energy: -0.046 local terms energy: -153.145742 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -583.076450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.076450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.552836 (E_RNA) where: Base-Base interactions energy: -420.671 where: short stacking energy: -162.541 Base-Backbone interact. energy: -0.003 local terms energy: -162.878766 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -33.884 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -48.773 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -566.446789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.446789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.897770 (E_RNA) where: Base-Base interactions energy: -418.306 where: short stacking energy: -159.069 Base-Backbone interact. energy: -0.001 local terms energy: -148.591073 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -561.163420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.163420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.544424 (E_RNA) where: Base-Base interactions energy: -415.818 where: short stacking energy: -160.327 Base-Backbone interact. energy: -0.002 local terms energy: -145.724197 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -47.029 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: 3 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -524.381938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.381938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.065884 (E_RNA) where: Base-Base interactions energy: -393.159 where: short stacking energy: -145.706 Base-Backbone interact. energy: 2.999 local terms energy: -136.905702 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -37.772 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -512.978030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.978030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.733431 (E_RNA) where: Base-Base interactions energy: -395.982 where: short stacking energy: -145.619 Base-Backbone interact. energy: 1.236 local terms energy: -118.987751 where: bonds (distance) C4'-P energy: -15.130 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -38.667 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: 9, replica: 7 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -481.913257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.913257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.762374 (E_RNA) where: Base-Base interactions energy: -345.553 where: short stacking energy: -131.070 Base-Backbone interact. energy: 1.583 local terms energy: -141.792221 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -37.394 Dist. restrs. and SS energy: 3.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -492.164886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.164886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.121487 (E_RNA) where: Base-Base interactions energy: -368.541 where: short stacking energy: -141.150 Base-Backbone interact. energy: -0.305 local terms energy: -125.275691 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -35.644 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -606.950674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.950674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.016868 (E_RNA) where: Base-Base interactions energy: -443.385 where: short stacking energy: -170.940 Base-Backbone interact. energy: -0.290 local terms energy: -163.341363 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -50.774 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -595.796872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.796872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.073243 (E_RNA) where: Base-Base interactions energy: -440.929 where: short stacking energy: -166.339 Base-Backbone interact. energy: -0.280 local terms energy: -154.864455 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -50.964 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: 6 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -583.761012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.761012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.102423 (E_RNA) where: Base-Base interactions energy: -439.165 where: short stacking energy: -172.076 Base-Backbone interact. energy: -0.082 local terms energy: -144.961233 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -577.248795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.248795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.330333 (E_RNA) where: Base-Base interactions energy: -424.838 where: short stacking energy: -163.093 Base-Backbone interact. energy: -0.138 local terms energy: -152.354556 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -49.600 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: 5, replica: 5 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -583.671888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.671888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.881401 (E_RNA) where: Base-Base interactions energy: -431.846 where: short stacking energy: -167.761 Base-Backbone interact. energy: -0.211 local terms energy: -151.824337 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -550.762752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.762752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.550354 (E_RNA) where: Base-Base interactions energy: -420.388 where: short stacking energy: -165.638 Base-Backbone interact. energy: -0.007 local terms energy: -131.155406 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -44.841 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -508.984113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.984113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.626394 (E_RNA) where: Base-Base interactions energy: -382.781 where: short stacking energy: -135.757 Base-Backbone interact. energy: -0.175 local terms energy: -129.671154 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -38.246 Dist. restrs. and SS energy: 3.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -495.848377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.848377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.301340 (E_RNA) where: Base-Base interactions energy: -365.623 where: short stacking energy: -132.370 Base-Backbone interact. energy: 0.398 local terms energy: -133.076317 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -34.049 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: 9, replica: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -506.878323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.878323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.081436 (E_RNA) where: Base-Base interactions energy: -377.031 where: short stacking energy: -142.399 Base-Backbone interact. energy: -0.166 local terms energy: -130.884842 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -38.644 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -470.290426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.290426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.219149 (E_RNA) where: Base-Base interactions energy: -342.461 where: short stacking energy: -128.101 Base-Backbone interact. energy: -0.228 local terms energy: -129.530139 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -38.254 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -601.506639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.506639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.632655 (E_RNA) where: Base-Base interactions energy: -431.598 where: short stacking energy: -168.487 Base-Backbone interact. energy: -0.125 local terms energy: -169.909497 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -36.364 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -51.920 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: 2 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -593.795264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.795264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.005849 (E_RNA) where: Base-Base interactions energy: -434.560 where: short stacking energy: -168.349 Base-Backbone interact. energy: -0.005 local terms energy: -159.440467 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -49.433 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: 4 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -570.422782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.422782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.174075 (E_RNA) where: Base-Base interactions energy: -425.399 where: short stacking energy: -161.593 Base-Backbone interact. energy: -0.001 local terms energy: -145.774145 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -48.123 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: 6 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -576.458383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.458383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.198863 (E_RNA) where: Base-Base interactions energy: -417.583 where: short stacking energy: -166.234 Base-Backbone interact. energy: -0.589 local terms energy: -159.796668 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -574.294679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.294679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.737572 (E_RNA) where: Base-Base interactions energy: -428.067 where: short stacking energy: -167.852 Base-Backbone interact. energy: -0.001 local terms energy: -146.669851 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -46.401 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: 9 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -562.754147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.754147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.257611 (E_RNA) where: Base-Base interactions energy: -421.739 where: short stacking energy: -165.261 Base-Backbone interact. energy: -0.012 local terms energy: -141.507326 where: bonds (distance) C4'-P energy: -13.557 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -48.242 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: 7 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -491.148038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.148038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.463957 (E_RNA) where: Base-Base interactions energy: -360.988 where: short stacking energy: -130.106 Base-Backbone interact. energy: -0.187 local terms energy: -134.288660 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -34.600 Dist. restrs. and SS energy: 4.316 (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: 3 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -494.672872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.672872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.444733 (E_RNA) where: Base-Base interactions energy: -369.038 where: short stacking energy: -143.725 Base-Backbone interact. energy: -0.638 local terms energy: -127.123531 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -34.884 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -488.446711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.446711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.739341 (E_RNA) where: Base-Base interactions energy: -361.359 where: short stacking energy: -126.056 Base-Backbone interact. energy: -0.312 local terms energy: -128.068316 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -21.009 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -39.629 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -484.291694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.291694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.651102 (E_RNA) where: Base-Base interactions energy: -356.321 where: short stacking energy: -131.065 Base-Backbone interact. energy: 0.594 local terms energy: -131.924016 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -35.829 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: 8 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -608.370839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.370839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.538264 (E_RNA) where: Base-Base interactions energy: -442.075 where: short stacking energy: -174.276 Base-Backbone interact. energy: -0.076 local terms energy: -166.387197 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -51.935 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: 2 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -589.222722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.222722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.595660 (E_RNA) where: Base-Base interactions energy: -432.212 where: short stacking energy: -162.306 Base-Backbone interact. energy: -0.002 local terms energy: -157.380854 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -592.340532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.340532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.741945 (E_RNA) where: Base-Base interactions energy: -438.636 where: short stacking energy: -167.225 Base-Backbone interact. energy: -0.042 local terms energy: -154.064853 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -585.697649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.697649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.947549 (E_RNA) where: Base-Base interactions energy: -430.916 where: short stacking energy: -165.165 Base-Backbone interact. energy: -0.280 local terms energy: -154.751214 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -48.450 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -572.955638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.955638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.103994 (E_RNA) where: Base-Base interactions energy: -429.843 where: short stacking energy: -166.375 Base-Backbone interact. energy: -0.004 local terms energy: -143.414207 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -13.745 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -51.264 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -560.720681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.720681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.145378 (E_RNA) where: Base-Base interactions energy: -426.108 where: short stacking energy: -167.283 Base-Backbone interact. energy: -0.240 local terms energy: -134.797869 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -14.529 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -49.725 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: 7 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -510.461437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.461437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.888662 (E_RNA) where: Base-Base interactions energy: -376.394 where: short stacking energy: -140.837 Base-Backbone interact. energy: 0.311 local terms energy: -140.806239 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -38.004 Dist. restrs. and SS energy: 6.427 (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: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -500.790971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.790971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.191585 (E_RNA) where: Base-Base interactions energy: -371.633 where: short stacking energy: -141.855 Base-Backbone interact. energy: 1.315 local terms energy: -133.874208 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -41.336 Dist. restrs. and SS energy: 3.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -512.190022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.190022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.736472 (E_RNA) where: Base-Base interactions energy: -379.065 where: short stacking energy: -142.342 Base-Backbone interact. energy: -1.846 local terms energy: -131.825631 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -35.443 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: 10, replica: 1 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -495.988606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.988606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.123665 (E_RNA) where: Base-Base interactions energy: -379.094 where: short stacking energy: -135.974 Base-Backbone interact. energy: 5.566 local terms energy: -123.595507 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -16.268 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -35.844 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -604.929891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.929891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.367815 (E_RNA) where: Base-Base interactions energy: -438.432 where: short stacking energy: -169.501 Base-Backbone interact. energy: -0.003 local terms energy: -166.932068 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -52.164 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: 2, replica: 8 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -603.433448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.433448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.448790 (E_RNA) where: Base-Base interactions energy: -434.573 where: short stacking energy: -167.941 Base-Backbone interact. energy: -0.001 local terms energy: -168.875161 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -33.196 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -51.886 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -588.630109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.630109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.000128 (E_RNA) where: Base-Base interactions energy: -432.623 where: short stacking energy: -165.551 Base-Backbone interact. energy: -0.001 local terms energy: -157.015824 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -584.424772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.424772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.733704 (E_RNA) where: Base-Base interactions energy: -424.669 where: short stacking energy: -168.948 Base-Backbone interact. energy: -0.004 local terms energy: -160.061194 where: bonds (distance) C4'-P energy: -33.003 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -571.836963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.836963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.483422 (E_RNA) where: Base-Base interactions energy: -414.908 where: short stacking energy: -157.684 Base-Backbone interact. energy: -0.041 local terms energy: -157.533891 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -45.858 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -572.725473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.725473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.270605 (E_RNA) where: Base-Base interactions energy: -424.848 where: short stacking energy: -163.093 Base-Backbone interact. energy: -0.011 local terms energy: -148.411103 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -50.394 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: 7 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -516.469211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.469211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.515405 (E_RNA) where: Base-Base interactions energy: -383.492 where: short stacking energy: -141.217 Base-Backbone interact. energy: 0.070 local terms energy: -134.093084 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -39.472 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -516.724691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.724691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.085266 (E_RNA) where: Base-Base interactions energy: -397.394 where: short stacking energy: -147.417 Base-Backbone interact. energy: -0.011 local terms energy: -119.680033 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -15.838 flat angles C4'-P-C4' energy: -19.601 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -42.327 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: 9, replica: 1 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -486.860721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.860721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.043320 (E_RNA) where: Base-Base interactions energy: -364.924 where: short stacking energy: -140.676 Base-Backbone interact. energy: 0.988 local terms energy: -126.106669 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -33.122 Dist. restrs. and SS energy: 3.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -492.356626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.356626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.316400 (E_RNA) where: Base-Base interactions energy: -365.925 where: short stacking energy: -136.005 Base-Backbone interact. energy: 0.210 local terms energy: -130.689944 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -37.709 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.088 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -608.167569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.167569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.331329 (E_RNA) where: Base-Base interactions energy: -435.822 where: short stacking energy: -163.765 Base-Backbone interact. energy: -0.156 local terms energy: -172.352891 where: bonds (distance) C4'-P energy: -31.596 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -35.225 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -52.335 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: 2, replica: 5 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -594.903791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.903791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.112748 (E_RNA) where: Base-Base interactions energy: -435.226 where: short stacking energy: -166.487 Base-Backbone interact. energy: -0.004 local terms energy: -159.883333 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -50.517 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: 165 Temperature: 1.000000 Total energy: -596.418992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.418992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.527849 (E_RNA) where: Base-Base interactions energy: -434.768 where: short stacking energy: -168.012 Base-Backbone interact. energy: -0.173 local terms energy: -161.586867 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -34.167 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -579.282171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.282171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.382077 (E_RNA) where: Base-Base interactions energy: -428.939 where: short stacking energy: -162.778 Base-Backbone interact. energy: -0.157 local terms energy: -150.285861 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -28.292 tors. eta vs tors. theta energy: -47.346 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -580.516034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.516034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.682699 (E_RNA) where: Base-Base interactions energy: -434.056 where: short stacking energy: -167.984 Base-Backbone interact. energy: -0.004 local terms energy: -146.622770 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -47.526 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -568.347282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.347282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.688297 (E_RNA) where: Base-Base interactions energy: -420.748 where: short stacking energy: -164.476 Base-Backbone interact. energy: -0.004 local terms energy: -147.936433 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -49.274 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: 7 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -508.593433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.593433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.342735 (E_RNA) where: Base-Base interactions energy: -372.777 where: short stacking energy: -141.607 Base-Backbone interact. energy: 0.584 local terms energy: -139.149138 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -41.233 Dist. restrs. and SS energy: 2.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -540.333804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.333804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.925538 (E_RNA) where: Base-Base interactions energy: -402.973 where: short stacking energy: -156.609 Base-Backbone interact. energy: -0.004 local terms energy: -137.948450 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -45.977 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: 1 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -492.154511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.154511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.397443 (E_RNA) where: Base-Base interactions energy: -360.451 where: short stacking energy: -138.129 Base-Backbone interact. energy: 0.643 local terms energy: -135.588866 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -39.197 Dist. restrs. and SS energy: 3.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -472.035928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.035928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.965414 (E_RNA) where: Base-Base interactions energy: -355.913 where: short stacking energy: -125.117 Base-Backbone interact. energy: -0.223 local terms energy: -116.829500 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -15.939 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -37.711 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: 1, replica: 2 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -607.012671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.012671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.199944 (E_RNA) where: Base-Base interactions energy: -443.285 where: short stacking energy: -174.106 Base-Backbone interact. energy: -0.135 local terms energy: -163.779616 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -51.946 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: 5 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -597.665973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.665973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.918989 (E_RNA) where: Base-Base interactions energy: -434.776 where: short stacking energy: -164.900 Base-Backbone interact. energy: -0.001 local terms energy: -163.142316 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -51.851 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: 166 Temperature: 1.000000 Total energy: -584.425781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.425781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.950388 (E_RNA) where: Base-Base interactions energy: -425.543 where: short stacking energy: -160.898 Base-Backbone interact. energy: -0.001 local terms energy: -159.406352 where: bonds (distance) C4'-P energy: -30.945 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -47.285 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -594.716398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.716398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.076869 (E_RNA) where: Base-Base interactions energy: -438.314 where: short stacking energy: -173.224 Base-Backbone interact. energy: 0.203 local terms energy: -156.966148 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -51.850 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: 6 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -563.704541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.704541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.290453 (E_RNA) where: Base-Base interactions energy: -421.364 where: short stacking energy: -162.197 Base-Backbone interact. energy: -0.001 local terms energy: -142.979788 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -47.630 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -570.077287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.077287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.341951 (E_RNA) where: Base-Base interactions energy: -422.111 where: short stacking energy: -160.225 Base-Backbone interact. energy: -0.285 local terms energy: -147.945537 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -49.106 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: 7, replica: 10 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -555.126721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.126721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.291659 (E_RNA) where: Base-Base interactions energy: -410.632 where: short stacking energy: -158.921 Base-Backbone interact. energy: -0.165 local terms energy: -144.495327 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -47.136 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -504.212553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.212553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.005052 (E_RNA) where: Base-Base interactions energy: -387.494 where: short stacking energy: -140.793 Base-Backbone interact. energy: -0.056 local terms energy: -117.454880 where: bonds (distance) C4'-P energy: -13.720 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -37.751 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: 9, replica: 1 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -502.816403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.816403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.227222 (E_RNA) where: Base-Base interactions energy: -368.613 where: short stacking energy: -138.684 Base-Backbone interact. energy: 0.590 local terms energy: -136.203571 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -33.106 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -9.735 tors. eta vs tors. theta energy: -38.793 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: 10, replica: 3 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -484.333569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.333569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.735242 (E_RNA) where: Base-Base interactions energy: -362.217 where: short stacking energy: -134.700 Base-Backbone interact. energy: 1.294 local terms energy: -124.812382 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -9.375 tors. eta vs tors. theta energy: -33.935 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -604.206706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.206706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.665673 (E_RNA) where: Base-Base interactions energy: -443.551 where: short stacking energy: -170.118 Base-Backbone interact. energy: -0.001 local terms energy: -161.114001 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -50.942 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: 5 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -610.345965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.345965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.357379 (E_RNA) where: Base-Base interactions energy: -436.712 where: short stacking energy: -172.816 Base-Backbone interact. energy: -0.000 local terms energy: -173.644550 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -32.062 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -52.899 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -586.976165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.976165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.179943 (E_RNA) where: Base-Base interactions energy: -425.287 where: short stacking energy: -168.346 Base-Backbone interact. energy: -0.218 local terms energy: -161.674296 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -49.602 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: 167 Temperature: 1.050000 Total energy: -589.422545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.422545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.672101 (E_RNA) where: Base-Base interactions energy: -427.099 where: short stacking energy: -164.909 Base-Backbone interact. energy: -0.006 local terms energy: -162.566682 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -52.042 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -561.943879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.943879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.689131 (E_RNA) where: Base-Base interactions energy: -410.076 where: short stacking energy: -157.402 Base-Backbone interact. energy: -0.046 local terms energy: -152.888899 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -46.810 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -571.533432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.533432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.137592 (E_RNA) where: Base-Base interactions energy: -412.794 where: short stacking energy: -162.871 Base-Backbone interact. energy: -0.001 local terms energy: -159.342641 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -47.833 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -561.441642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.441642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.079649 (E_RNA) where: Base-Base interactions energy: -415.987 where: short stacking energy: -168.821 Base-Backbone interact. energy: -0.008 local terms energy: -146.084164 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -50.136 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: 8, replica: 1 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -512.490817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.490817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.129760 (E_RNA) where: Base-Base interactions energy: -391.437 where: short stacking energy: -146.225 Base-Backbone interact. energy: 0.689 local terms energy: -122.382025 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -38.081 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: 9, replica: 7 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -490.420384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.420384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.603485 (E_RNA) where: Base-Base interactions energy: -368.482 where: short stacking energy: -133.319 Base-Backbone interact. energy: -0.047 local terms energy: -123.074845 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -38.844 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -462.249834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.249834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.172718 (E_RNA) where: Base-Base interactions energy: -350.528 where: short stacking energy: -130.227 Base-Backbone interact. energy: -0.600 local terms energy: -119.927810 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -21.560 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -33.753 Dist. restrs. and SS energy: 5.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.884 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -600.538088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.538088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.891926 (E_RNA) where: Base-Base interactions energy: -449.636 where: short stacking energy: -172.379 Base-Backbone interact. energy: -0.132 local terms energy: -151.124087 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -50.336 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: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -604.103734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.103734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.233985 (E_RNA) where: Base-Base interactions energy: -439.844 where: short stacking energy: -173.615 Base-Backbone interact. energy: -0.001 local terms energy: -164.389439 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -48.723 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: 8 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -586.271984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.271984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.416432 (E_RNA) where: Base-Base interactions energy: -427.240 where: short stacking energy: -165.114 Base-Backbone interact. energy: -0.032 local terms energy: -159.145010 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -576.115081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.115081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.583027 (E_RNA) where: Base-Base interactions energy: -421.959 where: short stacking energy: -158.629 Base-Backbone interact. energy: -0.211 local terms energy: -154.412691 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -48.442 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: 5, replica: 10 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -572.265806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.265806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.666538 (E_RNA) where: Base-Base interactions energy: -414.893 where: short stacking energy: -166.440 Base-Backbone interact. energy: -0.008 local terms energy: -157.765180 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -574.110399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.110399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.399927 (E_RNA) where: Base-Base interactions energy: -416.100 where: short stacking energy: -156.896 Base-Backbone interact. energy: -0.004 local terms energy: -158.295984 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -48.608 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: 4 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -552.768496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.768496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.467078 (E_RNA) where: Base-Base interactions energy: -415.215 where: short stacking energy: -157.506 Base-Backbone interact. energy: -0.044 local terms energy: -138.208366 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -16.754 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -47.321 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: 8, replica: 1 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -494.539829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.539829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.674363 (E_RNA) where: Base-Base interactions energy: -365.266 where: short stacking energy: -140.536 Base-Backbone interact. energy: 3.906 local terms energy: -134.314250 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -18.341 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -40.666 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -506.756635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.756635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.821667 (E_RNA) where: Base-Base interactions energy: -382.991 where: short stacking energy: -146.580 Base-Backbone interact. energy: 0.686 local terms energy: -125.516834 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -39.911 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -464.892686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.892686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.323426 (E_RNA) where: Base-Base interactions energy: -350.958 where: short stacking energy: -131.373 Base-Backbone interact. energy: 3.665 local terms energy: -118.618318 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -32.956 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -606.557828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.557828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.826953 (E_RNA) where: Base-Base interactions energy: -436.246 where: short stacking energy: -168.664 Base-Backbone interact. energy: -0.002 local terms energy: -170.579700 where: bonds (distance) C4'-P energy: -32.038 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -50.492 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: 5 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -596.689542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.689542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.843003 (E_RNA) where: Base-Base interactions energy: -428.679 where: short stacking energy: -166.299 Base-Backbone interact. energy: 0.029 local terms energy: -168.192152 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -51.312 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -589.935536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.935536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.404430 (E_RNA) where: Base-Base interactions energy: -426.975 where: short stacking energy: -167.820 Base-Backbone interact. energy: -0.002 local terms energy: -163.426687 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -50.925 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: 10 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -578.879218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.879218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.058440 (E_RNA) where: Base-Base interactions energy: -421.817 where: short stacking energy: -158.435 Base-Backbone interact. energy: -0.005 local terms energy: -157.237031 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -49.161 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: 5, replica: 9 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -581.097118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.097118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.598394 (E_RNA) where: Base-Base interactions energy: -426.456 where: short stacking energy: -164.662 Base-Backbone interact. energy: -0.001 local terms energy: -155.916197 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -570.985590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.985590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.259114 (E_RNA) where: Base-Base interactions energy: -423.453 where: short stacking energy: -157.126 Base-Backbone interact. energy: -0.158 local terms energy: -147.648395 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -48.190 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: 4 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -556.808418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.808418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.061391 (E_RNA) where: Base-Base interactions energy: -410.007 where: short stacking energy: -153.503 Base-Backbone interact. energy: -0.001 local terms energy: -147.052933 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -45.135 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: 7 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -509.695530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.695530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.101626 (E_RNA) where: Base-Base interactions energy: -387.334 where: short stacking energy: -141.274 Base-Backbone interact. energy: -0.898 local terms energy: -121.869234 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -37.183 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: 1 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -482.104221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.104221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.065106 (E_RNA) where: Base-Base interactions energy: -361.976 where: short stacking energy: -140.428 Base-Backbone interact. energy: 0.346 local terms energy: -123.434897 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -37.839 Dist. restrs. and SS energy: 2.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -471.134797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.134797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.489832 (E_RNA) where: Base-Base interactions energy: -369.358 where: short stacking energy: -133.831 Base-Backbone interact. energy: 1.716 local terms energy: -105.190910 where: bonds (distance) C4'-P energy: -16.883 bonds (distance) P-C4' energy: -14.007 flat angles C4'-P-C4' energy: -23.672 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -36.313 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -598.685939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.685939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.191805 (E_RNA) where: Base-Base interactions energy: -431.284 where: short stacking energy: -166.671 Base-Backbone interact. energy: -0.003 local terms energy: -169.687243 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -31.880 flat angles C4'-P-C4' energy: -35.938 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.782 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -597.239606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.239606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.334380 (E_RNA) where: Base-Base interactions energy: -443.845 where: short stacking energy: -172.832 Base-Backbone interact. energy: -0.159 local terms energy: -153.330634 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -587.670434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.670434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.868318 (E_RNA) where: Base-Base interactions energy: -428.211 where: short stacking energy: -164.968 Base-Backbone interact. energy: -0.575 local terms energy: -159.081707 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -49.975 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: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -581.617867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.617867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.215097 (E_RNA) where: Base-Base interactions energy: -427.175 where: short stacking energy: -158.518 Base-Backbone interact. energy: -0.282 local terms energy: -155.269655 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -47.287 Dist. restrs. and SS energy: 0.597 (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: 6 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -580.089066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.089066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.295225 (E_RNA) where: Base-Base interactions energy: -422.756 where: short stacking energy: -164.117 Base-Backbone interact. energy: -0.004 local terms energy: -157.535611 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -32.133 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -577.831213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.831213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.993014 (E_RNA) where: Base-Base interactions energy: -422.304 where: short stacking energy: -163.917 Base-Backbone interact. energy: -0.011 local terms energy: -156.998678 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -27.690 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.320 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -558.651209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.651209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.779633 (E_RNA) where: Base-Base interactions energy: -411.773 where: short stacking energy: -162.451 Base-Backbone interact. energy: -0.003 local terms energy: -147.004276 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -528.831869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.831869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.377460 (E_RNA) where: Base-Base interactions energy: -406.123 where: short stacking energy: -152.682 Base-Backbone interact. energy: -0.870 local terms energy: -122.384117 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -41.172 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: 9, replica: 3 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -495.222224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.222224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.373628 (E_RNA) where: Base-Base interactions energy: -365.614 where: short stacking energy: -133.704 Base-Backbone interact. energy: -0.381 local terms energy: -132.378229 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -32.550 Dist. restrs. and SS energy: 3.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -477.012870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.012870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.346585 (E_RNA) where: Base-Base interactions energy: -353.131 where: short stacking energy: -132.000 Base-Backbone interact. energy: 0.312 local terms energy: -127.528253 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -37.244 Dist. restrs. and SS energy: 3.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -603.988076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.988076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.267868 (E_RNA) where: Base-Base interactions energy: -435.707 where: short stacking energy: -166.080 Base-Backbone interact. energy: -0.001 local terms energy: -168.885249 where: bonds (distance) C4'-P energy: -30.988 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -52.971 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -596.188110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.188110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.192125 (E_RNA) where: Base-Base interactions energy: -442.300 where: short stacking energy: -168.721 Base-Backbone interact. energy: -0.001 local terms energy: -153.891957 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -590.127075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.127075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.480718 (E_RNA) where: Base-Base interactions energy: -434.841 where: short stacking energy: -166.918 Base-Backbone interact. energy: -0.757 local terms energy: -154.882306 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -47.618 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -582.897076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.897076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.372584 (E_RNA) where: Base-Base interactions energy: -433.580 where: short stacking energy: -170.918 Base-Backbone interact. energy: -0.435 local terms energy: -149.357298 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -48.106 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -569.783072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.783072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.199041 (E_RNA) where: Base-Base interactions energy: -429.702 where: short stacking energy: -164.715 Base-Backbone interact. energy: -0.008 local terms energy: -140.488427 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -47.174 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: 4 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -557.696882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.696882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.837538 (E_RNA) where: Base-Base interactions energy: -412.070 where: short stacking energy: -154.722 Base-Backbone interact. energy: -0.001 local terms energy: -145.766248 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -49.614 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: 7, replica: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -560.501131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.501131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.003135 (E_RNA) where: Base-Base interactions energy: -414.565 where: short stacking energy: -160.891 Base-Backbone interact. energy: -0.004 local terms energy: -147.141400 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -521.680263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.680263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.459457 (E_RNA) where: Base-Base interactions energy: -394.762 where: short stacking energy: -144.001 Base-Backbone interact. energy: 2.589 local terms energy: -131.287126 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -37.935 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: 9, replica: 3 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -478.740521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.740521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.624022 (E_RNA) where: Base-Base interactions energy: -370.658 where: short stacking energy: -131.354 Base-Backbone interact. energy: -1.194 local terms energy: -108.772561 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -20.346 flat angles P-C4'-P energy: -8.444 tors. eta vs tors. theta energy: -38.005 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -481.087232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.087232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.200831 (E_RNA) where: Base-Base interactions energy: -367.175 where: short stacking energy: -130.951 Base-Backbone interact. energy: 0.614 local terms energy: -115.639811 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -34.777 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -600.309313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.309313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.503262 (E_RNA) where: Base-Base interactions energy: -441.364 where: short stacking energy: -173.063 Base-Backbone interact. energy: -0.014 local terms energy: -159.124742 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -31.584 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -48.350 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: 10 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -592.264016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.264016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.380421 (E_RNA) where: Base-Base interactions energy: -434.610 where: short stacking energy: -175.365 Base-Backbone interact. energy: -0.001 local terms energy: -157.769578 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -48.675 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: 8 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -589.789350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.789350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.085450 (E_RNA) where: Base-Base interactions energy: -431.372 where: short stacking energy: -171.898 Base-Backbone interact. energy: -0.001 local terms energy: -158.712214 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -50.359 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: 5 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -590.510787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.510787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.853604 (E_RNA) where: Base-Base interactions energy: -439.009 where: short stacking energy: -170.152 Base-Backbone interact. energy: -0.239 local terms energy: -151.605624 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -51.053 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -580.555399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.555399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.661875 (E_RNA) where: Base-Base interactions energy: -424.236 where: short stacking energy: -161.964 Base-Backbone interact. energy: -0.001 local terms energy: -157.424414 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -50.412 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -574.872047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.872047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.066712 (E_RNA) where: Base-Base interactions energy: -414.551 where: short stacking energy: -156.438 Base-Backbone interact. energy: -0.001 local terms energy: -160.514072 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -47.371 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: 9 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -560.906989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.906989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.019441 (E_RNA) where: Base-Base interactions energy: -420.970 where: short stacking energy: -163.314 Base-Backbone interact. energy: -0.021 local terms energy: -140.028211 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -49.774 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: 8, replica: 7 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -519.424182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.424182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.976875 (E_RNA) where: Base-Base interactions energy: -389.954 where: short stacking energy: -146.956 Base-Backbone interact. energy: -0.084 local terms energy: -129.938849 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -38.341 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: 1 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -505.456587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.456587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.097173 (E_RNA) where: Base-Base interactions energy: -383.720 where: short stacking energy: -141.978 Base-Backbone interact. energy: -0.288 local terms energy: -123.089151 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -15.069 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -41.866 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -478.328172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.328172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.350433 (E_RNA) where: Base-Base interactions energy: -365.474 where: short stacking energy: -128.407 Base-Backbone interact. energy: 2.674 local terms energy: -116.549760 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -13.851 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -39.209 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -597.556362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.556362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.809048 (E_RNA) where: Base-Base interactions energy: -434.409 where: short stacking energy: -161.119 Base-Backbone interact. energy: 0.421 local terms energy: -165.147266 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.326 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -590.148698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.148698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.319383 (E_RNA) where: Base-Base interactions energy: -436.104 where: short stacking energy: -169.426 Base-Backbone interact. energy: 0.423 local terms energy: -154.638602 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -47.944 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: 10 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -583.400007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.400007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.542631 (E_RNA) where: Base-Base interactions energy: -427.383 where: short stacking energy: -161.907 Base-Backbone interact. energy: -0.591 local terms energy: -155.568592 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -48.025 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: 5 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -580.237452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.237452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.479049 (E_RNA) where: Base-Base interactions energy: -428.277 where: short stacking energy: -161.014 Base-Backbone interact. energy: -0.002 local terms energy: -152.200629 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -574.835688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.835688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.116316 (E_RNA) where: Base-Base interactions energy: -425.290 where: short stacking energy: -164.800 Base-Backbone interact. energy: -0.028 local terms energy: -151.938647 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -46.574 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.140 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -579.767496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.767496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.885478 (E_RNA) where: Base-Base interactions energy: -427.105 where: short stacking energy: -159.285 Base-Backbone interact. energy: -0.413 local terms energy: -152.368009 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -48.967 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: 9 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -565.583532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.583532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.962896 (E_RNA) where: Base-Base interactions energy: -411.060 where: short stacking energy: -160.439 Base-Backbone interact. energy: -0.003 local terms energy: -154.899308 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -46.578 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: 8, replica: 1 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -510.110160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.110160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.010056 (E_RNA) where: Base-Base interactions energy: -393.655 where: short stacking energy: -149.979 Base-Backbone interact. energy: 4.060 local terms energy: -121.415079 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -17.260 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -38.854 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: 7 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -514.585704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.585704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.905253 (E_RNA) where: Base-Base interactions energy: -388.654 where: short stacking energy: -147.973 Base-Backbone interact. energy: 1.051 local terms energy: -128.302208 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -41.677 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -485.886013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.886013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.218587 (E_RNA) where: Base-Base interactions energy: -355.461 where: short stacking energy: -132.426 Base-Backbone interact. energy: 0.765 local terms energy: -136.522234 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -34.913 Dist. restrs. and SS energy: 5.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -601.251031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.251031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.465406 (E_RNA) where: Base-Base interactions energy: -435.815 where: short stacking energy: -169.532 Base-Backbone interact. energy: -0.016 local terms energy: -166.687995 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -36.362 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.054 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -596.384061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.384061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.920401 (E_RNA) where: Base-Base interactions energy: -431.119 where: short stacking energy: -168.506 Base-Backbone interact. energy: -0.010 local terms energy: -165.791124 where: bonds (distance) C4'-P energy: -31.572 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -50.678 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: 3, replica: 5 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -594.803050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.803050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.401224 (E_RNA) where: Base-Base interactions energy: -435.619 where: short stacking energy: -161.389 Base-Backbone interact. energy: -0.487 local terms energy: -159.294959 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -51.280 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -586.082795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.082795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.544311 (E_RNA) where: Base-Base interactions energy: -435.208 where: short stacking energy: -167.230 Base-Backbone interact. energy: -0.001 local terms energy: -151.335927 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -49.057 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: 5, replica: 4 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -571.504756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.504756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.957531 (E_RNA) where: Base-Base interactions energy: -417.394 where: short stacking energy: -160.026 Base-Backbone interact. energy: -0.000 local terms energy: -154.562975 where: bonds (distance) C4'-P energy: -29.184 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -570.471125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.471125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.118554 (E_RNA) where: Base-Base interactions energy: -420.786 where: short stacking energy: -158.965 Base-Backbone interact. energy: -0.001 local terms energy: -151.575489 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -24.413 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.244 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -516.870364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.870364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.331469 (E_RNA) where: Base-Base interactions energy: -384.991 where: short stacking energy: -134.605 Base-Backbone interact. energy: 0.151 local terms energy: -133.491013 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -39.549 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: 8, replica: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -561.388860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.388860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.710349 (E_RNA) where: Base-Base interactions energy: -420.704 where: short stacking energy: -163.537 Base-Backbone interact. energy: -0.001 local terms energy: -141.006061 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -50.560 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: 9, replica: 7 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -504.792550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.792550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.308465 (E_RNA) where: Base-Base interactions energy: -367.031 where: short stacking energy: -135.214 Base-Backbone interact. energy: -0.346 local terms energy: -138.931788 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -36.248 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -472.260847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.260847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.311963 (E_RNA) where: Base-Base interactions energy: -345.195 where: short stacking energy: -129.730 Base-Backbone interact. energy: -1.056 local terms energy: -134.061619 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -37.363 Dist. restrs. and SS energy: 8.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -602.080992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.080992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.165889 (E_RNA) where: Base-Base interactions energy: -437.133 where: short stacking energy: -165.200 Base-Backbone interact. energy: 0.175 local terms energy: -165.208214 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -50.901 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: 5 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -602.566833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.566833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.740761 (E_RNA) where: Base-Base interactions energy: -431.493 where: short stacking energy: -167.382 Base-Backbone interact. energy: -0.001 local terms energy: -171.246545 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -51.954 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: 8 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -599.502089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.502089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.901462 (E_RNA) where: Base-Base interactions energy: -436.946 where: short stacking energy: -164.085 Base-Backbone interact. energy: -0.156 local terms energy: -162.799018 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -51.576 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: 10 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -590.093885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.093885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.271280 (E_RNA) where: Base-Base interactions energy: -430.058 where: short stacking energy: -167.064 Base-Backbone interact. energy: -0.003 local terms energy: -160.210174 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -50.640 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: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -566.051446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.051446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.429088 (E_RNA) where: Base-Base interactions energy: -416.350 where: short stacking energy: -157.551 Base-Backbone interact. energy: -0.001 local terms energy: -150.078646 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -50.005 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: 6 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -572.484271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.484271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.086315 (E_RNA) where: Base-Base interactions energy: -419.009 where: short stacking energy: -164.498 Base-Backbone interact. energy: -0.041 local terms energy: -156.954074 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.918 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -510.016316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.016316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.242684 (E_RNA) where: Base-Base interactions energy: -385.878 where: short stacking energy: -142.384 Base-Backbone interact. energy: 2.621 local terms energy: -127.985691 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -35.447 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -511.735621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.735621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.270129 (E_RNA) where: Base-Base interactions energy: -381.818 where: short stacking energy: -146.883 Base-Backbone interact. energy: -0.013 local terms energy: -131.438705 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -32.713 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: 175 Temperature: 1.300000 Total energy: -552.001868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.001868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.620190 (E_RNA) where: Base-Base interactions energy: -396.991 where: short stacking energy: -152.589 Base-Backbone interact. energy: -0.029 local terms energy: -155.600315 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -49.031 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: 10, replica: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -488.500259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.500259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.129984 (E_RNA) where: Base-Base interactions energy: -362.006 where: short stacking energy: -140.969 Base-Backbone interact. energy: 1.322 local terms energy: -128.445745 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -38.449 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -598.391361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.391361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.496198 (E_RNA) where: Base-Base interactions energy: -429.806 where: short stacking energy: -165.318 Base-Backbone interact. energy: -0.008 local terms energy: -168.681943 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -48.098 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: 5 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -589.290165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.290165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.891572 (E_RNA) where: Base-Base interactions energy: -435.431 where: short stacking energy: -172.008 Base-Backbone interact. energy: -0.002 local terms energy: -154.458212 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -50.164 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: 3, replica: 8 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -594.005721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.005721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.432791 (E_RNA) where: Base-Base interactions energy: -434.930 where: short stacking energy: -165.169 Base-Backbone interact. energy: -0.008 local terms energy: -159.494510 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -51.138 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -584.886811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.886811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.098745 (E_RNA) where: Base-Base interactions energy: -426.553 where: short stacking energy: -161.346 Base-Backbone interact. energy: -0.240 local terms energy: -158.306464 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -35.433 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -50.811 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: 4 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -567.033159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.033159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.122722 (E_RNA) where: Base-Base interactions energy: -411.752 where: short stacking energy: -157.477 Base-Backbone interact. energy: -0.041 local terms energy: -155.329877 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -569.756888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.756888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.347151 (E_RNA) where: Base-Base interactions energy: -420.820 where: short stacking energy: -163.141 Base-Backbone interact. energy: -0.021 local terms energy: -149.505465 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -48.520 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -506.738265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.738265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.032650 (E_RNA) where: Base-Base interactions energy: -384.469 where: short stacking energy: -140.746 Base-Backbone interact. energy: -0.568 local terms energy: -126.995686 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -40.014 Dist. restrs. and SS energy: 5.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -501.699832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.699832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.562737 (E_RNA) where: Base-Base interactions energy: -363.187 where: short stacking energy: -139.462 Base-Backbone interact. energy: -0.226 local terms energy: -140.149625 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -37.095 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -557.676463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.676463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.990794 (E_RNA) where: Base-Base interactions energy: -413.808 where: short stacking energy: -162.795 Base-Backbone interact. energy: -0.084 local terms energy: -144.099219 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -45.004 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -483.658831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.658831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.888541 (E_RNA) where: Base-Base interactions energy: -352.717 where: short stacking energy: -131.800 Base-Backbone interact. energy: 0.919 local terms energy: -135.254117 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -41.599 Dist. restrs. and SS energy: 3.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -599.659777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.659777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.759173 (E_RNA) where: Base-Base interactions energy: -430.619 where: short stacking energy: -171.303 Base-Backbone interact. energy: -0.146 local terms energy: -169.012221 where: bonds (distance) C4'-P energy: -30.574 bonds (distance) P-C4' energy: -32.486 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -601.175223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.175223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.473976 (E_RNA) where: Base-Base interactions energy: -434.233 where: short stacking energy: -166.791 Base-Backbone interact. energy: -0.577 local terms energy: -166.663386 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -34.939 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -576.814516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.814516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.174019 (E_RNA) where: Base-Base interactions energy: -432.237 where: short stacking energy: -166.036 Base-Backbone interact. energy: -0.001 local terms energy: -144.936631 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -574.077706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.077706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.169413 (E_RNA) where: Base-Base interactions energy: -429.327 where: short stacking energy: -165.896 Base-Backbone interact. energy: -0.001 local terms energy: -144.841865 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -577.189654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.189654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.313427 (E_RNA) where: Base-Base interactions energy: -418.942 where: short stacking energy: -159.268 Base-Backbone interact. energy: -0.000 local terms energy: -158.371175 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -50.679 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: 6, replica: 6 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -572.567659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.567659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.131095 (E_RNA) where: Base-Base interactions energy: -413.230 where: short stacking energy: -154.636 Base-Backbone interact. energy: -0.001 local terms energy: -160.763608 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -47.857 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -514.841701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.841701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.057894 (E_RNA) where: Base-Base interactions energy: -380.926 where: short stacking energy: -141.649 Base-Backbone interact. energy: -0.659 local terms energy: -142.473317 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -42.583 Dist. restrs. and SS energy: 9.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -562.737149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.737149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.075735 (E_RNA) where: Base-Base interactions energy: -411.700 where: short stacking energy: -162.058 Base-Backbone interact. energy: -0.000 local terms energy: -151.375788 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -486.160933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.160933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.332195 (E_RNA) where: Base-Base interactions energy: -366.534 where: short stacking energy: -131.222 Base-Backbone interact. energy: 0.089 local terms energy: -120.887120 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -35.987 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -476.197246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.197246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.582660 (E_RNA) where: Base-Base interactions energy: -356.342 where: short stacking energy: -140.706 Base-Backbone interact. energy: 3.056 local terms energy: -127.296719 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -36.099 Dist. restrs. and SS energy: 4.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -604.359032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.359032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.558153 (E_RNA) where: Base-Base interactions energy: -438.706 where: short stacking energy: -169.098 Base-Backbone interact. energy: -0.005 local terms energy: -165.847482 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -51.353 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -595.234294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.234294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.490039 (E_RNA) where: Base-Base interactions energy: -437.468 where: short stacking energy: -171.744 Base-Backbone interact. energy: -0.008 local terms energy: -158.521519 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -52.140 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -578.744506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.744506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.175736 (E_RNA) where: Base-Base interactions energy: -429.952 where: short stacking energy: -167.778 Base-Backbone interact. energy: -0.006 local terms energy: -149.218430 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -47.816 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: 178 Temperature: 1.050000 Total energy: -590.369755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.369755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.671307 (E_RNA) where: Base-Base interactions energy: -428.879 where: short stacking energy: -164.106 Base-Backbone interact. energy: -0.158 local terms energy: -161.633973 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -50.308 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: 5, replica: 6 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -569.820148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.820148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.868782 (E_RNA) where: Base-Base interactions energy: -422.589 where: short stacking energy: -161.081 Base-Backbone interact. energy: -0.006 local terms energy: -147.273929 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -49.220 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: 6, replica: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -574.643108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.643108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.158521 (E_RNA) where: Base-Base interactions energy: -425.883 where: short stacking energy: -167.564 Base-Backbone interact. energy: -0.001 local terms energy: -149.274388 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -13.653 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -51.226 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -567.795538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.795538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.266382 (E_RNA) where: Base-Base interactions energy: -416.604 where: short stacking energy: -162.677 Base-Backbone interact. energy: -0.001 local terms energy: -151.661659 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -513.662149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.662149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.382665 (E_RNA) where: Base-Base interactions energy: -376.847 where: short stacking energy: -142.371 Base-Backbone interact. energy: -0.443 local terms energy: -142.093289 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -40.038 Dist. restrs. and SS energy: 5.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -511.437190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.437190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.292169 (E_RNA) where: Base-Base interactions energy: -382.107 where: short stacking energy: -137.980 Base-Backbone interact. energy: 6.505 local terms energy: -136.690465 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -41.085 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -467.869395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.869395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.214697 (E_RNA) where: Base-Base interactions energy: -360.975 where: short stacking energy: -122.664 Base-Backbone interact. energy: -0.305 local terms energy: -107.934598 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -11.013 tors. eta vs tors. theta energy: -36.431 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -613.976505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.976505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.187166 (E_RNA) where: Base-Base interactions energy: -445.302 where: short stacking energy: -170.245 Base-Backbone interact. energy: -0.577 local terms energy: -168.341015 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -36.562 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.211 (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: 5 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -584.452721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.452721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.806987 (E_RNA) where: Base-Base interactions energy: -430.406 where: short stacking energy: -165.608 Base-Backbone interact. energy: -0.005 local terms energy: -154.395673 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -47.552 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -583.655072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.655072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.880687 (E_RNA) where: Base-Base interactions energy: -423.982 where: short stacking energy: -160.267 Base-Backbone interact. energy: -0.001 local terms energy: -160.027781 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -590.075802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.075802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.498185 (E_RNA) where: Base-Base interactions energy: -435.165 where: short stacking energy: -161.928 Base-Backbone interact. energy: -0.010 local terms energy: -155.323587 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -34.865 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -50.692 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: 6 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -572.798765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.798765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.434486 (E_RNA) where: Base-Base interactions energy: -424.884 where: short stacking energy: -163.877 Base-Backbone interact. energy: -0.002 local terms energy: -148.548538 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -51.284 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: 6, replica: 10 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -569.784058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.784058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.405983 (E_RNA) where: Base-Base interactions energy: -420.565 where: short stacking energy: -165.030 Base-Backbone interact. energy: -0.004 local terms energy: -149.837231 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -49.328 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: 9 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -576.508683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.508683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.772389 (E_RNA) where: Base-Base interactions energy: -417.295 where: short stacking energy: -159.709 Base-Backbone interact. energy: -0.002 local terms energy: -159.475721 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -49.649 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: 8, replica: 7 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -529.032147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.032147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.368868 (E_RNA) where: Base-Base interactions energy: -389.037 where: short stacking energy: -147.688 Base-Backbone interact. energy: -0.350 local terms energy: -139.981386 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -39.749 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: 1 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -512.113463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.113463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.408889 (E_RNA) where: Base-Base interactions energy: -379.244 where: short stacking energy: -132.604 Base-Backbone interact. energy: -0.064 local terms energy: -133.100423 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -37.931 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: 10, replica: 3 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -467.824467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.824467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.668518 (E_RNA) where: Base-Base interactions energy: -351.917 where: short stacking energy: -128.857 Base-Backbone interact. energy: -0.368 local terms energy: -117.382961 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -21.687 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -37.245 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -601.822582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.822582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.510605 (E_RNA) where: Base-Base interactions energy: -437.956 where: short stacking energy: -172.589 Base-Backbone interact. energy: 0.149 local terms energy: -164.703509 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -28.883 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -604.236118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.236118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.408161 (E_RNA) where: Base-Base interactions energy: -446.623 where: short stacking energy: -174.300 Base-Backbone interact. energy: -0.094 local terms energy: -157.690633 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -51.131 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -594.223607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.223607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.441547 (E_RNA) where: Base-Base interactions energy: -437.295 where: short stacking energy: -170.522 Base-Backbone interact. energy: -0.616 local terms energy: -156.530781 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -48.547 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: 180 Temperature: 1.050000 Total energy: -578.480306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.480306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.841104 (E_RNA) where: Base-Base interactions energy: -424.133 where: short stacking energy: -167.462 Base-Backbone interact. energy: -0.019 local terms energy: -154.688196 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -49.094 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: 5, replica: 10 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -584.375246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.375246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.887287 (E_RNA) where: Base-Base interactions energy: -425.804 where: short stacking energy: -168.994 Base-Backbone interact. energy: -0.001 local terms energy: -159.082331 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -48.383 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: 6 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -575.987874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.987874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.244889 (E_RNA) where: Base-Base interactions energy: -422.813 where: short stacking energy: -160.460 Base-Backbone interact. energy: -0.239 local terms energy: -153.192087 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -568.838810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.838810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.078486 (E_RNA) where: Base-Base interactions energy: -415.964 where: short stacking energy: -159.835 Base-Backbone interact. energy: -0.001 local terms energy: -153.113311 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -48.193 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: 7 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -523.437745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.437745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.148170 (E_RNA) where: Base-Base interactions energy: -387.456 where: short stacking energy: -146.833 Base-Backbone interact. energy: 0.610 local terms energy: -137.302704 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -40.343 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: 1 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -507.873834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.873834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.869642 (E_RNA) where: Base-Base interactions energy: -367.031 where: short stacking energy: -143.130 Base-Backbone interact. energy: 1.012 local terms energy: -145.849970 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -41.802 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: 10, replica: 3 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -487.177654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.177654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.969564 (E_RNA) where: Base-Base interactions energy: -361.110 where: short stacking energy: -139.098 Base-Backbone interact. energy: -0.856 local terms energy: -127.002963 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -35.782 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -603.373686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.373686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.695686 (E_RNA) where: Base-Base interactions energy: -438.832 where: short stacking energy: -170.591 Base-Backbone interact. energy: -0.013 local terms energy: -164.850651 where: bonds (distance) C4'-P energy: -31.496 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -596.650945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.650945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.018854 (E_RNA) where: Base-Base interactions energy: -436.853 where: short stacking energy: -167.310 Base-Backbone interact. energy: -0.006 local terms energy: -160.891656 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -52.603 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -590.383013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.383013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.636307 (E_RNA) where: Base-Base interactions energy: -429.916 where: short stacking energy: -166.348 Base-Backbone interact. energy: -0.001 local terms energy: -160.719477 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -32.855 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -48.186 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: 10 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -581.249599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.249599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.998612 (E_RNA) where: Base-Base interactions energy: -425.750 where: short stacking energy: -163.987 Base-Backbone interact. energy: -0.001 local terms energy: -156.247504 where: bonds (distance) C4'-P energy: -32.383 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -50.126 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: 5, replica: 2 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -577.340092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.340092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.423826 (E_RNA) where: Base-Base interactions energy: -419.248 where: short stacking energy: -160.951 Base-Backbone interact. energy: -0.005 local terms energy: -158.171232 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -48.635 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: 6, replica: 9 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -571.941650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.941650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.160424 (E_RNA) where: Base-Base interactions energy: -419.503 where: short stacking energy: -162.552 Base-Backbone interact. energy: -0.043 local terms energy: -152.613809 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -49.132 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: 7, replica: 6 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -541.121393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.121393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.698552 (E_RNA) where: Base-Base interactions energy: -411.293 where: short stacking energy: -158.161 Base-Backbone interact. energy: 0.186 local terms energy: -131.092205 where: bonds (distance) C4'-P energy: -15.000 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -45.500 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -525.498450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.498450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.276486 (E_RNA) where: Base-Base interactions energy: -385.192 where: short stacking energy: -141.728 Base-Backbone interact. energy: -0.779 local terms energy: -143.305371 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -42.788 Dist. restrs. and SS energy: 3.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -499.045018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.045018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.880632 (E_RNA) where: Base-Base interactions energy: -371.772 where: short stacking energy: -134.225 Base-Backbone interact. energy: -0.609 local terms energy: -127.499503 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -15.037 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -41.110 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -492.055781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.055781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.931843 (E_RNA) where: Base-Base interactions energy: -369.625 where: short stacking energy: -138.000 Base-Backbone interact. energy: 0.746 local terms energy: -124.053074 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -40.151 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: 1, replica: 8 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -605.071897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.071897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.413182 (E_RNA) where: Base-Base interactions energy: -437.697 where: short stacking energy: -171.097 Base-Backbone interact. energy: 0.275 local terms energy: -167.991728 where: bonds (distance) C4'-P energy: -32.378 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -51.724 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -594.817431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.817431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.008622 (E_RNA) where: Base-Base interactions energy: -428.111 where: short stacking energy: -164.465 Base-Backbone interact. energy: -0.001 local terms energy: -166.896769 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -36.040 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -48.470 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -582.791109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.791109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.110546 (E_RNA) where: Base-Base interactions energy: -426.056 where: short stacking energy: -163.106 Base-Backbone interact. energy: -0.322 local terms energy: -156.732872 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -50.963 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -578.421417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.421417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.920218 (E_RNA) where: Base-Base interactions energy: -429.207 where: short stacking energy: -158.766 Base-Backbone interact. energy: -0.000 local terms energy: -149.713119 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -575.251374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.251374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.447163 (E_RNA) where: Base-Base interactions energy: -415.436 where: short stacking energy: -158.816 Base-Backbone interact. energy: -0.026 local terms energy: -159.984949 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -49.574 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: 6, replica: 2 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -569.564278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.564278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.863957 (E_RNA) where: Base-Base interactions energy: -418.885 where: short stacking energy: -156.120 Base-Backbone interact. energy: -0.541 local terms energy: -150.437553 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -47.383 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: 6 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -555.949176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.949176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.488577 (E_RNA) where: Base-Base interactions energy: -405.855 where: short stacking energy: -153.564 Base-Backbone interact. energy: -0.004 local terms energy: -150.629641 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -48.609 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -509.588215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.588215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.617908 (E_RNA) where: Base-Base interactions energy: -383.569 where: short stacking energy: -137.395 Base-Backbone interact. energy: -0.648 local terms energy: -127.400988 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -37.719 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -515.911952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.911952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.997114 (E_RNA) where: Base-Base interactions energy: -400.066 where: short stacking energy: -148.301 Base-Backbone interact. energy: 1.727 local terms energy: -119.658170 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -19.648 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -36.787 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -476.422449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.422449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.429649 (E_RNA) where: Base-Base interactions energy: -351.819 where: short stacking energy: -127.610 Base-Backbone interact. energy: -0.491 local terms energy: -125.119161 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -21.101 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -37.976 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -600.103952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.103952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.638690 (E_RNA) where: Base-Base interactions energy: -440.914 where: short stacking energy: -171.321 Base-Backbone interact. energy: 0.188 local terms energy: -161.483895 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -27.440 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.571 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -594.810708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.810708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.052956 (E_RNA) where: Base-Base interactions energy: -435.802 where: short stacking energy: -167.770 Base-Backbone interact. energy: -0.001 local terms energy: -159.588263 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -588.486938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.486938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.567816 (E_RNA) where: Base-Base interactions energy: -430.987 where: short stacking energy: -163.667 Base-Backbone interact. energy: 0.524 local terms energy: -158.104915 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -50.134 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: 4, replica: 9 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -586.863316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.863316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.151295 (E_RNA) where: Base-Base interactions energy: -424.860 where: short stacking energy: -162.868 Base-Backbone interact. energy: -0.001 local terms energy: -162.290605 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -32.050 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -585.085101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.085101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.434444 (E_RNA) where: Base-Base interactions energy: -431.175 where: short stacking energy: -166.595 Base-Backbone interact. energy: -0.003 local terms energy: -154.256380 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -48.094 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -561.811850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.811850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.038976 (E_RNA) where: Base-Base interactions energy: -405.287 where: short stacking energy: -152.386 Base-Backbone interact. energy: -0.397 local terms energy: -156.355665 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -563.681343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.681343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.031568 (E_RNA) where: Base-Base interactions energy: -412.325 where: short stacking energy: -159.328 Base-Backbone interact. energy: -0.002 local terms energy: -151.704758 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -526.582448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.582448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.595063 (E_RNA) where: Base-Base interactions energy: -395.545 where: short stacking energy: -144.532 Base-Backbone interact. energy: -0.888 local terms energy: -131.162318 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -38.625 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -508.320038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.320038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.712660 (E_RNA) where: Base-Base interactions energy: -375.988 where: short stacking energy: -145.508 Base-Backbone interact. energy: 0.909 local terms energy: -138.633491 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -40.550 Dist. restrs. and SS energy: 5.393 (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: 3 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -478.103719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.103719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.699416 (E_RNA) where: Base-Base interactions energy: -358.348 where: short stacking energy: -133.655 Base-Backbone interact. energy: 1.340 local terms energy: -128.501797 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -36.800 Dist. restrs. and SS energy: 6.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -601.892474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.892474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.000748 (E_RNA) where: Base-Base interactions energy: -439.052 where: short stacking energy: -168.181 Base-Backbone interact. energy: -0.002 local terms energy: -164.626928 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -31.377 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -48.210 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.680 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -595.640826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.640826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.037364 (E_RNA) where: Base-Base interactions energy: -433.980 where: short stacking energy: -170.338 Base-Backbone interact. energy: -0.002 local terms energy: -162.055247 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -51.407 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: 9 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -577.431472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.431472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.826351 (E_RNA) where: Base-Base interactions energy: -424.228 where: short stacking energy: -159.897 Base-Backbone interact. energy: -0.224 local terms energy: -153.374092 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -50.351 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -578.714264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.714264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.230754 (E_RNA) where: Base-Base interactions energy: -426.494 where: short stacking energy: -168.996 Base-Backbone interact. energy: -0.596 local terms energy: -152.140738 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -51.992 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -580.024858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.024858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.164360 (E_RNA) where: Base-Base interactions energy: -421.508 where: short stacking energy: -163.429 Base-Backbone interact. energy: -0.041 local terms energy: -159.167159 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -575.096968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.096968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.365792 (E_RNA) where: Base-Base interactions energy: -412.393 where: short stacking energy: -157.085 Base-Backbone interact. energy: -0.006 local terms energy: -162.966946 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -31.302 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -49.427 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: 7, replica: 7 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -520.634850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.634850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.681323 (E_RNA) where: Base-Base interactions energy: -394.765 where: short stacking energy: -149.422 Base-Backbone interact. energy: 0.515 local terms energy: -127.431108 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -23.768 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -37.495 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -562.283990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.283990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.626403 (E_RNA) where: Base-Base interactions energy: -423.175 where: short stacking energy: -164.077 Base-Backbone interact. energy: -0.479 local terms energy: -138.971935 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -517.514190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.514190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.287907 (E_RNA) where: Base-Base interactions energy: -381.666 where: short stacking energy: -140.988 Base-Backbone interact. energy: -0.624 local terms energy: -137.997712 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -35.489 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: 10, replica: 3 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -454.376435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.376435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.708666 (E_RNA) where: Base-Base interactions energy: -344.028 where: short stacking energy: -126.575 Base-Backbone interact. energy: 5.715 local terms energy: -117.396288 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -17.353 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -36.056 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: 1, replica: 8 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -606.793267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.793267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.954684 (E_RNA) where: Base-Base interactions energy: -433.838 where: short stacking energy: -164.269 Base-Backbone interact. energy: -0.400 local terms energy: -172.717064 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -34.197 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -28.229 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -607.743182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.743182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.053060 (E_RNA) where: Base-Base interactions energy: -439.807 where: short stacking energy: -170.354 Base-Backbone interact. energy: -0.004 local terms energy: -168.242514 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -52.728 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: 9 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -588.827558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.827558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.011233 (E_RNA) where: Base-Base interactions energy: -433.910 where: short stacking energy: -163.526 Base-Backbone interact. energy: -0.021 local terms energy: -155.080028 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -47.780 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: 2 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -587.668930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.668930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.890815 (E_RNA) where: Base-Base interactions energy: -434.642 where: short stacking energy: -165.663 Base-Backbone interact. energy: -0.016 local terms energy: -153.232709 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -48.273 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: 5 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -586.692841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.692841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.679798 (E_RNA) where: Base-Base interactions energy: -424.671 where: short stacking energy: -167.592 Base-Backbone interact. energy: -0.047 local terms energy: -162.962486 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -35.358 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -51.215 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -575.925056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.925056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.109270 (E_RNA) where: Base-Base interactions energy: -422.277 where: short stacking energy: -159.824 Base-Backbone interact. energy: -0.000 local terms energy: -153.831989 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -48.726 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: 7, replica: 7 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -512.341280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.341280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.500672 (E_RNA) where: Base-Base interactions energy: -384.687 where: short stacking energy: -145.263 Base-Backbone interact. energy: 0.135 local terms energy: -130.948862 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -36.350 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: 8, replica: 1 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -512.679953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.679953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.597649 (E_RNA) where: Base-Base interactions energy: -380.239 where: short stacking energy: -142.255 Base-Backbone interact. energy: -1.331 local terms energy: -135.028205 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -38.907 Dist. restrs. and SS energy: 3.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -554.050818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.050818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.324645 (E_RNA) where: Base-Base interactions energy: -409.728 where: short stacking energy: -156.553 Base-Backbone interact. energy: -0.003 local terms energy: -145.694332 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -48.337 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -467.852016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.852016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.892839 (E_RNA) where: Base-Base interactions energy: -362.161 where: short stacking energy: -130.107 Base-Backbone interact. energy: 3.310 local terms energy: -113.041480 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -15.831 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -32.249 Dist. restrs. and SS energy: 4.041 (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: 4 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -612.209081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.209081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.515122 (E_RNA) where: Base-Base interactions energy: -443.561 where: short stacking energy: -171.791 Base-Backbone interact. energy: -0.000 local terms energy: -168.953904 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -51.562 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: 8 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -603.212675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.212675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.440879 (E_RNA) where: Base-Base interactions energy: -440.863 where: short stacking energy: -168.101 Base-Backbone interact. energy: 1.203 local terms energy: -163.988098 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -588.281114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.281114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.788645 (E_RNA) where: Base-Base interactions energy: -425.489 where: short stacking energy: -158.650 Base-Backbone interact. energy: -0.179 local terms energy: -163.121274 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -48.726 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: 9 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -581.789363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.789363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.172446 (E_RNA) where: Base-Base interactions energy: -425.504 where: short stacking energy: -160.249 Base-Backbone interact. energy: -0.001 local terms energy: -156.666853 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -577.241346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.241346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.490455 (E_RNA) where: Base-Base interactions energy: -429.923 where: short stacking energy: -168.566 Base-Backbone interact. energy: -0.004 local terms energy: -147.563818 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -48.835 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: 6, replica: 5 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -571.747941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.747941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.798568 (E_RNA) where: Base-Base interactions energy: -418.196 where: short stacking energy: -162.525 Base-Backbone interact. energy: -0.007 local terms energy: -154.595582 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -50.489 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: 1 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -510.870817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.870817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.335714 (E_RNA) where: Base-Base interactions energy: -384.554 where: short stacking energy: -146.499 Base-Backbone interact. energy: 2.518 local terms energy: -131.300318 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -39.323 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: 8, replica: 7 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -503.317758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.317758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.170106 (E_RNA) where: Base-Base interactions energy: -369.708 where: short stacking energy: -135.155 Base-Backbone interact. energy: -0.647 local terms energy: -136.814601 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -37.087 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: 9, replica: 6 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -552.999160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.999160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.447648 (E_RNA) where: Base-Base interactions energy: -413.625 where: short stacking energy: -159.364 Base-Backbone interact. energy: -0.002 local terms energy: -140.598973 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -45.884 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -458.138085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.138085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.717109 (E_RNA) where: Base-Base interactions energy: -335.802 where: short stacking energy: -114.444 Base-Backbone interact. energy: -0.541 local terms energy: -123.449778 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -30.468 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -605.241678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.241678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.341340 (E_RNA) where: Base-Base interactions energy: -446.342 where: short stacking energy: -171.987 Base-Backbone interact. energy: -0.004 local terms energy: -158.995500 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -50.560 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -589.069019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.069019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.148511 (E_RNA) where: Base-Base interactions energy: -432.521 where: short stacking energy: -162.856 Base-Backbone interact. energy: -0.037 local terms energy: -156.590320 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -589.936376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.936376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.975331 (E_RNA) where: Base-Base interactions energy: -435.316 where: short stacking energy: -166.317 Base-Backbone interact. energy: -0.283 local terms energy: -154.375992 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -585.865765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.865765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.799655 (E_RNA) where: Base-Base interactions energy: -426.344 where: short stacking energy: -165.381 Base-Backbone interact. energy: -0.157 local terms energy: -160.298614 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -580.359342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.359342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.740933 (E_RNA) where: Base-Base interactions energy: -427.256 where: short stacking energy: -169.201 Base-Backbone interact. energy: 0.055 local terms energy: -153.540199 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -569.839032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.839032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.249824 (E_RNA) where: Base-Base interactions energy: -423.193 where: short stacking energy: -160.936 Base-Backbone interact. energy: -0.007 local terms energy: -147.048891 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -520.161963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.161963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.255339 (E_RNA) where: Base-Base interactions energy: -386.860 where: short stacking energy: -142.354 Base-Backbone interact. energy: 0.922 local terms energy: -136.318033 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -40.284 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -568.522904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.522904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.189687 (E_RNA) where: Base-Base interactions energy: -428.488 where: short stacking energy: -161.222 Base-Backbone interact. energy: -0.002 local terms energy: -140.700288 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -48.870 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -507.643381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.643381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.487526 (E_RNA) where: Base-Base interactions energy: -390.638 where: short stacking energy: -145.394 Base-Backbone interact. energy: 0.531 local terms energy: -119.380907 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -14.409 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -37.992 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -452.019821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.019821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.029745 (E_RNA) where: Base-Base interactions energy: -334.951 where: short stacking energy: -116.433 Base-Backbone interact. energy: 0.003 local terms energy: -119.081390 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -35.127 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: 2 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -595.001588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.001588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.306038 (E_RNA) where: Base-Base interactions energy: -435.234 where: short stacking energy: -164.706 Base-Backbone interact. energy: -0.171 local terms energy: -159.901706 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -51.419 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: 2, replica: 4 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -601.635466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.635466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.812556 (E_RNA) where: Base-Base interactions energy: -432.593 where: short stacking energy: -164.899 Base-Backbone interact. energy: -0.160 local terms energy: -169.059800 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -33.403 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -597.741549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.741549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.849996 (E_RNA) where: Base-Base interactions energy: -432.859 where: short stacking energy: -168.434 Base-Backbone interact. energy: -0.011 local terms energy: -165.229108 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.108 (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: 9 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -579.181501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.181501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.618159 (E_RNA) where: Base-Base interactions energy: -426.125 where: short stacking energy: -160.573 Base-Backbone interact. energy: -0.165 local terms energy: -153.327307 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -47.497 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -576.894344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.894344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.443643 (E_RNA) where: Base-Base interactions energy: -424.256 where: short stacking energy: -159.671 Base-Backbone interact. energy: -0.011 local terms energy: -153.176674 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -52.310 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: 10 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -574.668722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.668722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.992193 (E_RNA) where: Base-Base interactions energy: -416.960 where: short stacking energy: -162.146 Base-Backbone interact. energy: -0.002 local terms energy: -158.030038 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -51.494 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: 1 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -524.955599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.955599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.432554 (E_RNA) where: Base-Base interactions energy: -384.863 where: short stacking energy: -144.934 Base-Backbone interact. energy: -1.230 local terms energy: -142.339370 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -40.018 Dist. restrs. and SS energy: 3.477 (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: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -545.658184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.658184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.239153 (E_RNA) where: Base-Base interactions energy: -401.166 where: short stacking energy: -154.885 Base-Backbone interact. energy: -0.002 local terms energy: -145.071035 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -46.813 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -498.781954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.781954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.116720 (E_RNA) where: Base-Base interactions energy: -370.497 where: short stacking energy: -133.389 Base-Backbone interact. energy: 2.044 local terms energy: -132.664317 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -35.508 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -461.513417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.513417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.971211 (E_RNA) where: Base-Base interactions energy: -354.582 where: short stacking energy: -133.421 Base-Backbone interact. energy: 3.208 local terms energy: -113.596475 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -8.512 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -37.331 Dist. restrs. and SS energy: 3.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -598.093981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.093981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.552209 (E_RNA) where: Base-Base interactions energy: -426.553 where: short stacking energy: -165.571 Base-Backbone interact. energy: -0.036 local terms energy: -171.963311 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -32.062 flat angles C4'-P-C4' energy: -35.444 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -51.587 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: 189 Temperature: 0.950000 Total energy: -600.119430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.119430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.456825 (E_RNA) where: Base-Base interactions energy: -432.646 where: short stacking energy: -167.435 Base-Backbone interact. energy: -0.197 local terms energy: -167.613407 where: bonds (distance) C4'-P energy: -30.918 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -49.715 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: 4 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -592.679467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.679467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.937942 (E_RNA) where: Base-Base interactions energy: -433.515 where: short stacking energy: -166.230 Base-Backbone interact. energy: -0.002 local terms energy: -159.421348 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -49.485 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -583.026689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.026689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.564245 (E_RNA) where: Base-Base interactions energy: -428.641 where: short stacking energy: -158.286 Base-Backbone interact. energy: 0.909 local terms energy: -155.832334 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -567.548316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.548316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.679588 (E_RNA) where: Base-Base interactions energy: -420.766 where: short stacking energy: -159.736 Base-Backbone interact. energy: -0.003 local terms energy: -146.910796 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -50.094 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: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -573.100347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.100347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.388564 (E_RNA) where: Base-Base interactions energy: -429.607 where: short stacking energy: -165.156 Base-Backbone interact. energy: -0.043 local terms energy: -143.739339 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -48.238 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: 1 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -534.303949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.303949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.355027 (E_RNA) where: Base-Base interactions energy: -398.302 where: short stacking energy: -147.566 Base-Backbone interact. energy: -1.070 local terms energy: -135.982320 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -16.281 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -39.959 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -544.092470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.092470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.646551 (E_RNA) where: Base-Base interactions energy: -401.970 where: short stacking energy: -154.216 Base-Backbone interact. energy: -0.012 local terms energy: -143.362898 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -488.774862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.774862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.963754 (E_RNA) where: Base-Base interactions energy: -365.371 where: short stacking energy: -130.153 Base-Backbone interact. energy: -0.421 local terms energy: -125.171693 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -13.414 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -37.818 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -479.312766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.312766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.642704 (E_RNA) where: Base-Base interactions energy: -353.930 where: short stacking energy: -127.831 Base-Backbone interact. energy: 1.930 local terms energy: -128.642224 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -38.118 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -603.567766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.567766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.722233 (E_RNA) where: Base-Base interactions energy: -435.189 where: short stacking energy: -168.671 Base-Backbone interact. energy: -0.001 local terms energy: -168.532171 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -29.654 tors. eta vs tors. theta energy: -52.940 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: 2 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -596.178345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.178345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.313064 (E_RNA) where: Base-Base interactions energy: -442.676 where: short stacking energy: -169.695 Base-Backbone interact. energy: -0.058 local terms energy: -153.579600 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -584.705370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.705370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.732800 (E_RNA) where: Base-Base interactions energy: -428.810 where: short stacking energy: -165.108 Base-Backbone interact. energy: -0.006 local terms energy: -155.916814 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -593.152625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.152625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.256393 (E_RNA) where: Base-Base interactions energy: -442.677 where: short stacking energy: -171.743 Base-Backbone interact. energy: -0.123 local terms energy: -150.456562 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -31.604 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -48.169 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: 10 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -581.091193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.091193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.395822 (E_RNA) where: Base-Base interactions energy: -429.496 where: short stacking energy: -164.988 Base-Backbone interact. energy: -0.004 local terms energy: -151.896127 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -31.451 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -562.986502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.986502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.390060 (E_RNA) where: Base-Base interactions energy: -411.679 where: short stacking energy: -154.897 Base-Backbone interact. energy: -0.042 local terms energy: -151.668416 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -47.872 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: 6 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -551.624820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.624820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.359661 (E_RNA) where: Base-Base interactions energy: -404.187 where: short stacking energy: -158.970 Base-Backbone interact. energy: -0.004 local terms energy: -148.430959 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -44.626 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -521.486964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.486964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.722986 (E_RNA) where: Base-Base interactions energy: -377.916 where: short stacking energy: -140.707 Base-Backbone interact. energy: 0.284 local terms energy: -147.090829 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -42.095 Dist. restrs. and SS energy: 3.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -491.165871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.165871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.919924 (E_RNA) where: Base-Base interactions energy: -359.685 where: short stacking energy: -133.202 Base-Backbone interact. energy: 3.468 local terms energy: -137.703015 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -39.711 Dist. restrs. and SS energy: 2.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -453.823019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.823019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.646552 (E_RNA) where: Base-Base interactions energy: -349.733 where: short stacking energy: -120.640 Base-Backbone interact. energy: 1.791 local terms energy: -110.974121 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -15.980 flat angles P-C4'-P energy: -9.256 tors. eta vs tors. theta energy: -35.970 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.269 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -615.380761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.380761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.808509 (E_RNA) where: Base-Base interactions energy: -449.659 where: short stacking energy: -174.585 Base-Backbone interact. energy: -0.000 local terms energy: -166.588212 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -36.293 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -51.806 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -606.885326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.885326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.005034 (E_RNA) where: Base-Base interactions energy: -436.202 where: short stacking energy: -170.931 Base-Backbone interact. energy: -0.011 local terms energy: -170.792238 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -52.163 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: 3, replica: 2 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -589.920072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.920072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.457460 (E_RNA) where: Base-Base interactions energy: -423.846 where: short stacking energy: -162.633 Base-Backbone interact. energy: -0.010 local terms energy: -166.601973 where: bonds (distance) C4'-P energy: -33.909 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -49.769 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: 4, replica: 4 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -583.123170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.123170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.982482 (E_RNA) where: Base-Base interactions energy: -423.922 where: short stacking energy: -164.056 Base-Backbone interact. energy: -0.177 local terms energy: -159.883380 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -33.282 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -50.227 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -577.271329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.271329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.819500 (E_RNA) where: Base-Base interactions energy: -430.898 where: short stacking energy: -167.817 Base-Backbone interact. energy: -0.242 local terms energy: -146.680027 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -48.893 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: 9 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -562.484270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.484270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.089639 (E_RNA) where: Base-Base interactions energy: -414.926 where: short stacking energy: -157.863 Base-Backbone interact. energy: -0.582 local terms energy: -147.581921 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -46.922 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: 6 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -563.634840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.634840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.797257 (E_RNA) where: Base-Base interactions energy: -410.992 where: short stacking energy: -158.246 Base-Backbone interact. energy: -0.000 local terms energy: -154.200213 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.395 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -472.094100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.094100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.439720 (E_RNA) where: Base-Base interactions energy: -352.654 where: short stacking energy: -128.258 Base-Backbone interact. energy: 0.133 local terms energy: -123.918933 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -34.745 Dist. restrs. and SS energy: 4.346 (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: 1 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -509.589487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.589487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.105818 (E_RNA) where: Base-Base interactions energy: -377.532 where: short stacking energy: -140.395 Base-Backbone interact. energy: -0.754 local terms energy: -137.819370 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -35.252 Dist. restrs. and SS energy: 6.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -474.752550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.752550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.038780 (E_RNA) where: Base-Base interactions energy: -345.378 where: short stacking energy: -137.604 Base-Backbone interact. energy: -0.919 local terms energy: -131.742197 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -36.421 Dist. restrs. and SS energy: 3.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -605.546183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.546183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.601329 (E_RNA) where: Base-Base interactions energy: -445.535 where: short stacking energy: -173.178 Base-Backbone interact. energy: -0.041 local terms energy: -160.025822 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -34.268 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -52.648 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: 8 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -602.323159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.323159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.747129 (E_RNA) where: Base-Base interactions energy: -432.362 where: short stacking energy: -163.054 Base-Backbone interact. energy: -0.000 local terms energy: -170.384999 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -32.572 flat angles C4'-P-C4' energy: -37.337 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -52.438 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: 4 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -588.454913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.454913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.785491 (E_RNA) where: Base-Base interactions energy: -434.762 where: short stacking energy: -165.970 Base-Backbone interact. energy: -0.122 local terms energy: -153.901438 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -51.518 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -582.226741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.226741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.644922 (E_RNA) where: Base-Base interactions energy: -429.737 where: short stacking energy: -161.617 Base-Backbone interact. energy: -0.033 local terms energy: -152.875041 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -49.027 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: 192 Temperature: 1.100000 Total energy: -572.616146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.616146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.037425 (E_RNA) where: Base-Base interactions energy: -414.525 where: short stacking energy: -157.482 Base-Backbone interact. energy: -0.004 local terms energy: -158.508391 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -574.119188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.119188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.204997 (E_RNA) where: Base-Base interactions energy: -423.372 where: short stacking energy: -161.293 Base-Backbone interact. energy: -0.008 local terms energy: -150.824879 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -49.840 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: 7, replica: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -544.966154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.966154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.408450 (E_RNA) where: Base-Base interactions energy: -402.046 where: short stacking energy: -156.238 Base-Backbone interact. energy: -0.002 local terms energy: -144.859175 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -44.043 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.498 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -453.496474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.496474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.498071 (E_RNA) where: Base-Base interactions energy: -336.078 where: short stacking energy: -118.200 Base-Backbone interact. energy: -0.320 local terms energy: -125.100777 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -35.010 Dist. restrs. and SS energy: 8.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -513.522221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.522221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.651736 (E_RNA) where: Base-Base interactions energy: -397.613 where: short stacking energy: -148.937 Base-Backbone interact. energy: 4.617 local terms energy: -121.655541 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -36.320 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: 10, replica: 3 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -472.543238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.543238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.683824 (E_RNA) where: Base-Base interactions energy: -351.570 where: short stacking energy: -125.508 Base-Backbone interact. energy: 0.622 local terms energy: -124.735231 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -33.168 Dist. restrs. and SS energy: 3.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -611.448289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.448289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.504417 (E_RNA) where: Base-Base interactions energy: -437.703 where: short stacking energy: -165.936 Base-Backbone interact. energy: -0.083 local terms energy: -173.717519 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -34.651 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -49.833 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: 4 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -605.394286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.394286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.505540 (E_RNA) where: Base-Base interactions energy: -436.759 where: short stacking energy: -165.830 Base-Backbone interact. energy: -0.003 local terms energy: -168.743366 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -35.194 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -27.748 tors. eta vs tors. theta energy: -50.934 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -591.018000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.018000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.164183 (E_RNA) where: Base-Base interactions energy: -423.888 where: short stacking energy: -165.341 Base-Backbone interact. energy: -0.002 local terms energy: -168.195118 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -35.056 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -52.283 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -586.857684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.857684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.180371 (E_RNA) where: Base-Base interactions energy: -435.304 where: short stacking energy: -166.612 Base-Backbone interact. energy: -0.174 local terms energy: -151.702428 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -567.911264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.911264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.097610 (E_RNA) where: Base-Base interactions energy: -423.745 where: short stacking energy: -167.154 Base-Backbone interact. energy: -0.282 local terms energy: -144.070668 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -50.117 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: 6, replica: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -562.860950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.860950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.292755 (E_RNA) where: Base-Base interactions energy: -416.000 where: short stacking energy: -158.509 Base-Backbone interact. energy: -0.003 local terms energy: -148.178989 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -577.878939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.878939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.162889 (E_RNA) where: Base-Base interactions energy: -425.860 where: short stacking energy: -173.239 Base-Backbone interact. energy: -0.622 local terms energy: -151.681657 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -47.540 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: 8, replica: 1 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -523.571048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.571048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.724904 (E_RNA) where: Base-Base interactions energy: -388.824 where: short stacking energy: -143.104 Base-Backbone interact. energy: 3.870 local terms energy: -139.770642 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -42.945 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -470.818554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.818554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.840210 (E_RNA) where: Base-Base interactions energy: -347.162 where: short stacking energy: -124.592 Base-Backbone interact. energy: -0.085 local terms energy: -128.592698 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -31.979 Dist. restrs. and SS energy: 5.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -470.003071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.003071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.975810 (E_RNA) where: Base-Base interactions energy: -350.170 where: short stacking energy: -134.112 Base-Backbone interact. energy: -0.145 local terms energy: -123.661314 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -36.048 Dist. restrs. and SS energy: 3.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -597.832431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.832431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.013728 (E_RNA) where: Base-Base interactions energy: -438.364 where: short stacking energy: -167.944 Base-Backbone interact. energy: -0.244 local terms energy: -159.405223 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -52.044 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -599.333851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.333851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.438677 (E_RNA) where: Base-Base interactions energy: -432.645 where: short stacking energy: -169.438 Base-Backbone interact. energy: -0.043 local terms energy: -166.750417 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -51.759 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -606.682023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.682023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.796434 (E_RNA) where: Base-Base interactions energy: -440.634 where: short stacking energy: -173.261 Base-Backbone interact. energy: -0.043 local terms energy: -166.119383 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -50.155 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -579.216443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.216443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.554111 (E_RNA) where: Base-Base interactions energy: -427.639 where: short stacking energy: -161.010 Base-Backbone interact. energy: -0.044 local terms energy: -152.471336 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -33.080 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -47.796 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -566.372439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.372439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.953278 (E_RNA) where: Base-Base interactions energy: -422.102 where: short stacking energy: -162.556 Base-Backbone interact. energy: -0.578 local terms energy: -145.782389 where: bonds (distance) C4'-P energy: -29.239 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -47.332 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.509 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -568.160508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.160508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.534570 (E_RNA) where: Base-Base interactions energy: -415.680 where: short stacking energy: -156.873 Base-Backbone interact. energy: -0.123 local terms energy: -152.731506 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -46.280 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: 10 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -556.514630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.514630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.825208 (E_RNA) where: Base-Base interactions energy: -415.155 where: short stacking energy: -157.057 Base-Backbone interact. energy: -0.021 local terms energy: -141.648979 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -49.535 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: 1 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -545.236453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.236453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.475624 (E_RNA) where: Base-Base interactions energy: -410.102 where: short stacking energy: -159.408 Base-Backbone interact. energy: 3.631 local terms energy: -140.005038 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -42.017 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -483.767834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.767834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.017572 (E_RNA) where: Base-Base interactions energy: -365.495 where: short stacking energy: -135.603 Base-Backbone interact. energy: -1.343 local terms energy: -121.179902 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -32.851 Dist. restrs. and SS energy: 4.250 (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: 7 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -454.742959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.742959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.509907 (E_RNA) where: Base-Base interactions energy: -339.215 where: short stacking energy: -125.623 Base-Backbone interact. energy: 0.352 local terms energy: -123.646739 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -21.253 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -33.924 Dist. restrs. and SS energy: 7.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -600.064035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.064035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.411267 (E_RNA) where: Base-Base interactions energy: -429.705 where: short stacking energy: -159.698 Base-Backbone interact. energy: -0.041 local terms energy: -170.665575 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -51.963 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: 2, replica: 2 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -595.014980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.014980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.346377 (E_RNA) where: Base-Base interactions energy: -437.887 where: short stacking energy: -167.947 Base-Backbone interact. energy: -0.092 local terms energy: -157.368128 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -17.941 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -49.529 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: 4 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -597.952109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.952109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.408531 (E_RNA) where: Base-Base interactions energy: -433.343 where: short stacking energy: -164.281 Base-Backbone interact. energy: -0.001 local terms energy: -165.064660 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -51.472 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -583.556587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.556587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.878675 (E_RNA) where: Base-Base interactions energy: -428.573 where: short stacking energy: -168.159 Base-Backbone interact. energy: -0.001 local terms energy: -156.575403 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.270 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -566.279324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.279324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.462386 (E_RNA) where: Base-Base interactions energy: -423.046 where: short stacking energy: -159.516 Base-Backbone interact. energy: -0.002 local terms energy: -145.792169 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -47.503 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.378 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -571.399618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.399618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.796146 (E_RNA) where: Base-Base interactions energy: -422.576 where: short stacking energy: -158.003 Base-Backbone interact. energy: -0.048 local terms energy: -149.172797 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -47.899 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -559.507732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.507732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.880613 (E_RNA) where: Base-Base interactions energy: -413.062 where: short stacking energy: -160.568 Base-Backbone interact. energy: -0.003 local terms energy: -146.815319 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -528.850975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.850975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.487704 (E_RNA) where: Base-Base interactions energy: -388.605 where: short stacking energy: -151.500 Base-Backbone interact. energy: 0.487 local terms energy: -141.369089 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -42.410 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: 3 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -489.879739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.879739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.650014 (E_RNA) where: Base-Base interactions energy: -357.805 where: short stacking energy: -131.467 Base-Backbone interact. energy: -0.503 local terms energy: -133.341173 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -36.683 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -465.495490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.495490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.464552 (E_RNA) where: Base-Base interactions energy: -360.929 where: short stacking energy: -130.832 Base-Backbone interact. energy: 0.678 local terms energy: -107.213193 where: bonds (distance) C4'-P energy: -14.263 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -21.532 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -36.450 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -598.847725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.847725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.085858 (E_RNA) where: Base-Base interactions energy: -433.719 where: short stacking energy: -164.522 Base-Backbone interact. energy: -0.001 local terms energy: -165.365807 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -33.782 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -49.366 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: 5 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -597.435148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.435148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.965149 (E_RNA) where: Base-Base interactions energy: -435.646 where: short stacking energy: -165.360 Base-Backbone interact. energy: -0.065 local terms energy: -162.254133 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -50.940 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: 3, replica: 8 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -593.967372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.967372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.503574 (E_RNA) where: Base-Base interactions energy: -427.821 where: short stacking energy: -161.528 Base-Backbone interact. energy: -0.001 local terms energy: -167.014756 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -35.994 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -52.054 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -582.189471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.189471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.555939 (E_RNA) where: Base-Base interactions energy: -431.171 where: short stacking energy: -164.664 Base-Backbone interact. energy: -0.002 local terms energy: -151.383452 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -579.768094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.768094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.239538 (E_RNA) where: Base-Base interactions energy: -423.083 where: short stacking energy: -159.067 Base-Backbone interact. energy: -0.008 local terms energy: -157.147956 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -48.445 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: 6, replica: 6 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -565.877697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.877697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.423318 (E_RNA) where: Base-Base interactions energy: -431.973 where: short stacking energy: -167.468 Base-Backbone interact. energy: -0.295 local terms energy: -136.723085 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -16.857 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.567 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -571.726805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.726805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.987483 (E_RNA) where: Base-Base interactions energy: -422.723 where: short stacking energy: -165.729 Base-Backbone interact. energy: -0.285 local terms energy: -148.980040 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -49.302 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: 8, replica: 1 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -541.720427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.720427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.125588 (E_RNA) where: Base-Base interactions energy: -400.476 where: short stacking energy: -147.055 Base-Backbone interact. energy: -1.302 local terms energy: -140.346933 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -38.064 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: 9, replica: 7 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -483.848102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.848102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.248525 (E_RNA) where: Base-Base interactions energy: -357.518 where: short stacking energy: -131.487 Base-Backbone interact. energy: 0.546 local terms energy: -130.276465 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -17.658 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -37.287 Dist. restrs. and SS energy: 3.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -460.860448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.860448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.513375 (E_RNA) where: Base-Base interactions energy: -339.635 where: short stacking energy: -132.249 Base-Backbone interact. energy: -0.078 local terms energy: -123.799851 where: bonds (distance) C4'-P energy: -26.957 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -33.574 Dist. restrs. and SS energy: 2.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -591.325330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.325330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.819758 (E_RNA) where: Base-Base interactions energy: -437.366 where: short stacking energy: -168.396 Base-Backbone interact. energy: -0.066 local terms energy: -154.388316 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -46.756 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -603.421642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.421642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.637541 (E_RNA) where: Base-Base interactions energy: -434.986 where: short stacking energy: -169.291 Base-Backbone interact. energy: -0.122 local terms energy: -170.288361 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.759 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -594.458066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.458066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.903368 (E_RNA) where: Base-Base interactions energy: -426.455 where: short stacking energy: -162.201 Base-Backbone interact. energy: -0.003 local terms energy: -168.445610 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -51.948 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: 4, replica: 9 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -587.730284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.730284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.064840 (E_RNA) where: Base-Base interactions energy: -432.566 where: short stacking energy: -168.380 Base-Backbone interact. energy: -0.182 local terms energy: -155.317495 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -581.221446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.221446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.674045 (E_RNA) where: Base-Base interactions energy: -424.245 where: short stacking energy: -161.936 Base-Backbone interact. energy: -0.000 local terms energy: -157.428764 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -47.231 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -567.451277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.451277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.802329 (E_RNA) where: Base-Base interactions energy: -414.882 where: short stacking energy: -160.984 Base-Backbone interact. energy: -0.251 local terms energy: -152.925088 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -49.697 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -569.173019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.173019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.825389 (E_RNA) where: Base-Base interactions energy: -414.462 where: short stacking energy: -160.766 Base-Backbone interact. energy: -0.023 local terms energy: -155.340993 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -46.911 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -538.059961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.059961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.409129 (E_RNA) where: Base-Base interactions energy: -401.305 where: short stacking energy: -145.711 Base-Backbone interact. energy: 3.855 local terms energy: -140.959815 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -43.383 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: 9, replica: 7 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -486.961987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.961987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.523015 (E_RNA) where: Base-Base interactions energy: -362.325 where: short stacking energy: -137.003 Base-Backbone interact. energy: -0.424 local terms energy: -125.774542 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -34.452 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -480.521820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.521820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.790152 (E_RNA) where: Base-Base interactions energy: -355.346 where: short stacking energy: -126.121 Base-Backbone interact. energy: 0.037 local terms energy: -130.481496 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -34.470 Dist. restrs. and SS energy: 5.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -606.287145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.287145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.792230 (E_RNA) where: Base-Base interactions energy: -442.033 where: short stacking energy: -168.734 Base-Backbone interact. energy: -0.239 local terms energy: -164.520610 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -35.165 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -50.596 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: 2 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -584.821538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.821538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.025651 (E_RNA) where: Base-Base interactions energy: -432.582 where: short stacking energy: -169.146 Base-Backbone interact. energy: -0.176 local terms energy: -152.795900 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -46.644 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -597.466525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.466525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.205778 (E_RNA) where: Base-Base interactions energy: -438.060 where: short stacking energy: -174.199 Base-Backbone interact. energy: -0.011 local terms energy: -160.592911 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -586.540889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.540889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.907760 (E_RNA) where: Base-Base interactions energy: -429.808 where: short stacking energy: -163.924 Base-Backbone interact. energy: -0.003 local terms energy: -157.097199 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -50.484 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -578.210770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.210770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.323955 (E_RNA) where: Base-Base interactions energy: -427.534 where: short stacking energy: -162.418 Base-Backbone interact. energy: -0.000 local terms energy: -150.789751 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -568.482688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.482688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.577276 (E_RNA) where: Base-Base interactions energy: -427.868 where: short stacking energy: -163.086 Base-Backbone interact. energy: -0.361 local terms energy: -144.223199 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.876 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -563.499211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.499211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.531483 (E_RNA) where: Base-Base interactions energy: -416.449 where: short stacking energy: -158.769 Base-Backbone interact. energy: -0.006 local terms energy: -147.077234 where: bonds (distance) C4'-P energy: -12.949 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -48.746 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: 8, replica: 1 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -530.654056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.654056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.239501 (E_RNA) where: Base-Base interactions energy: -394.233 where: short stacking energy: -145.727 Base-Backbone interact. energy: -0.698 local terms energy: -137.308275 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -40.008 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -490.106186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.106186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.185499 (E_RNA) where: Base-Base interactions energy: -357.000 where: short stacking energy: -136.176 Base-Backbone interact. energy: 0.873 local terms energy: -142.058074 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -37.729 Dist. restrs. and SS energy: 8.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -485.667287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.667287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.054011 (E_RNA) where: Base-Base interactions energy: -368.008 where: short stacking energy: -138.112 Base-Backbone interact. energy: -0.433 local terms energy: -119.613132 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -16.341 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -35.252 Dist. restrs. and SS energy: 2.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -609.602127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.602127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.657637 (E_RNA) where: Base-Base interactions energy: -439.213 where: short stacking energy: -170.986 Base-Backbone interact. energy: -0.002 local terms energy: -170.442829 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -32.433 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -51.958 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: 5 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -594.383636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.383636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.861872 (E_RNA) where: Base-Base interactions energy: -426.090 where: short stacking energy: -165.164 Base-Backbone interact. energy: -0.020 local terms energy: -169.407669 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -35.766 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.478 (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: 199 Temperature: 1.000000 Total energy: -586.509198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.509198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.636446 (E_RNA) where: Base-Base interactions energy: -428.862 where: short stacking energy: -162.906 Base-Backbone interact. energy: -0.008 local terms energy: -157.766859 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -582.684374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.684374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.172588 (E_RNA) where: Base-Base interactions energy: -432.602 where: short stacking energy: -166.872 Base-Backbone interact. energy: -0.000 local terms energy: -150.569714 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -51.378 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: 199 Temperature: 1.100000 Total energy: -579.365982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.365982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.578138 (E_RNA) where: Base-Base interactions energy: -423.003 where: short stacking energy: -161.651 Base-Backbone interact. energy: -0.242 local terms energy: -156.333102 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -49.429 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: 10 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -563.760564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.760564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.066694 (E_RNA) where: Base-Base interactions energy: -418.468 where: short stacking energy: -160.166 Base-Backbone interact. energy: 2.357 local terms energy: -147.954928 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -548.891820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.891820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.378387 (E_RNA) where: Base-Base interactions energy: -418.242 where: short stacking energy: -158.483 Base-Backbone interact. energy: -0.011 local terms energy: -134.766669 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -16.063 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -46.307 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.642 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -522.205133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.205133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.426176 (E_RNA) where: Base-Base interactions energy: -394.165 where: short stacking energy: -149.834 Base-Backbone interact. energy: -1.321 local terms energy: -127.939647 where: bonds (distance) C4'-P energy: -15.922 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -40.606 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: 3 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -480.436355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.436355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.679039 (E_RNA) where: Base-Base interactions energy: -362.329 where: short stacking energy: -129.993 Base-Backbone interact. energy: -0.276 local terms energy: -119.073918 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -37.640 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -488.937503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.937503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.618790 (E_RNA) where: Base-Base interactions energy: -369.010 where: short stacking energy: -140.858 Base-Backbone interact. energy: 0.231 local terms energy: -122.839531 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -37.741 Dist. restrs. and SS energy: 2.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -600.917174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.917174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.924529 (E_RNA) where: Base-Base interactions energy: -438.226 where: short stacking energy: -169.113 Base-Backbone interact. energy: -0.002 local terms energy: -163.647822 where: bonds (distance) C4'-P energy: -31.331 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -48.225 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -603.589201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.589201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.821419 (E_RNA) where: Base-Base interactions energy: -441.740 where: short stacking energy: -166.727 Base-Backbone interact. energy: -0.000 local terms energy: -162.081276 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -53.393 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -585.134611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.134611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.183075 (E_RNA) where: Base-Base interactions energy: -433.294 where: short stacking energy: -165.626 Base-Backbone interact. energy: -0.002 local terms energy: -152.414934 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -580.945888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.945888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.345821 (E_RNA) where: Base-Base interactions energy: -425.905 where: short stacking energy: -164.694 Base-Backbone interact. energy: -0.005 local terms energy: -155.436551 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -32.388 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -50.529 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: 5, replica: 10 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -567.869394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.869394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.291414 (E_RNA) where: Base-Base interactions energy: -421.602 where: short stacking energy: -158.492 Base-Backbone interact. energy: -0.001 local terms energy: -146.688912 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -568.476081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.476081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.720008 (E_RNA) where: Base-Base interactions energy: -420.979 where: short stacking energy: -160.166 Base-Backbone interact. energy: 0.697 local terms energy: -148.438569 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -50.740 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: 7, replica: 1 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -532.407416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.407416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.725100 (E_RNA) where: Base-Base interactions energy: -390.807 where: short stacking energy: -142.823 Base-Backbone interact. energy: 0.896 local terms energy: -142.814068 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -38.270 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: 8, replica: 6 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -548.081885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.081885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.456894 (E_RNA) where: Base-Base interactions energy: -407.266 where: short stacking energy: -156.868 Base-Backbone interact. energy: -0.029 local terms energy: -141.807751 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -46.758 Dist. restrs. and SS energy: 0.375 (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: 3 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -487.657508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.657508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.358138 (E_RNA) where: Base-Base interactions energy: -358.648 where: short stacking energy: -128.979 Base-Backbone interact. energy: -1.269 local terms energy: -130.441515 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -36.426 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -480.198227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.198227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.747982 (E_RNA) where: Base-Base interactions energy: -368.191 where: short stacking energy: -128.578 Base-Backbone interact. energy: -0.812 local terms energy: -113.745692 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -38.619 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -607.154274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.154274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.369924 (E_RNA) where: Base-Base interactions energy: -440.300 where: short stacking energy: -168.123 Base-Backbone interact. energy: -0.000 local terms energy: -167.069720 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -53.299 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -605.182924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.182924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.386542 (E_RNA) where: Base-Base interactions energy: -436.587 where: short stacking energy: -168.727 Base-Backbone interact. energy: -0.211 local terms energy: -168.839055 where: bonds (distance) C4'-P energy: -32.415 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -34.985 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -51.531 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -593.592660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.592660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.731771 (E_RNA) where: Base-Base interactions energy: -431.554 where: short stacking energy: -162.620 Base-Backbone interact. energy: -0.001 local terms energy: -162.176743 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -592.754263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.754263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.931991 (E_RNA) where: Base-Base interactions energy: -441.003 where: short stacking energy: -172.612 Base-Backbone interact. energy: -0.000 local terms energy: -151.928819 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -47.194 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: 5, replica: 4 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -570.497498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.497498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.657055 (E_RNA) where: Base-Base interactions energy: -421.722 where: short stacking energy: -163.002 Base-Backbone interact. energy: -0.005 local terms energy: -148.930026 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -48.423 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: 9 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -579.052377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.052377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.522584 (E_RNA) where: Base-Base interactions energy: -423.658 where: short stacking energy: -167.870 Base-Backbone interact. energy: -0.001 local terms energy: -155.863914 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -526.558420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.558420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.167606 (E_RNA) where: Base-Base interactions energy: -397.562 where: short stacking energy: -155.206 Base-Backbone interact. energy: 0.923 local terms energy: -131.528128 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -39.468 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -540.828504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.828504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.628675 (E_RNA) where: Base-Base interactions energy: -402.658 where: short stacking energy: -153.590 Base-Backbone interact. energy: 1.194 local terms energy: -140.972837 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -43.568 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -468.009584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.009584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.482732 (E_RNA) where: Base-Base interactions energy: -359.916 where: short stacking energy: -133.315 Base-Backbone interact. energy: 2.390 local terms energy: -120.957172 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -32.953 Dist. restrs. and SS energy: 10.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -471.946496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.946496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.487644 (E_RNA) where: Base-Base interactions energy: -358.675 where: short stacking energy: -131.786 Base-Backbone interact. energy: -1.007 local terms energy: -113.805556 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -33.666 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -613.376020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.376020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.931334 (E_RNA) where: Base-Base interactions energy: -438.488 where: short stacking energy: -171.064 Base-Backbone interact. energy: -0.000 local terms energy: -176.674643 where: bonds (distance) C4'-P energy: -32.251 bonds (distance) P-C4' energy: -34.306 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.231 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -595.008143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.008143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.238321 (E_RNA) where: Base-Base interactions energy: -432.618 where: short stacking energy: -165.220 Base-Backbone interact. energy: -0.041 local terms energy: -162.579241 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -35.414 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -49.279 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: 202 Temperature: 1.000000 Total energy: -607.137620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.137620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.332924 (E_RNA) where: Base-Base interactions energy: -452.941 where: short stacking energy: -173.927 Base-Backbone interact. energy: -0.041 local terms energy: -154.350388 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -51.459 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: 2 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -587.889622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.889622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.254760 (E_RNA) where: Base-Base interactions energy: -432.187 where: short stacking energy: -166.817 Base-Backbone interact. energy: -0.004 local terms energy: -156.063961 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -48.172 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -581.668678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.668678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.055923 (E_RNA) where: Base-Base interactions energy: -429.222 where: short stacking energy: -171.393 Base-Backbone interact. energy: -0.143 local terms energy: -152.691491 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -570.635488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.635488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.757284 (E_RNA) where: Base-Base interactions energy: -417.881 where: short stacking energy: -154.815 Base-Backbone interact. energy: 1.009 local terms energy: -153.885260 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -46.815 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: 7, replica: 6 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -542.888092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.888092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.168792 (E_RNA) where: Base-Base interactions energy: -401.529 where: short stacking energy: -152.501 Base-Backbone interact. energy: -0.586 local terms energy: -146.190134 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -47.711 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.137 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -535.826412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.826412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.160124 (E_RNA) where: Base-Base interactions energy: -405.424 where: short stacking energy: -153.625 Base-Backbone interact. energy: 1.877 local terms energy: -132.612864 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -40.545 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: 9, replica: 7 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -478.206132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.206132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.430130 (E_RNA) where: Base-Base interactions energy: -346.659 where: short stacking energy: -129.603 Base-Backbone interact. energy: 0.188 local terms energy: -134.958809 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -33.066 Dist. restrs. and SS energy: 3.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -457.168484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.168484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.505692 (E_RNA) where: Base-Base interactions energy: -331.781 where: short stacking energy: -129.608 Base-Backbone interact. energy: -0.189 local terms energy: -129.535367 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -37.089 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: 1, replica: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -610.485996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.485996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.601613 (E_RNA) where: Base-Base interactions energy: -441.417 where: short stacking energy: -170.539 Base-Backbone interact. energy: -0.041 local terms energy: -169.143688 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -50.819 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -603.965680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.965680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.351211 (E_RNA) where: Base-Base interactions energy: -435.580 where: short stacking energy: -169.823 Base-Backbone interact. energy: -0.002 local terms energy: -168.769269 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -31.962 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -52.689 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: 203 Temperature: 1.000000 Total energy: -598.379798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.379798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.773077 (E_RNA) where: Base-Base interactions energy: -434.861 where: short stacking energy: -170.541 Base-Backbone interact. energy: -0.002 local terms energy: -163.909675 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -588.381855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.381855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.684119 (E_RNA) where: Base-Base interactions energy: -429.303 where: short stacking energy: -163.896 Base-Backbone interact. energy: -0.001 local terms energy: -159.380303 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -49.304 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: 5, replica: 2 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -573.005418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.005418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.245211 (E_RNA) where: Base-Base interactions energy: -413.050 where: short stacking energy: -161.543 Base-Backbone interact. energy: -0.010 local terms energy: -160.185378 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -553.890312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.890312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.428315 (E_RNA) where: Base-Base interactions energy: -417.769 where: short stacking energy: -155.518 Base-Backbone interact. energy: -0.004 local terms energy: -138.553035 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.897 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -548.444540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.444540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.597400 (E_RNA) where: Base-Base interactions energy: -410.550 where: short stacking energy: -153.473 Base-Backbone interact. energy: -0.561 local terms energy: -137.486576 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -24.092 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -45.582 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: 8, replica: 1 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -522.513667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.513667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.875232 (E_RNA) where: Base-Base interactions energy: -392.901 where: short stacking energy: -149.084 Base-Backbone interact. energy: 2.637 local terms energy: -132.610381 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -40.552 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: 7 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -479.676842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.676842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.214756 (E_RNA) where: Base-Base interactions energy: -366.023 where: short stacking energy: -138.864 Base-Backbone interact. energy: 0.777 local terms energy: -117.968628 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -34.022 Dist. restrs. and SS energy: 3.538 (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: 3 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -460.314459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.314459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.384640 (E_RNA) where: Base-Base interactions energy: -353.567 where: short stacking energy: -133.308 Base-Backbone interact. energy: 0.418 local terms energy: -110.235846 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -17.618 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: -33.474 Dist. restrs. and SS energy: 3.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -607.728435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.728435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.965266 (E_RNA) where: Base-Base interactions energy: -436.183 where: short stacking energy: -162.893 Base-Backbone interact. energy: -0.001 local terms energy: -171.781920 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -34.281 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -49.639 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: 5 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -610.221126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.221126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.466211 (E_RNA) where: Base-Base interactions energy: -445.182 where: short stacking energy: -174.438 Base-Backbone interact. energy: -0.001 local terms energy: -165.283503 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -50.880 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -598.980181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.980181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.178730 (E_RNA) where: Base-Base interactions energy: -431.401 where: short stacking energy: -164.405 Base-Backbone interact. energy: -0.160 local terms energy: -167.618048 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -51.256 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -583.072294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.072294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.344105 (E_RNA) where: Base-Base interactions energy: -427.522 where: short stacking energy: -165.080 Base-Backbone interact. energy: -0.045 local terms energy: -155.777576 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -578.279751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.279751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.858886 (E_RNA) where: Base-Base interactions energy: -424.112 where: short stacking energy: -172.150 Base-Backbone interact. energy: -0.182 local terms energy: -154.565036 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -558.939726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.939726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.472842 (E_RNA) where: Base-Base interactions energy: -408.467 where: short stacking energy: -155.051 Base-Backbone interact. energy: -0.008 local terms energy: -150.997950 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -50.836 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: 204 Temperature: 1.200000 Total energy: -531.870602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.870602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.037097 (E_RNA) where: Base-Base interactions energy: -389.230 where: short stacking energy: -145.694 Base-Backbone interact. energy: 0.503 local terms energy: -145.310160 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -41.446 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: 8, replica: 4 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -550.840395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.840395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.321552 (E_RNA) where: Base-Base interactions energy: -411.428 where: short stacking energy: -158.536 Base-Backbone interact. energy: 0.129 local terms energy: -140.022647 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -48.053 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -471.633335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.633335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.002915 (E_RNA) where: Base-Base interactions energy: -354.835 where: short stacking energy: -129.396 Base-Backbone interact. energy: 1.201 local terms energy: -122.369393 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -22.109 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -38.735 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: 7 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -483.659857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.659857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.490236 (E_RNA) where: Base-Base interactions energy: -355.544 where: short stacking energy: -133.032 Base-Backbone interact. energy: -0.249 local terms energy: -132.697494 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -37.542 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: 1, replica: 10 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -606.319613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.319613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.857012 (E_RNA) where: Base-Base interactions energy: -445.348 where: short stacking energy: -169.590 Base-Backbone interact. energy: -0.001 local terms energy: -161.872819 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -50.134 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -602.961497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.961497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.154741 (E_RNA) where: Base-Base interactions energy: -442.170 where: short stacking energy: -170.546 Base-Backbone interact. energy: -0.001 local terms energy: -160.983509 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -51.162 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -594.562756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.562756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.749773 (E_RNA) where: Base-Base interactions energy: -423.145 where: short stacking energy: -167.480 Base-Backbone interact. energy: -0.000 local terms energy: -171.604691 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -51.585 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: 2 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -584.496824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.496824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.642463 (E_RNA) where: Base-Base interactions energy: -425.438 where: short stacking energy: -162.106 Base-Backbone interact. energy: -0.013 local terms energy: -159.191196 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -50.551 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: 8 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -569.683214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.683214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.885780 (E_RNA) where: Base-Base interactions energy: -416.668 where: short stacking energy: -162.864 Base-Backbone interact. energy: -0.017 local terms energy: -154.201061 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -562.439185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.439185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.620301 (E_RNA) where: Base-Base interactions energy: -421.355 where: short stacking energy: -163.654 Base-Backbone interact. energy: -0.001 local terms energy: -141.263850 where: bonds (distance) C4'-P energy: -13.079 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -533.751087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.751087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.443948 (E_RNA) where: Base-Base interactions energy: -395.169 where: short stacking energy: -147.880 Base-Backbone interact. energy: -0.049 local terms energy: -139.225575 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -38.682 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -546.705288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.705288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.054440 (E_RNA) where: Base-Base interactions energy: -405.329 where: short stacking energy: -154.362 Base-Backbone interact. energy: -0.005 local terms energy: -141.721098 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -42.164 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: 9, replica: 3 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -495.723127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.723127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.185215 (E_RNA) where: Base-Base interactions energy: -370.505 where: short stacking energy: -135.647 Base-Backbone interact. energy: -0.230 local terms energy: -130.450469 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -38.918 Dist. restrs. and SS energy: 5.462 (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: 205 Temperature: 1.350000 Total energy: -496.835663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.835663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.544180 (E_RNA) where: Base-Base interactions energy: -362.732 where: short stacking energy: -132.304 Base-Backbone interact. energy: 0.041 local terms energy: -135.853574 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -39.072 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -610.876070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.876070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.134899 (E_RNA) where: Base-Base interactions energy: -442.601 where: short stacking energy: -169.992 Base-Backbone interact. energy: -0.905 local terms energy: -167.628813 where: bonds (distance) C4'-P energy: -31.334 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -51.149 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: 2, replica: 10 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -605.280431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.280431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.668866 (E_RNA) where: Base-Base interactions energy: -443.047 where: short stacking energy: -170.351 Base-Backbone interact. energy: -0.000 local terms energy: -162.728173 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -594.194120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.194120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.410199 (E_RNA) where: Base-Base interactions energy: -440.307 where: short stacking energy: -172.443 Base-Backbone interact. energy: -0.005 local terms energy: -154.098208 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -580.277639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.277639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.578612 (E_RNA) where: Base-Base interactions energy: -430.850 where: short stacking energy: -165.915 Base-Backbone interact. energy: -0.000 local terms energy: -149.728416 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -50.263 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: 5, replica: 8 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -576.300093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.300093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.688396 (E_RNA) where: Base-Base interactions energy: -422.924 where: short stacking energy: -157.871 Base-Backbone interact. energy: -0.002 local terms energy: -153.762106 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -49.551 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: 6 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -570.453365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.453365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.143308 (E_RNA) where: Base-Base interactions energy: -421.217 where: short stacking energy: -166.104 Base-Backbone interact. energy: -0.333 local terms energy: -149.593469 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -47.630 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: 7, replica: 4 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -570.240622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.240622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.389353 (E_RNA) where: Base-Base interactions energy: -428.496 where: short stacking energy: -161.854 Base-Backbone interact. energy: -0.001 local terms energy: -141.891741 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -49.040 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: 8, replica: 1 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -517.925849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.925849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.339709 (E_RNA) where: Base-Base interactions energy: -384.184 where: short stacking energy: -141.035 Base-Backbone interact. energy: 0.062 local terms energy: -134.217272 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -39.752 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: 9, replica: 7 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -513.957852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.957852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.895152 (E_RNA) where: Base-Base interactions energy: -385.043 where: short stacking energy: -143.630 Base-Backbone interact. energy: 1.418 local terms energy: -132.270575 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -41.825 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -500.599340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.599340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.981931 (E_RNA) where: Base-Base interactions energy: -381.082 where: short stacking energy: -135.287 Base-Backbone interact. energy: -0.168 local terms energy: -122.732400 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -8.455 tors. eta vs tors. theta energy: -36.308 Dist. restrs. and SS energy: 3.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -609.511098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.511098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.827786 (E_RNA) where: Base-Base interactions energy: -438.381 where: short stacking energy: -170.368 Base-Backbone interact. energy: -0.043 local terms energy: -171.403089 where: bonds (distance) C4'-P energy: -29.570 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -50.956 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: 5 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -596.003483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.003483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.321202 (E_RNA) where: Base-Base interactions energy: -431.859 where: short stacking energy: -169.788 Base-Backbone interact. energy: -0.001 local terms energy: -164.461377 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -33.744 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -50.953 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -588.567595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.567595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.067880 (E_RNA) where: Base-Base interactions energy: -415.086 where: short stacking energy: -165.703 Base-Backbone interact. energy: -0.043 local terms energy: -174.724852 where: bonds (distance) C4'-P energy: -34.096 bonds (distance) P-C4' energy: -34.888 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -48.505 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -581.845934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.845934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.589993 (E_RNA) where: Base-Base interactions energy: -420.768 where: short stacking energy: -162.489 Base-Backbone interact. energy: -0.290 local terms energy: -161.532384 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -32.584 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -48.727 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: 207 Temperature: 1.100000 Total energy: -574.585782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.585782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.104907 (E_RNA) where: Base-Base interactions energy: -416.857 where: short stacking energy: -161.835 Base-Backbone interact. energy: -0.002 local terms energy: -158.246459 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -49.179 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: 4 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -567.375560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.375560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.790892 (E_RNA) where: Base-Base interactions energy: -420.571 where: short stacking energy: -160.462 Base-Backbone interact. energy: -0.002 local terms energy: -147.217922 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -47.158 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -558.409189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.409189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.796695 (E_RNA) where: Base-Base interactions energy: -417.049 where: short stacking energy: -162.713 Base-Backbone interact. energy: -0.016 local terms energy: -142.445280 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -509.503555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.503555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.592333 (E_RNA) where: Base-Base interactions energy: -371.265 where: short stacking energy: -130.647 Base-Backbone interact. energy: 1.869 local terms energy: -142.195753 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -40.786 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -514.891792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.891792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.167568 (E_RNA) where: Base-Base interactions energy: -391.346 where: short stacking energy: -149.029 Base-Backbone interact. energy: -0.558 local terms energy: -124.263205 where: bonds (distance) C4'-P energy: -8.029 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -40.867 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -501.869190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.869190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.110993 (E_RNA) where: Base-Base interactions energy: -369.118 where: short stacking energy: -137.602 Base-Backbone interact. energy: 0.929 local terms energy: -137.921479 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -37.081 Dist. restrs. and SS energy: 4.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -607.755472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.755472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.069863 (E_RNA) where: Base-Base interactions energy: -442.856 where: short stacking energy: -172.538 Base-Backbone interact. energy: -0.000 local terms energy: -165.213696 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -28.672 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -612.932500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.932500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.222453 (E_RNA) where: Base-Base interactions energy: -445.488 where: short stacking energy: -175.555 Base-Backbone interact. energy: -0.321 local terms energy: -167.931677 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -32.810 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -591.064605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.064605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.258518 (E_RNA) where: Base-Base interactions energy: -432.886 where: short stacking energy: -167.964 Base-Backbone interact. energy: -0.011 local terms energy: -158.361033 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -51.413 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: 208 Temperature: 1.050000 Total energy: -587.995575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.995575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.796840 (E_RNA) where: Base-Base interactions energy: -432.701 where: short stacking energy: -170.529 Base-Backbone interact. energy: -0.016 local terms energy: -157.122628 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -574.895274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.895274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.646174 (E_RNA) where: Base-Base interactions energy: -422.353 where: short stacking energy: -167.140 Base-Backbone interact. energy: -0.003 local terms energy: -153.290557 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -49.802 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: 8 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -571.860176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.860176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.078320 (E_RNA) where: Base-Base interactions energy: -417.654 where: short stacking energy: -162.284 Base-Backbone interact. energy: 1.190 local terms energy: -155.614158 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -47.903 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: 6 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -561.097623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.097623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.538475 (E_RNA) where: Base-Base interactions energy: -413.349 where: short stacking energy: -152.590 Base-Backbone interact. energy: -0.043 local terms energy: -148.146664 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -509.429015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.429015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.163039 (E_RNA) where: Base-Base interactions energy: -371.497 where: short stacking energy: -140.445 Base-Backbone interact. energy: 0.863 local terms energy: -141.528655 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -41.219 Dist. restrs. and SS energy: 2.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -518.462798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.462798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.476281 (E_RNA) where: Base-Base interactions energy: -388.511 where: short stacking energy: -142.270 Base-Backbone interact. energy: 0.034 local terms energy: -130.999634 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -39.680 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -508.168807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.168807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.796283 (E_RNA) where: Base-Base interactions energy: -377.493 where: short stacking energy: -145.242 Base-Backbone interact. energy: -0.954 local terms energy: -132.348765 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -38.137 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -610.364816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.364816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.508841 (E_RNA) where: Base-Base interactions energy: -442.866 where: short stacking energy: -167.668 Base-Backbone interact. energy: -0.003 local terms energy: -167.639686 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -31.628 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -608.916965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.916965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.342519 (E_RNA) where: Base-Base interactions energy: -436.392 where: short stacking energy: -168.142 Base-Backbone interact. energy: -0.123 local terms energy: -172.827553 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -36.986 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -51.456 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: 3, replica: 9 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -598.576298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.576298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.757743 (E_RNA) where: Base-Base interactions energy: -438.145 where: short stacking energy: -165.218 Base-Backbone interact. energy: -0.002 local terms energy: -160.610845 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -586.683080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.683080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.959027 (E_RNA) where: Base-Base interactions energy: -431.843 where: short stacking energy: -170.281 Base-Backbone interact. energy: -0.015 local terms energy: -155.101153 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -48.811 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: 4 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -579.636633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.636633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.937155 (E_RNA) where: Base-Base interactions energy: -431.769 where: short stacking energy: -166.253 Base-Backbone interact. energy: -0.002 local terms energy: -148.166683 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -50.281 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: 6 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -568.678082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.678082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.864506 (E_RNA) where: Base-Base interactions energy: -419.694 where: short stacking energy: -163.591 Base-Backbone interact. energy: -0.211 local terms energy: -148.959392 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -47.248 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: 8 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -571.292269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.292269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.477762 (E_RNA) where: Base-Base interactions energy: -416.572 where: short stacking energy: -159.397 Base-Backbone interact. energy: -0.042 local terms energy: -154.863739 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -50.659 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: 3 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -515.995868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.995868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.532383 (E_RNA) where: Base-Base interactions energy: -386.538 where: short stacking energy: -147.867 Base-Backbone interact. energy: 2.624 local terms energy: -135.618823 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -39.156 Dist. restrs. and SS energy: 3.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -509.364346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.364346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.349446 (E_RNA) where: Base-Base interactions energy: -384.454 where: short stacking energy: -136.005 Base-Backbone interact. energy: -0.567 local terms energy: -125.328717 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -37.287 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -498.677858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.677858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.545461 (E_RNA) where: Base-Base interactions energy: -377.516 where: short stacking energy: -141.095 Base-Backbone interact. energy: 3.480 local terms energy: -125.510325 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -40.639 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: 1, replica: 2 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -605.036568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.036568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.175365 (E_RNA) where: Base-Base interactions energy: -437.323 where: short stacking energy: -169.217 Base-Backbone interact. energy: -0.211 local terms energy: -167.641590 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -51.044 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: 5 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -597.037472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.037472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.417109 (E_RNA) where: Base-Base interactions energy: -433.232 where: short stacking energy: -166.450 Base-Backbone interact. energy: -0.001 local terms energy: -164.184530 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -34.820 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -594.560464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.560464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.683992 (E_RNA) where: Base-Base interactions energy: -430.925 where: short stacking energy: -168.611 Base-Backbone interact. energy: -0.006 local terms energy: -163.871309 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -581.463359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.463359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.747781 (E_RNA) where: Base-Base interactions energy: -433.674 where: short stacking energy: -169.838 Base-Backbone interact. energy: -0.003 local terms energy: -148.071339 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -49.709 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: 4 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -577.952068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.952068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.183455 (E_RNA) where: Base-Base interactions energy: -417.723 where: short stacking energy: -160.497 Base-Backbone interact. energy: -0.044 local terms energy: -160.416780 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -33.486 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -571.373547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.373547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.711214 (E_RNA) where: Base-Base interactions energy: -426.380 where: short stacking energy: -165.075 Base-Backbone interact. energy: -0.008 local terms energy: -145.322764 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -48.696 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: 8 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -560.204964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.204964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.482265 (E_RNA) where: Base-Base interactions energy: -409.473 where: short stacking energy: -157.291 Base-Backbone interact. energy: -0.014 local terms energy: -150.995157 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -49.048 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: 3 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -516.662615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.662615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.127004 (E_RNA) where: Base-Base interactions energy: -388.138 where: short stacking energy: -139.486 Base-Backbone interact. energy: -0.130 local terms energy: -128.858225 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -16.254 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -38.574 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: 9, replica: 1 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -520.385193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.385193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.683890 (E_RNA) where: Base-Base interactions energy: -386.624 where: short stacking energy: -147.447 Base-Backbone interact. energy: 1.378 local terms energy: -137.438177 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -36.989 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -487.001201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.001201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.526795 (E_RNA) where: Base-Base interactions energy: -359.356 where: short stacking energy: -136.618 Base-Backbone interact. energy: -0.111 local terms energy: -129.548201 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: -37.191 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -607.311514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.311514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.415866 (E_RNA) where: Base-Base interactions energy: -438.585 where: short stacking energy: -166.308 Base-Backbone interact. energy: -0.002 local terms energy: -168.978090 where: bonds (distance) C4'-P energy: -31.117 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -52.026 Dist. restrs. and SS energy: 0.104 (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: 10 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -599.807022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.807022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.245130 (E_RNA) where: Base-Base interactions energy: -427.953 where: short stacking energy: -165.747 Base-Backbone interact. energy: -0.001 local terms energy: -172.290513 where: bonds (distance) C4'-P energy: -31.189 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -598.817520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.817520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.915278 (E_RNA) where: Base-Base interactions energy: -439.926 where: short stacking energy: -167.006 Base-Backbone interact. energy: -0.007 local terms energy: -158.982392 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -47.091 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -580.196642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.196642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.561704 (E_RNA) where: Base-Base interactions energy: -424.307 where: short stacking energy: -164.205 Base-Backbone interact. energy: -0.003 local terms energy: -156.252034 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -50.133 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: 211 Temperature: 1.100000 Total energy: -577.233905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.233905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.600487 (E_RNA) where: Base-Base interactions energy: -421.090 where: short stacking energy: -160.898 Base-Backbone interact. energy: -0.001 local terms energy: -156.508890 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -50.672 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -574.517452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.517452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.926768 (E_RNA) where: Base-Base interactions energy: -418.240 where: short stacking energy: -163.051 Base-Backbone interact. energy: -0.008 local terms energy: -156.678727 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -50.154 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: 6 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -561.083514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.083514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.317159 (E_RNA) where: Base-Base interactions energy: -420.640 where: short stacking energy: -169.397 Base-Backbone interact. energy: -0.001 local terms energy: -140.676224 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -523.676432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.676432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.545221 (E_RNA) where: Base-Base interactions energy: -387.930 where: short stacking energy: -145.623 Base-Backbone interact. energy: -0.901 local terms energy: -135.714419 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -39.235 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -504.731085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.731085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.126028 (E_RNA) where: Base-Base interactions energy: -374.976 where: short stacking energy: -137.057 Base-Backbone interact. energy: 0.587 local terms energy: -135.736640 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -39.950 Dist. restrs. and SS energy: 5.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -488.256988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.256988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.165275 (E_RNA) where: Base-Base interactions energy: -380.736 where: short stacking energy: -130.669 Base-Backbone interact. energy: 5.436 local terms energy: -113.864913 where: bonds (distance) C4'-P energy: -9.380 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -37.384 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: 1, replica: 10 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -606.756342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.756342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.816702 (E_RNA) where: Base-Base interactions energy: -436.499 where: short stacking energy: -162.607 Base-Backbone interact. energy: -0.003 local terms energy: -171.847700 where: bonds (distance) C4'-P energy: -34.220 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -34.971 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.533 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -599.651739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.651739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.864191 (E_RNA) where: Base-Base interactions energy: -429.622 where: short stacking energy: -162.463 Base-Backbone interact. energy: -0.001 local terms energy: -170.241333 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -28.105 tors. eta vs tors. theta energy: -50.652 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -585.494967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.494967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.792510 (E_RNA) where: Base-Base interactions energy: -427.191 where: short stacking energy: -166.395 Base-Backbone interact. energy: -0.023 local terms energy: -158.578347 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -32.124 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -48.499 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: 4, replica: 9 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -582.043106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.043106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.282723 (E_RNA) where: Base-Base interactions energy: -425.747 where: short stacking energy: -163.702 Base-Backbone interact. energy: -0.001 local terms energy: -156.535398 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -50.901 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: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -573.913251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.913251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.051158 (E_RNA) where: Base-Base interactions energy: -428.418 where: short stacking energy: -156.453 Base-Backbone interact. energy: -0.002 local terms energy: -145.631466 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -47.119 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: 8 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -569.123819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.123819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.215054 (E_RNA) where: Base-Base interactions energy: -419.218 where: short stacking energy: -161.532 Base-Backbone interact. energy: -0.002 local terms energy: -149.995305 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -46.711 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -565.625792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.625792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.610363 (E_RNA) where: Base-Base interactions energy: -414.101 where: short stacking energy: -163.560 Base-Backbone interact. energy: -0.002 local terms energy: -153.865653 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.358 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -522.058399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.058399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.255523 (E_RNA) where: Base-Base interactions energy: -385.413 where: short stacking energy: -147.538 Base-Backbone interact. energy: -0.386 local terms energy: -136.455651 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -40.933 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: 9, replica: 7 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -486.122300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.122300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.100465 (E_RNA) where: Base-Base interactions energy: -357.748 where: short stacking energy: -126.007 Base-Backbone interact. energy: -0.122 local terms energy: -129.229800 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -31.240 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -37.646 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: 10, replica: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -489.631803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.631803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.354270 (E_RNA) where: Base-Base interactions energy: -358.592 where: short stacking energy: -130.246 Base-Backbone interact. energy: -0.239 local terms energy: -133.523187 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -37.983 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -600.709553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.709553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.907955 (E_RNA) where: Base-Base interactions energy: -440.126 where: short stacking energy: -171.079 Base-Backbone interact. energy: -0.000 local terms energy: -163.426586 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -32.960 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.645 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -599.081701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.081701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.231808 (E_RNA) where: Base-Base interactions energy: -436.722 where: short stacking energy: -166.097 Base-Backbone interact. energy: -0.241 local terms energy: -162.269079 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -50.876 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -587.463611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.463611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.665878 (E_RNA) where: Base-Base interactions energy: -431.330 where: short stacking energy: -168.278 Base-Backbone interact. energy: -0.001 local terms energy: -156.335346 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -27.349 tors. eta vs tors. theta energy: -49.802 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: 4 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -579.676747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.676747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.444063 (E_RNA) where: Base-Base interactions energy: -414.519 where: short stacking energy: -158.450 Base-Backbone interact. energy: -0.293 local terms energy: -165.631963 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -566.615758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.615758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.763667 (E_RNA) where: Base-Base interactions energy: -427.803 where: short stacking energy: -164.431 Base-Backbone interact. energy: -0.004 local terms energy: -138.957466 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -48.848 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: 6 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -577.192725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.192725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.352467 (E_RNA) where: Base-Base interactions energy: -423.121 where: short stacking energy: -162.848 Base-Backbone interact. energy: -0.003 local terms energy: -154.843919 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -47.527 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -560.976622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.976622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.263719 (E_RNA) where: Base-Base interactions energy: -414.555 where: short stacking energy: -164.112 Base-Backbone interact. energy: 0.286 local terms energy: -148.825354 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.831 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -529.670442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.670442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.013473 (E_RNA) where: Base-Base interactions energy: -387.779 where: short stacking energy: -140.039 Base-Backbone interact. energy: -0.708 local terms energy: -141.526039 where: bonds (distance) C4'-P energy: -32.142 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -39.143 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -490.799247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.799247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.441977 (E_RNA) where: Base-Base interactions energy: -361.879 where: short stacking energy: -135.395 Base-Backbone interact. energy: 3.260 local terms energy: -132.822800 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -24.526 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -36.292 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -496.555006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.555006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.547064 (E_RNA) where: Base-Base interactions energy: -379.544 where: short stacking energy: -140.304 Base-Backbone interact. energy: -0.999 local terms energy: -118.004159 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -38.942 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -599.464894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.464894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.541411 (E_RNA) where: Base-Base interactions energy: -443.043 where: short stacking energy: -170.616 Base-Backbone interact. energy: -0.005 local terms energy: -156.965375 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -601.165861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.165861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.374114 (E_RNA) where: Base-Base interactions energy: -435.097 where: short stacking energy: -171.812 Base-Backbone interact. energy: -0.000 local terms energy: -166.779929 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -52.979 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -585.256308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.256308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.512677 (E_RNA) where: Base-Base interactions energy: -436.920 where: short stacking energy: -169.125 Base-Backbone interact. energy: -0.001 local terms energy: -148.591237 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -48.449 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: 4 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -578.522637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.522637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.712450 (E_RNA) where: Base-Base interactions energy: -428.320 where: short stacking energy: -161.769 Base-Backbone interact. energy: -0.002 local terms energy: -150.390521 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -577.704885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.704885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.160658 (E_RNA) where: Base-Base interactions energy: -425.056 where: short stacking energy: -163.815 Base-Backbone interact. energy: -0.042 local terms energy: -153.712020 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -48.034 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -568.144385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.144385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.320769 (E_RNA) where: Base-Base interactions energy: -417.493 where: short stacking energy: -156.320 Base-Backbone interact. energy: -0.001 local terms energy: -150.827103 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -49.748 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: 7, replica: 1 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -507.547884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.547884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.591232 (E_RNA) where: Base-Base interactions energy: -385.085 where: short stacking energy: -143.238 Base-Backbone interact. energy: -0.248 local terms energy: -123.258424 where: bonds (distance) C4'-P energy: -11.197 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -39.374 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -548.582677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.582677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.192589 (E_RNA) where: Base-Base interactions energy: -406.518 where: short stacking energy: -152.371 Base-Backbone interact. energy: -0.600 local terms energy: -142.176102 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -478.054012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.054012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.924844 (E_RNA) where: Base-Base interactions energy: -355.888 where: short stacking energy: -127.320 Base-Backbone interact. energy: -0.568 local terms energy: -126.469077 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -35.936 Dist. restrs. and SS energy: 4.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -464.304185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.304185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.945451 (E_RNA) where: Base-Base interactions energy: -353.407 where: short stacking energy: -126.644 Base-Backbone interact. energy: 2.343 local terms energy: -117.881413 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -33.477 Dist. restrs. and SS energy: 4.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -592.521541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.521541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.639140 (E_RNA) where: Base-Base interactions energy: -435.913 where: short stacking energy: -166.850 Base-Backbone interact. energy: -0.002 local terms energy: -158.583112 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -47.804 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.858 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -600.979349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.979349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.285552 (E_RNA) where: Base-Base interactions energy: -434.480 where: short stacking energy: -168.455 Base-Backbone interact. energy: -0.217 local terms energy: -166.588864 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -50.460 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: 2 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -591.460471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.460471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.653010 (E_RNA) where: Base-Base interactions energy: -430.706 where: short stacking energy: -168.818 Base-Backbone interact. energy: -0.160 local terms energy: -160.786501 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -51.143 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -590.544465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.544465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.638708 (E_RNA) where: Base-Base interactions energy: -438.659 where: short stacking energy: -166.709 Base-Backbone interact. energy: -0.001 local terms energy: -151.978741 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -47.826 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: 5, replica: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -574.412866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.412866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.722413 (E_RNA) where: Base-Base interactions energy: -434.331 where: short stacking energy: -162.665 Base-Backbone interact. energy: -0.013 local terms energy: -140.378771 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -47.763 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: 1 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -538.288888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.288888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.812053 (E_RNA) where: Base-Base interactions energy: -401.162 where: short stacking energy: -152.069 Base-Backbone interact. energy: -1.317 local terms energy: -136.333203 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -38.748 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: 7, replica: 9 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -545.454904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.454904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.319813 (E_RNA) where: Base-Base interactions energy: -408.477 where: short stacking energy: -155.871 Base-Backbone interact. energy: -0.003 local terms energy: -137.840073 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -42.662 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: 8 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -551.369288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.369288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.955204 (E_RNA) where: Base-Base interactions energy: -415.192 where: short stacking energy: -161.603 Base-Backbone interact. energy: -0.002 local terms energy: -136.761567 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -17.641 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -46.432 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: 9, replica: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -483.615431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.615431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.823035 (E_RNA) where: Base-Base interactions energy: -368.357 where: short stacking energy: -131.059 Base-Backbone interact. energy: -0.513 local terms energy: -115.953149 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -23.266 flat angles P-C4'-P energy: -11.143 tors. eta vs tors. theta energy: -35.560 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: 215 Temperature: 1.350000 Total energy: -481.570194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.570194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.689214 (E_RNA) where: Base-Base interactions energy: -365.849 where: short stacking energy: -139.646 Base-Backbone interact. energy: -0.739 local terms energy: -119.101088 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -35.711 Dist. restrs. and SS energy: 4.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -597.104842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.104842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.326904 (E_RNA) where: Base-Base interactions energy: -440.235 where: short stacking energy: -169.540 Base-Backbone interact. energy: -0.001 local terms energy: -157.091115 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -49.894 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: 5 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -606.121918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.121918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.374692 (E_RNA) where: Base-Base interactions energy: -438.598 where: short stacking energy: -164.865 Base-Backbone interact. energy: -0.001 local terms energy: -168.227040 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -35.496 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -52.266 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -591.913147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.913147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.008839 (E_RNA) where: Base-Base interactions energy: -439.120 where: short stacking energy: -168.072 Base-Backbone interact. energy: -0.240 local terms energy: -152.649718 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -47.532 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: 6 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -585.361902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.361902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.404939 (E_RNA) where: Base-Base interactions energy: -434.568 where: short stacking energy: -167.550 Base-Backbone interact. energy: -0.258 local terms energy: -150.579230 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -573.709549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.709549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.090269 (E_RNA) where: Base-Base interactions energy: -422.409 where: short stacking energy: -161.909 Base-Backbone interact. energy: -0.005 local terms energy: -151.676682 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -48.895 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: 6, replica: 1 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -540.970190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.970190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.531407 (E_RNA) where: Base-Base interactions energy: -403.337 where: short stacking energy: -148.455 Base-Backbone interact. energy: 2.809 local terms energy: -141.004052 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -39.431 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: 8 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -555.222823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.222823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.569831 (E_RNA) where: Base-Base interactions energy: -417.618 where: short stacking energy: -165.710 Base-Backbone interact. energy: 1.011 local terms energy: -138.962867 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -18.957 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -529.302317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.302317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.714393 (E_RNA) where: Base-Base interactions energy: -393.323 where: short stacking energy: -144.387 Base-Backbone interact. energy: -0.043 local terms energy: -136.348486 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -40.250 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: 9, replica: 7 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -497.008205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.008205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.935435 (E_RNA) where: Base-Base interactions energy: -374.996 where: short stacking energy: -145.437 Base-Backbone interact. energy: 4.765 local terms energy: -129.704113 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -36.595 Dist. restrs. and SS energy: 2.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -464.325063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.325063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.374659 (E_RNA) where: Base-Base interactions energy: -351.723 where: short stacking energy: -127.232 Base-Backbone interact. energy: 0.375 local terms energy: -117.027443 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -34.522 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: 10 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -606.779480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.779480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.876032 (E_RNA) where: Base-Base interactions energy: -441.643 where: short stacking energy: -166.108 Base-Backbone interact. energy: -0.244 local terms energy: -164.989200 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -27.675 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -592.066399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.066399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.181448 (E_RNA) where: Base-Base interactions energy: -437.293 where: short stacking energy: -173.463 Base-Backbone interact. energy: -0.004 local terms energy: -154.883983 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -590.151482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.151482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.357153 (E_RNA) where: Base-Base interactions energy: -435.407 where: short stacking energy: -173.377 Base-Backbone interact. energy: -0.042 local terms energy: -154.908021 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -579.869743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.869743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.963255 (E_RNA) where: Base-Base interactions energy: -426.158 where: short stacking energy: -163.858 Base-Backbone interact. energy: -0.122 local terms energy: -153.682592 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -49.014 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: 5, replica: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -578.452847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.452847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.868596 (E_RNA) where: Base-Base interactions energy: -420.559 where: short stacking energy: -160.478 Base-Backbone interact. energy: -0.001 local terms energy: -158.308901 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -49.618 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: 8 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -557.716003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.716003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.010128 (E_RNA) where: Base-Base interactions energy: -418.590 where: short stacking energy: -163.456 Base-Backbone interact. energy: -0.010 local terms energy: -139.833754 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -514.660724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.660724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.434087 (E_RNA) where: Base-Base interactions energy: -392.063 where: short stacking energy: -142.795 Base-Backbone interact. energy: -0.341 local terms energy: -123.029684 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -18.423 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -36.880 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: 8, replica: 7 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -508.243063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.243063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.080470 (E_RNA) where: Base-Base interactions energy: -383.056 where: short stacking energy: -141.752 Base-Backbone interact. energy: -0.707 local terms energy: -127.317447 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -38.645 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: 9, replica: 9 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -557.494046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.494046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.706332 (E_RNA) where: Base-Base interactions energy: -414.223 where: short stacking energy: -156.374 Base-Backbone interact. energy: -0.183 local terms energy: -143.300990 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -48.424 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: 10, replica: 3 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -459.169356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.169356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.773830 (E_RNA) where: Base-Base interactions energy: -351.769 where: short stacking energy: -128.959 Base-Backbone interact. energy: -0.157 local terms energy: -109.847891 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -15.510 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -34.185 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: 1, replica: 10 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -609.089155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.089155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.238774 (E_RNA) where: Base-Base interactions energy: -442.168 where: short stacking energy: -165.439 Base-Backbone interact. energy: -0.216 local terms energy: -166.952161 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -51.577 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -590.558726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.558726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.833690 (E_RNA) where: Base-Base interactions energy: -436.922 where: short stacking energy: -167.070 Base-Backbone interact. energy: -0.002 local terms energy: -153.910324 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -48.372 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: 4 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -589.936248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.936248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.504143 (E_RNA) where: Base-Base interactions energy: -436.429 where: short stacking energy: -162.742 Base-Backbone interact. energy: -0.007 local terms energy: -154.068091 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -48.411 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -587.467191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.467191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.861947 (E_RNA) where: Base-Base interactions energy: -430.412 where: short stacking energy: -168.276 Base-Backbone interact. energy: -0.012 local terms energy: -157.437887 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -32.767 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -568.996049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.996049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.272908 (E_RNA) where: Base-Base interactions energy: -418.292 where: short stacking energy: -156.203 Base-Backbone interact. energy: -0.290 local terms energy: -150.690254 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -45.881 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: 6, replica: 6 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -566.837141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.837141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.158458 (E_RNA) where: Base-Base interactions energy: -416.617 where: short stacking energy: -159.840 Base-Backbone interact. energy: -0.041 local terms energy: -150.499845 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -47.937 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -525.598221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.598221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.653890 (E_RNA) where: Base-Base interactions energy: -387.204 where: short stacking energy: -142.147 Base-Backbone interact. energy: -0.507 local terms energy: -138.943112 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -34.751 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -40.887 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -531.146828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.146828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.902052 (E_RNA) where: Base-Base interactions energy: -392.964 where: short stacking energy: -148.294 Base-Backbone interact. energy: 0.906 local terms energy: -139.844023 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -39.337 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: 9, replica: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -521.408793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.408793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.858267 (E_RNA) where: Base-Base interactions energy: -388.473 where: short stacking energy: -139.723 Base-Backbone interact. energy: -0.244 local terms energy: -133.140924 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -44.882 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: 10, replica: 3 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -454.329547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.329547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.150453 (E_RNA) where: Base-Base interactions energy: -330.805 where: short stacking energy: -131.035 Base-Backbone interact. energy: 0.450 local terms energy: -129.796080 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -36.599 Dist. restrs. and SS energy: 5.821 (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: 10 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -607.854064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.854064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.095598 (E_RNA) where: Base-Base interactions energy: -442.463 where: short stacking energy: -170.487 Base-Backbone interact. energy: -0.000 local terms energy: -165.632594 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -27.625 tors. eta vs tors. theta energy: -52.226 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: 5 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -593.231562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.231562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.565254 (E_RNA) where: Base-Base interactions energy: -426.903 where: short stacking energy: -164.036 Base-Backbone interact. energy: -0.212 local terms energy: -166.450697 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -28.702 tors. eta vs tors. theta energy: -49.776 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: 4 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -593.888236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.888236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.432785 (E_RNA) where: Base-Base interactions energy: -436.010 where: short stacking energy: -167.903 Base-Backbone interact. energy: -0.002 local terms energy: -158.420986 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -49.292 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: 2 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -592.846057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.846057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.998743 (E_RNA) where: Base-Base interactions energy: -435.634 where: short stacking energy: -168.295 Base-Backbone interact. energy: -0.156 local terms energy: -157.208406 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -50.033 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: 8 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -554.881944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.881944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.500517 (E_RNA) where: Base-Base interactions energy: -413.478 where: short stacking energy: -158.407 Base-Backbone interact. energy: -0.023 local terms energy: -141.999810 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -50.411 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: 6 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -566.917073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.917073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.089085 (E_RNA) where: Base-Base interactions energy: -414.924 where: short stacking energy: -153.620 Base-Backbone interact. energy: -0.166 local terms energy: -152.573978 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -48.206 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -544.203212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.203212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.508285 (E_RNA) where: Base-Base interactions energy: -407.001 where: short stacking energy: -150.159 Base-Backbone interact. energy: -0.239 local terms energy: -138.268013 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -40.061 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -543.019969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.019969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.322143 (E_RNA) where: Base-Base interactions energy: -403.870 where: short stacking energy: -154.576 Base-Backbone interact. energy: -0.051 local terms energy: -139.401801 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -18.209 flat angles C4'-P-C4' energy: -22.400 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -46.858 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -533.230559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.230559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.711541 (E_RNA) where: Base-Base interactions energy: -407.127 where: short stacking energy: -150.697 Base-Backbone interact. energy: 0.375 local terms energy: -126.959204 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -37.240 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -435.513821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.513821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.122478 (E_RNA) where: Base-Base interactions energy: -329.156 where: short stacking energy: -123.845 Base-Backbone interact. energy: 0.430 local terms energy: -112.396866 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -22.227 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -29.966 Dist. restrs. and SS energy: 5.609 (S_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: 220 Temperature: 0.900000 Total energy: -598.226085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.226085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.308542 (E_RNA) where: Base-Base interactions energy: -440.921 where: short stacking energy: -171.709 Base-Backbone interact. energy: -0.002 local terms energy: -157.385630 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -48.759 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: 220 Temperature: 0.950000 Total energy: -597.285755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.285755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.494811 (E_RNA) where: Base-Base interactions energy: -437.043 where: short stacking energy: -170.786 Base-Backbone interact. energy: 0.960 local terms energy: -161.411672 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -31.944 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -50.268 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: 4 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -598.813410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.813410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.123640 (E_RNA) where: Base-Base interactions energy: -435.413 where: short stacking energy: -167.974 Base-Backbone interact. energy: -0.012 local terms energy: -165.164965 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.466 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -590.090860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.090860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.323369 (E_RNA) where: Base-Base interactions energy: -434.434 where: short stacking energy: -167.756 Base-Backbone interact. energy: -0.211 local terms energy: -155.678156 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -51.377 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -572.547050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.547050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.777104 (E_RNA) where: Base-Base interactions energy: -414.511 where: short stacking energy: -158.152 Base-Backbone interact. energy: -0.000 local terms energy: -158.266122 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -34.271 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -46.987 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -558.792156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.792156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.556074 (E_RNA) where: Base-Base interactions energy: -411.902 where: short stacking energy: -159.605 Base-Backbone interact. energy: -0.278 local terms energy: -147.375980 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -46.578 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -550.796340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.796340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.199156 (E_RNA) where: Base-Base interactions energy: -419.613 where: short stacking energy: -161.301 Base-Backbone interact. energy: -0.126 local terms energy: -131.459455 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -22.610 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -47.568 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: 7 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -510.630948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.630948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.716586 (E_RNA) where: Base-Base interactions energy: -389.240 where: short stacking energy: -138.867 Base-Backbone interact. energy: -0.810 local terms energy: -124.665976 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -35.834 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: 9, replica: 1 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -520.981387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.981387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.929575 (E_RNA) where: Base-Base interactions energy: -397.795 where: short stacking energy: -150.387 Base-Backbone interact. energy: 0.326 local terms energy: -124.461099 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -38.048 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -434.465003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.465003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.259735 (E_RNA) where: Base-Base interactions energy: -331.133 where: short stacking energy: -117.414 Base-Backbone interact. energy: 0.451 local terms energy: -106.890575 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -30.069 Dist. restrs. and SS energy: 2.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -601.219536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.219536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.531329 (E_RNA) where: Base-Base interactions energy: -444.973 where: short stacking energy: -173.613 Base-Backbone interact. energy: -0.001 local terms energy: -156.557374 where: bonds (distance) C4'-P energy: -31.852 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -47.367 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -599.504467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.504467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.389779 (E_RNA) where: Base-Base interactions energy: -425.814 where: short stacking energy: -163.286 Base-Backbone interact. energy: -0.000 local terms energy: -174.575740 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -34.921 flat angles P-C4'-P energy: -29.724 tors. eta vs tors. theta energy: -51.429 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: 3, replica: 10 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -593.382291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.382291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.502638 (E_RNA) where: Base-Base interactions energy: -435.623 where: short stacking energy: -160.603 Base-Backbone interact. energy: -0.129 local terms energy: -157.750408 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -47.807 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: 2 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -592.957741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.957741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.181139 (E_RNA) where: Base-Base interactions energy: -430.730 where: short stacking energy: -165.378 Base-Backbone interact. energy: -0.002 local terms energy: -162.449889 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -588.540186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.540186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.151500 (E_RNA) where: Base-Base interactions energy: -430.868 where: short stacking energy: -166.423 Base-Backbone interact. energy: -0.157 local terms energy: -158.126811 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -47.559 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: 9 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -556.652901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.652901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.723393 (E_RNA) where: Base-Base interactions energy: -403.499 where: short stacking energy: -156.583 Base-Backbone interact. energy: -0.043 local terms energy: -154.181653 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -46.163 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -560.152123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.152123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.738697 (E_RNA) where: Base-Base interactions energy: -419.016 where: short stacking energy: -163.505 Base-Backbone interact. energy: -0.047 local terms energy: -141.997956 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -529.961429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.961429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.783858 (E_RNA) where: Base-Base interactions energy: -394.660 where: short stacking energy: -148.639 Base-Backbone interact. energy: 0.149 local terms energy: -136.272930 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -41.038 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: 1 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -503.732586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.732586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.229682 (E_RNA) where: Base-Base interactions energy: -376.433 where: short stacking energy: -139.021 Base-Backbone interact. energy: -0.187 local terms energy: -128.610170 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -36.497 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -423.673989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.673989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.997561 (E_RNA) where: Base-Base interactions energy: -308.773 where: short stacking energy: -107.089 Base-Backbone interact. energy: 0.306 local terms energy: -121.147900 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -8.795 tors. eta vs tors. theta energy: -31.964 Dist. restrs. and SS energy: 3.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.617 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -601.759325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.759325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.916509 (E_RNA) where: Base-Base interactions energy: -435.490 where: short stacking energy: -174.257 Base-Backbone interact. energy: -0.001 local terms energy: -166.424794 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -50.768 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -606.211939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.211939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.543168 (E_RNA) where: Base-Base interactions energy: -444.021 where: short stacking energy: -175.122 Base-Backbone interact. energy: -0.004 local terms energy: -162.518198 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -49.541 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: 10 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -601.998474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.998474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.243579 (E_RNA) where: Base-Base interactions energy: -437.040 where: short stacking energy: -167.670 Base-Backbone interact. energy: -0.004 local terms energy: -165.199711 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -51.510 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: 4, replica: 2 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -584.888645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.888645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.264404 (E_RNA) where: Base-Base interactions energy: -428.825 where: short stacking energy: -160.351 Base-Backbone interact. energy: -0.001 local terms energy: -157.740517 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -50.888 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.302 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -554.872437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.872437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.719051 (E_RNA) where: Base-Base interactions energy: -422.400 where: short stacking energy: -167.096 Base-Backbone interact. energy: -0.002 local terms energy: -133.317225 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -45.798 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -571.938291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.938291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.168577 (E_RNA) where: Base-Base interactions energy: -420.589 where: short stacking energy: -164.223 Base-Backbone interact. energy: -0.239 local terms energy: -151.340049 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -47.313 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: 7, replica: 8 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -564.452551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.452551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.018514 (E_RNA) where: Base-Base interactions energy: -416.984 where: short stacking energy: -157.411 Base-Backbone interact. energy: -0.160 local terms energy: -149.184590 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.310 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -528.389263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.389263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.630708 (E_RNA) where: Base-Base interactions energy: -404.919 where: short stacking energy: -152.694 Base-Backbone interact. energy: -0.059 local terms energy: -124.651941 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -16.280 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -39.959 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: 9, replica: 1 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -500.197352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.197352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.773459 (E_RNA) where: Base-Base interactions energy: -370.658 where: short stacking energy: -133.673 Base-Backbone interact. energy: 1.580 local terms energy: -132.695860 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -36.758 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -439.270318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.270318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.093877 (E_RNA) where: Base-Base interactions energy: -337.234 where: short stacking energy: -115.796 Base-Backbone interact. energy: -0.763 local terms energy: -102.819002 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: -29.463 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -594.711674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.711674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.885451 (E_RNA) where: Base-Base interactions energy: -439.477 where: short stacking energy: -169.603 Base-Backbone interact. energy: -0.239 local terms energy: -155.169387 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -48.705 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: 4 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -597.693555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.693555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.056703 (E_RNA) where: Base-Base interactions energy: -432.436 where: short stacking energy: -172.074 Base-Backbone interact. energy: -0.010 local terms energy: -166.842418 where: bonds (distance) C4'-P energy: -30.949 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.231 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -588.208735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.208735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.746118 (E_RNA) where: Base-Base interactions energy: -433.277 where: short stacking energy: -169.867 Base-Backbone interact. energy: -0.477 local terms energy: -154.991656 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -50.325 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: 4, replica: 2 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -588.142489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.142489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.386078 (E_RNA) where: Base-Base interactions energy: -426.671 where: short stacking energy: -167.258 Base-Backbone interact. energy: -0.001 local terms energy: -162.773451 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -48.524 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.060 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -569.671519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.671519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.940750 (E_RNA) where: Base-Base interactions energy: -416.570 where: short stacking energy: -158.647 Base-Backbone interact. energy: -0.289 local terms energy: -153.081181 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -47.422 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: 6, replica: 8 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -565.673194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.673194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.107670 (E_RNA) where: Base-Base interactions energy: -413.974 where: short stacking energy: -154.819 Base-Backbone interact. energy: -0.033 local terms energy: -152.100418 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -47.240 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -563.841335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.841335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.381669 (E_RNA) where: Base-Base interactions energy: -413.702 where: short stacking energy: -156.284 Base-Backbone interact. energy: -0.000 local terms energy: -150.679341 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -47.966 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: 1 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -510.821575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.821575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.902761 (E_RNA) where: Base-Base interactions energy: -380.839 where: short stacking energy: -142.404 Base-Backbone interact. energy: -0.040 local terms energy: -132.023913 where: bonds (distance) C4'-P energy: -13.070 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -38.399 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -514.378661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.378661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.196774 (E_RNA) where: Base-Base interactions energy: -389.379 where: short stacking energy: -143.492 Base-Backbone interact. energy: -0.421 local terms energy: -125.395931 where: bonds (distance) C4'-P energy: -6.025 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -40.873 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -475.758692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.758692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.493928 (E_RNA) where: Base-Base interactions energy: -356.100 where: short stacking energy: -133.955 Base-Backbone interact. energy: -1.402 local terms energy: -124.481276 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -23.117 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -36.264 Dist. restrs. and SS energy: 4.735 (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: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -596.446580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.446580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.660661 (E_RNA) where: Base-Base interactions energy: -437.575 where: short stacking energy: -166.023 Base-Backbone interact. energy: -0.001 local terms energy: -159.085247 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -50.196 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: 4 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -594.803895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.803895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.919735 (E_RNA) where: Base-Base interactions energy: -433.863 where: short stacking energy: -165.307 Base-Backbone interact. energy: -0.002 local terms energy: -161.054511 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -50.941 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: 10 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -592.450017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.450017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.553954 (E_RNA) where: Base-Base interactions energy: -435.213 where: short stacking energy: -165.665 Base-Backbone interact. energy: -0.059 local terms energy: -157.281686 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -51.966 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -583.641250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.641250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.774992 (E_RNA) where: Base-Base interactions energy: -425.366 where: short stacking energy: -163.896 Base-Backbone interact. energy: -0.001 local terms energy: -158.529843 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -575.505485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.505485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.800395 (E_RNA) where: Base-Base interactions energy: -427.757 where: short stacking energy: -165.392 Base-Backbone interact. energy: -0.001 local terms energy: -148.041989 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -49.384 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: 224 Temperature: 1.150000 Total energy: -565.278913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.278913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.791242 (E_RNA) where: Base-Base interactions energy: -421.001 where: short stacking energy: -163.540 Base-Backbone interact. energy: -0.631 local terms energy: -144.286414 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -535.147045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.147045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.930589 (E_RNA) where: Base-Base interactions energy: -397.397 where: short stacking energy: -147.605 Base-Backbone interact. energy: 0.095 local terms energy: -138.628564 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -36.857 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -560.802804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.802804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.898493 (E_RNA) where: Base-Base interactions energy: -413.473 where: short stacking energy: -159.735 Base-Backbone interact. energy: 0.187 local terms energy: -147.612918 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -47.017 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: 9, replica: 3 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -474.212307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.212307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.713264 (E_RNA) where: Base-Base interactions energy: -351.173 where: short stacking energy: -119.692 Base-Backbone interact. energy: -0.296 local terms energy: -125.922147 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -34.024 Dist. restrs. and SS energy: 2.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -483.974529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.974529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.435377 (E_RNA) where: Base-Base interactions energy: -373.214 where: short stacking energy: -139.354 Base-Backbone interact. energy: -0.392 local terms energy: -111.829603 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -36.715 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: 1, replica: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -591.051561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.051561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.393640 (E_RNA) where: Base-Base interactions energy: -426.589 where: short stacking energy: -161.863 Base-Backbone interact. energy: -0.124 local terms energy: -165.100320 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -33.127 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -597.501944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.501944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.784514 (E_RNA) where: Base-Base interactions energy: -435.547 where: short stacking energy: -166.662 Base-Backbone interact. energy: -0.003 local terms energy: -162.234221 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -597.238953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.238953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.432677 (E_RNA) where: Base-Base interactions energy: -427.352 where: short stacking energy: -164.042 Base-Backbone interact. energy: -0.002 local terms energy: -170.079247 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -32.438 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -50.491 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: 2 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -587.589878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.589878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.009767 (E_RNA) where: Base-Base interactions energy: -424.314 where: short stacking energy: -164.712 Base-Backbone interact. energy: 0.628 local terms energy: -164.323507 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -34.439 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -51.673 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: 9 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -576.396330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.396330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.457412 (E_RNA) where: Base-Base interactions energy: -424.107 where: short stacking energy: -163.654 Base-Backbone interact. energy: -0.002 local terms energy: -152.348356 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -577.126997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.126997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.401445 (E_RNA) where: Base-Base interactions energy: -423.906 where: short stacking energy: -167.418 Base-Backbone interact. energy: -0.160 local terms energy: -154.586826 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -51.228 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.251 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -535.035146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.035146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.270374 (E_RNA) where: Base-Base interactions energy: -402.391 where: short stacking energy: -149.355 Base-Backbone interact. energy: 6.166 local terms energy: -141.044834 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -40.028 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: 8, replica: 6 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -558.655941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.655941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.981242 (E_RNA) where: Base-Base interactions energy: -412.830 where: short stacking energy: -161.123 Base-Backbone interact. energy: -0.046 local terms energy: -146.105846 where: bonds (distance) C4'-P energy: -18.428 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -45.526 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: 9, replica: 3 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -501.600350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.600350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.784143 (E_RNA) where: Base-Base interactions energy: -375.815 where: short stacking energy: -138.817 Base-Backbone interact. energy: 1.443 local terms energy: -129.537652 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -33.390 Dist. restrs. and SS energy: 2.184 (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: 7 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -487.474875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.474875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.713933 (E_RNA) where: Base-Base interactions energy: -371.667 where: short stacking energy: -138.741 Base-Backbone interact. energy: 0.465 local terms energy: -121.512076 where: bonds (distance) C4'-P energy: -10.643 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -37.007 Dist. restrs. and SS energy: 5.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -611.804793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.804793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.823996 (E_RNA) where: Base-Base interactions energy: -446.258 where: short stacking energy: -170.506 Base-Backbone interact. energy: -0.047 local terms energy: -165.518515 where: bonds (distance) C4'-P energy: -29.831 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -35.312 flat angles P-C4'-P energy: -27.995 tors. eta vs tors. theta energy: -50.213 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: 2, replica: 5 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -591.796025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.796025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.939610 (E_RNA) where: Base-Base interactions energy: -436.643 where: short stacking energy: -165.059 Base-Backbone interact. energy: -0.003 local terms energy: -155.293059 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -50.099 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: 4 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -587.596902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.596902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.997980 (E_RNA) where: Base-Base interactions energy: -428.279 where: short stacking energy: -165.251 Base-Backbone interact. energy: -0.001 local terms energy: -159.717793 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -578.977405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.977405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.494511 (E_RNA) where: Base-Base interactions energy: -419.679 where: short stacking energy: -162.305 Base-Backbone interact. energy: -0.003 local terms energy: -159.913647 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -575.048645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.048645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.199758 (E_RNA) where: Base-Base interactions energy: -424.350 where: short stacking energy: -157.638 Base-Backbone interact. energy: -0.002 local terms energy: -151.671798 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -569.812925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.812925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.572934 (E_RNA) where: Base-Base interactions energy: -418.763 where: short stacking energy: -162.908 Base-Backbone interact. energy: -0.009 local terms energy: -151.801106 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -569.344976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.344976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.634027 (E_RNA) where: Base-Base interactions energy: -413.873 where: short stacking energy: -157.405 Base-Backbone interact. energy: -0.590 local terms energy: -155.170574 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -48.413 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: 1 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -512.982701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.982701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.230546 (E_RNA) where: Base-Base interactions energy: -375.957 where: short stacking energy: -141.023 Base-Backbone interact. energy: 3.692 local terms energy: -141.965737 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -38.841 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -501.594211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.594211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.318086 (E_RNA) where: Base-Base interactions energy: -372.114 where: short stacking energy: -143.932 Base-Backbone interact. energy: -0.591 local terms energy: -132.613842 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -36.514 Dist. restrs. and SS energy: 3.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -465.710226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.710226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.712296 (E_RNA) where: Base-Base interactions energy: -337.142 where: short stacking energy: -121.300 Base-Backbone interact. energy: -0.499 local terms energy: -131.070906 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -36.669 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: 1, replica: 10 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -612.063209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.063209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.120564 (E_RNA) where: Base-Base interactions energy: -446.126 where: short stacking energy: -170.470 Base-Backbone interact. energy: -0.001 local terms energy: -165.994082 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -28.684 tors. eta vs tors. theta energy: -51.376 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -592.226043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.226043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.690369 (E_RNA) where: Base-Base interactions energy: -434.900 where: short stacking energy: -165.404 Base-Backbone interact. energy: -0.004 local terms energy: -157.786624 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -586.173066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.173066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.298007 (E_RNA) where: Base-Base interactions energy: -428.755 where: short stacking energy: -164.120 Base-Backbone interact. energy: -0.001 local terms energy: -157.541342 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -581.324434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.324434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.852675 (E_RNA) where: Base-Base interactions energy: -426.094 where: short stacking energy: -165.743 Base-Backbone interact. energy: -0.385 local terms energy: -155.373670 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -574.722552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.722552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.623901 (E_RNA) where: Base-Base interactions energy: -417.037 where: short stacking energy: -164.079 Base-Backbone interact. energy: -0.001 local terms energy: -158.585232 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -48.143 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: 6, replica: 6 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -561.620204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.620204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.715107 (E_RNA) where: Base-Base interactions energy: -412.515 where: short stacking energy: -154.763 Base-Backbone interact. energy: -0.001 local terms energy: -149.198875 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -43.672 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: 7, replica: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -555.414168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.414168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.825015 (E_RNA) where: Base-Base interactions energy: -413.870 where: short stacking energy: -157.381 Base-Backbone interact. energy: 0.021 local terms energy: -141.975828 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -47.221 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: 1 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -500.172228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.172228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.180415 (E_RNA) where: Base-Base interactions energy: -376.366 where: short stacking energy: -144.595 Base-Backbone interact. energy: 1.854 local terms energy: -126.668261 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -40.028 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -504.521329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.521329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.932282 (E_RNA) where: Base-Base interactions energy: -381.314 where: short stacking energy: -143.029 Base-Backbone interact. energy: -2.170 local terms energy: -125.598538 where: bonds (distance) C4'-P energy: -14.376 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -41.903 Dist. restrs. and SS energy: 4.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -470.905514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.905514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.313647 (E_RNA) where: Base-Base interactions energy: -358.521 where: short stacking energy: -131.459 Base-Backbone interact. energy: -0.059 local terms energy: -114.733747 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -33.707 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -605.871570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.871570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.076614 (E_RNA) where: Base-Base interactions energy: -435.923 where: short stacking energy: -171.686 Base-Backbone interact. energy: -0.178 local terms energy: -169.976491 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -51.262 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: 228 Temperature: 0.950000 Total energy: -589.789370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.789370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.442981 (E_RNA) where: Base-Base interactions energy: -432.521 where: short stacking energy: -164.084 Base-Backbone interact. energy: 0.696 local terms energy: -158.618326 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -46.406 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: 3, replica: 5 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -592.362556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.362556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.620230 (E_RNA) where: Base-Base interactions energy: -432.082 where: short stacking energy: -162.674 Base-Backbone interact. energy: -0.001 local terms energy: -160.537202 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -597.031098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.031098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.472766 (E_RNA) where: Base-Base interactions energy: -437.106 where: short stacking energy: -169.059 Base-Backbone interact. energy: -0.592 local terms energy: -160.889495 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -566.503523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.503523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.954470 (E_RNA) where: Base-Base interactions energy: -420.695 where: short stacking energy: -163.609 Base-Backbone interact. energy: -0.004 local terms energy: -146.255099 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -46.244 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -573.571488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.571488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.331887 (E_RNA) where: Base-Base interactions energy: -420.409 where: short stacking energy: -156.652 Base-Backbone interact. energy: -0.002 local terms energy: -153.921098 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -553.790155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.790155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.503790 (E_RNA) where: Base-Base interactions energy: -391.207 where: short stacking energy: -154.200 Base-Backbone interact. energy: -0.578 local terms energy: -163.698671 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.980 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -515.989908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.989908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.937862 (E_RNA) where: Base-Base interactions energy: -380.807 where: short stacking energy: -141.122 Base-Backbone interact. energy: -0.557 local terms energy: -135.574279 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -38.669 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -515.704023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.704023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.046507 (E_RNA) where: Base-Base interactions energy: -376.264 where: short stacking energy: -136.498 Base-Backbone interact. energy: 3.886 local terms energy: -143.711946 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -41.183 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -467.003445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.003445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.925661 (E_RNA) where: Base-Base interactions energy: -351.758 where: short stacking energy: -130.917 Base-Backbone interact. energy: -0.128 local terms energy: -121.039811 where: bonds (distance) C4'-P energy: -15.280 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -33.402 Dist. restrs. and SS energy: 5.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -606.497763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.497763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.539850 (E_RNA) where: Base-Base interactions energy: -440.561 where: short stacking energy: -170.261 Base-Backbone interact. energy: -0.001 local terms energy: -165.977997 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -31.831 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -51.463 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: 2, replica: 5 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -589.770920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.770920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.102541 (E_RNA) where: Base-Base interactions energy: -436.060 where: short stacking energy: -164.915 Base-Backbone interact. energy: -0.001 local terms energy: -154.041385 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -47.006 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -586.770889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.770889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.937746 (E_RNA) where: Base-Base interactions energy: -433.862 where: short stacking energy: -163.639 Base-Backbone interact. energy: -0.001 local terms energy: -153.908374 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -48.423 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -572.203231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.203231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.470215 (E_RNA) where: Base-Base interactions energy: -419.712 where: short stacking energy: -160.709 Base-Backbone interact. energy: -0.001 local terms energy: -152.756432 where: bonds (distance) C4'-P energy: -31.005 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -42.358 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -578.902509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.902509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.073594 (E_RNA) where: Base-Base interactions energy: -422.734 where: short stacking energy: -163.938 Base-Backbone interact. energy: -0.001 local terms energy: -158.039148 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.701 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -565.340403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.340403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.663860 (E_RNA) where: Base-Base interactions energy: -418.067 where: short stacking energy: -155.588 Base-Backbone interact. energy: -0.069 local terms energy: -150.285910 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -30.721 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.758 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -575.075705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.075705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.399932 (E_RNA) where: Base-Base interactions energy: -415.034 where: short stacking energy: -155.767 Base-Backbone interact. energy: -0.001 local terms energy: -160.365467 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -512.069671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.069671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.892203 (E_RNA) where: Base-Base interactions energy: -385.643 where: short stacking energy: -145.233 Base-Backbone interact. energy: 0.270 local terms energy: -128.931937 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -40.676 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.412 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -494.934802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.934802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.292660 (E_RNA) where: Base-Base interactions energy: -370.671 where: short stacking energy: -136.674 Base-Backbone interact. energy: -1.325 local terms energy: -124.296090 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -10.618 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -39.136 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -472.755559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.755559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.197526 (E_RNA) where: Base-Base interactions energy: -345.933 where: short stacking energy: -130.099 Base-Backbone interact. energy: 0.795 local terms energy: -130.059614 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -33.829 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -607.976376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.976376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.360018 (E_RNA) where: Base-Base interactions energy: -441.165 where: short stacking energy: -166.883 Base-Backbone interact. energy: -0.002 local terms energy: -167.193368 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -31.892 flat angles C4'-P-C4' energy: -35.209 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -595.065275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.065275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.494040 (E_RNA) where: Base-Base interactions energy: -429.705 where: short stacking energy: -166.936 Base-Backbone interact. energy: -0.001 local terms energy: -165.787816 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -48.356 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: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -580.605251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.605251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.921280 (E_RNA) where: Base-Base interactions energy: -417.851 where: short stacking energy: -157.234 Base-Backbone interact. energy: -0.010 local terms energy: -163.060622 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -567.820381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.820381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.180113 (E_RNA) where: Base-Base interactions energy: -427.904 where: short stacking energy: -165.922 Base-Backbone interact. energy: -0.008 local terms energy: -140.267667 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -42.908 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: 2 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -568.216135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.216135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.347873 (E_RNA) where: Base-Base interactions energy: -426.831 where: short stacking energy: -159.836 Base-Backbone interact. energy: -0.008 local terms energy: -141.509443 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -45.470 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: 6, replica: 8 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -567.491870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.491870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.910200 (E_RNA) where: Base-Base interactions energy: -415.924 where: short stacking energy: -161.876 Base-Backbone interact. energy: -0.239 local terms energy: -152.188853 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -50.540 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -508.954118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.954118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.057608 (E_RNA) where: Base-Base interactions energy: -372.901 where: short stacking energy: -138.522 Base-Backbone interact. energy: -0.653 local terms energy: -137.561582 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -40.597 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -554.862654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.862654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.214348 (E_RNA) where: Base-Base interactions energy: -417.904 where: short stacking energy: -162.510 Base-Backbone interact. energy: -0.043 local terms energy: -137.267699 where: bonds (distance) C4'-P energy: -11.653 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -46.354 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -490.541876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.541876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.489418 (E_RNA) where: Base-Base interactions energy: -372.949 where: short stacking energy: -140.955 Base-Backbone interact. energy: 2.758 local terms energy: -121.298770 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -34.762 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -463.653408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.653408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.695517 (E_RNA) where: Base-Base interactions energy: -341.172 where: short stacking energy: -135.930 Base-Backbone interact. energy: 2.191 local terms energy: -129.714768 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -34.887 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: 1, replica: 10 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -602.814998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.814998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.058989 (E_RNA) where: Base-Base interactions energy: -441.646 where: short stacking energy: -172.681 Base-Backbone interact. energy: -0.002 local terms energy: -161.411277 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -594.666517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.666517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.859197 (E_RNA) where: Base-Base interactions energy: -432.606 where: short stacking energy: -169.786 Base-Backbone interact. energy: -0.002 local terms energy: -162.250925 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -32.803 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -48.635 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -590.929016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.929016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.150844 (E_RNA) where: Base-Base interactions energy: -420.666 where: short stacking energy: -163.709 Base-Backbone interact. energy: -0.001 local terms energy: -170.483891 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -32.208 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -49.882 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: 2 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -592.315945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.315945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.624140 (E_RNA) where: Base-Base interactions energy: -436.233 where: short stacking energy: -165.970 Base-Backbone interact. energy: 0.800 local terms energy: -157.190357 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -565.760642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.760642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.119839 (E_RNA) where: Base-Base interactions energy: -419.088 where: short stacking energy: -159.520 Base-Backbone interact. energy: -0.009 local terms energy: -147.022601 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -565.074673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.074673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.413479 (E_RNA) where: Base-Base interactions energy: -413.078 where: short stacking energy: -160.924 Base-Backbone interact. energy: -0.007 local terms energy: -152.328981 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -50.308 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: 3 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -520.042303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.042303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.601675 (E_RNA) where: Base-Base interactions energy: -397.356 where: short stacking energy: -147.720 Base-Backbone interact. energy: 2.452 local terms energy: -126.014474 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -38.586 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -560.694787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.694787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.956690 (E_RNA) where: Base-Base interactions energy: -420.543 where: short stacking energy: -155.428 Base-Backbone interact. energy: -0.001 local terms energy: -140.411848 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -48.005 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: 1 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -488.677845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.677845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.406553 (E_RNA) where: Base-Base interactions energy: -363.795 where: short stacking energy: -134.756 Base-Backbone interact. energy: -0.338 local terms energy: -125.273109 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -38.734 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -463.009032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.009032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.458357 (E_RNA) where: Base-Base interactions energy: -329.359 where: short stacking energy: -131.483 Base-Backbone interact. energy: -2.488 local terms energy: -135.611942 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -37.559 Dist. restrs. and SS energy: 4.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -599.013882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.013882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.129547 (E_RNA) where: Base-Base interactions energy: -440.536 where: short stacking energy: -171.753 Base-Backbone interact. energy: -0.028 local terms energy: -158.565500 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -596.722633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.722633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.991710 (E_RNA) where: Base-Base interactions energy: -434.289 where: short stacking energy: -164.877 Base-Backbone interact. energy: -0.001 local terms energy: -162.701510 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -49.747 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: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -596.484902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.484902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.568994 (E_RNA) where: Base-Base interactions energy: -446.020 where: short stacking energy: -169.198 Base-Backbone interact. energy: -0.003 local terms energy: -150.545889 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -46.780 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: 4, replica: 2 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -576.087530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.087530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.315788 (E_RNA) where: Base-Base interactions energy: -425.281 where: short stacking energy: -163.632 Base-Backbone interact. energy: -0.002 local terms energy: -151.032396 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -50.202 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: 5, replica: 8 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -576.538330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.538330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.733520 (E_RNA) where: Base-Base interactions energy: -428.400 where: short stacking energy: -164.644 Base-Backbone interact. energy: -0.003 local terms energy: -148.330987 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -28.679 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -571.006241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.006241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.294089 (E_RNA) where: Base-Base interactions energy: -420.890 where: short stacking energy: -157.768 Base-Backbone interact. energy: -0.001 local terms energy: -150.403386 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -46.675 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: 232 Temperature: 1.200000 Total energy: -584.930540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.930540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.101111 (E_RNA) where: Base-Base interactions energy: -423.262 where: short stacking energy: -163.253 Base-Backbone interact. energy: -0.003 local terms energy: -161.836787 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -51.852 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: 3 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -513.675301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.675301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.370300 (E_RNA) where: Base-Base interactions energy: -389.225 where: short stacking energy: -142.362 Base-Backbone interact. energy: 0.467 local terms energy: -125.612530 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -38.294 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: 9, replica: 7 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -460.705599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.705599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.206917 (E_RNA) where: Base-Base interactions energy: -334.536 where: short stacking energy: -120.947 Base-Backbone interact. energy: -0.456 local terms energy: -127.215611 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -35.348 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: 1 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -477.572983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.572983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.317520 (E_RNA) where: Base-Base interactions energy: -347.987 where: short stacking energy: -130.495 Base-Backbone interact. energy: 1.086 local terms energy: -133.416187 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -20.311 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -35.583 Dist. restrs. and SS energy: 2.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -605.395166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.395166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.497370 (E_RNA) where: Base-Base interactions energy: -439.442 where: short stacking energy: -173.289 Base-Backbone interact. energy: -0.002 local terms energy: -166.053480 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -50.800 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: 5 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -600.811828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.811828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.041135 (E_RNA) where: Base-Base interactions energy: -440.704 where: short stacking energy: -168.599 Base-Backbone interact. energy: -0.001 local terms energy: -160.336151 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -585.543769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.543769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.731773 (E_RNA) where: Base-Base interactions energy: -428.222 where: short stacking energy: -165.156 Base-Backbone interact. energy: -0.005 local terms energy: -157.504335 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -48.049 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -588.685072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.685072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.709822 (E_RNA) where: Base-Base interactions energy: -431.765 where: short stacking energy: -168.413 Base-Backbone interact. energy: -0.001 local terms energy: -158.632242 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -583.147805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.147805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.522411 (E_RNA) where: Base-Base interactions energy: -424.968 where: short stacking energy: -164.549 Base-Backbone interact. energy: -0.001 local terms energy: -158.553744 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -51.547 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -577.898645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.898645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.256133 (E_RNA) where: Base-Base interactions energy: -419.712 where: short stacking energy: -162.848 Base-Backbone interact. energy: -0.043 local terms energy: -158.501442 where: bonds (distance) C4'-P energy: -30.269 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -48.379 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: 6 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -567.710423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.710423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.004775 (E_RNA) where: Base-Base interactions energy: -416.297 where: short stacking energy: -156.391 Base-Backbone interact. energy: 0.915 local terms energy: -152.623208 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -47.527 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: 8, replica: 7 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -486.557286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.557286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.975230 (E_RNA) where: Base-Base interactions energy: -373.031 where: short stacking energy: -136.603 Base-Backbone interact. energy: -0.625 local terms energy: -114.318932 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -32.468 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -510.771564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.771564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.274222 (E_RNA) where: Base-Base interactions energy: -393.740 where: short stacking energy: -144.407 Base-Backbone interact. energy: -0.616 local terms energy: -116.918864 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -37.277 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -487.530909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.530909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.081979 (E_RNA) where: Base-Base interactions energy: -367.510 where: short stacking energy: -135.823 Base-Backbone interact. energy: -0.301 local terms energy: -120.270466 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -17.661 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -35.715 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: 1, replica: 5 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -606.030126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.030126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.336786 (E_RNA) where: Base-Base interactions energy: -444.367 where: short stacking energy: -170.767 Base-Backbone interact. energy: -0.003 local terms energy: -161.966103 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -35.469 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -592.480211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.480211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.821103 (E_RNA) where: Base-Base interactions energy: -433.356 where: short stacking energy: -167.947 Base-Backbone interact. energy: -0.001 local terms energy: -159.463751 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -597.157378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.157378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.408336 (E_RNA) where: Base-Base interactions energy: -435.718 where: short stacking energy: -166.758 Base-Backbone interact. energy: -0.002 local terms energy: -161.688878 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -51.884 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: 10 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -575.664913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.664913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.075490 (E_RNA) where: Base-Base interactions energy: -424.868 where: short stacking energy: -159.592 Base-Backbone interact. energy: -0.265 local terms energy: -150.942406 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -31.696 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -47.524 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: 9 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -578.502901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.502901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.797258 (E_RNA) where: Base-Base interactions energy: -425.321 where: short stacking energy: -156.165 Base-Backbone interact. energy: -0.005 local terms energy: -153.470449 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -49.990 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: 2 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -568.086213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.086213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.161474 (E_RNA) where: Base-Base interactions energy: -407.459 where: short stacking energy: -154.878 Base-Backbone interact. energy: -0.006 local terms energy: -160.696639 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -50.302 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: 7, replica: 6 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -553.337924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.337924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.478645 (E_RNA) where: Base-Base interactions energy: -412.265 where: short stacking energy: -157.983 Base-Backbone interact. energy: -0.002 local terms energy: -141.211788 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -45.586 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: 7 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -487.061851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.061851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.117574 (E_RNA) where: Base-Base interactions energy: -364.086 where: short stacking energy: -132.856 Base-Backbone interact. energy: -0.180 local terms energy: -125.851509 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -35.645 Dist. restrs. and SS energy: 3.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -500.974298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.974298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.927970 (E_RNA) where: Base-Base interactions energy: -382.533 where: short stacking energy: -141.394 Base-Backbone interact. energy: -0.487 local terms energy: -119.908196 where: bonds (distance) C4'-P energy: -15.997 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -36.193 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -487.752142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.752142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.938124 (E_RNA) where: Base-Base interactions energy: -361.351 where: short stacking energy: -133.233 Base-Backbone interact. energy: 1.426 local terms energy: -130.961564 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -37.599 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -607.570346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.570346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.738823 (E_RNA) where: Base-Base interactions energy: -440.459 where: short stacking energy: -166.924 Base-Backbone interact. energy: -0.002 local terms energy: -167.278504 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -31.342 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -51.621 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: 8 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -592.754880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.754880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.553508 (E_RNA) where: Base-Base interactions energy: -439.106 where: short stacking energy: -176.523 Base-Backbone interact. energy: -0.001 local terms energy: -155.812463 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.366 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -594.816897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.816897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.027653 (E_RNA) where: Base-Base interactions energy: -437.704 where: short stacking energy: -165.623 Base-Backbone interact. energy: -0.002 local terms energy: -157.321912 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -50.927 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: 9 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -588.431415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.431415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.806695 (E_RNA) where: Base-Base interactions energy: -428.034 where: short stacking energy: -164.366 Base-Backbone interact. energy: -0.003 local terms energy: -160.769842 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -35.351 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -569.318531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.318531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.665214 (E_RNA) where: Base-Base interactions energy: -424.062 where: short stacking energy: -164.721 Base-Backbone interact. energy: -0.000 local terms energy: -145.602835 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -572.417866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.417866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.518066 (E_RNA) where: Base-Base interactions energy: -419.639 where: short stacking energy: -164.706 Base-Backbone interact. energy: -0.060 local terms energy: -152.818720 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -48.716 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -554.606516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.606516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.821046 (E_RNA) where: Base-Base interactions energy: -415.946 where: short stacking energy: -160.653 Base-Backbone interact. energy: 0.072 local terms energy: -139.686031 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -516.384544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.384544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.794710 (E_RNA) where: Base-Base interactions energy: -378.350 where: short stacking energy: -135.698 Base-Backbone interact. energy: 0.324 local terms energy: -138.768236 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -37.117 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: 9, replica: 7 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -488.647917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.647917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.244045 (E_RNA) where: Base-Base interactions energy: -360.245 where: short stacking energy: -131.318 Base-Backbone interact. energy: -0.793 local terms energy: -129.206755 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -17.966 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -37.678 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: 3 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -498.480325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.480325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.387038 (E_RNA) where: Base-Base interactions energy: -370.346 where: short stacking energy: -143.529 Base-Backbone interact. energy: 1.533 local terms energy: -131.573506 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -39.792 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: 5 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -601.422966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.422966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.538365 (E_RNA) where: Base-Base interactions energy: -437.089 where: short stacking energy: -169.064 Base-Backbone interact. energy: -0.001 local terms energy: -164.448474 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -596.246284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.246284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.327260 (E_RNA) where: Base-Base interactions energy: -436.585 where: short stacking energy: -170.857 Base-Backbone interact. energy: -0.169 local terms energy: -160.069843 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -588.625714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.625714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.262670 (E_RNA) where: Base-Base interactions energy: -426.904 where: short stacking energy: -162.120 Base-Backbone interact. energy: -0.000 local terms energy: -162.511308 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -35.333 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -47.981 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -587.321968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.321968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.342472 (E_RNA) where: Base-Base interactions energy: -431.820 where: short stacking energy: -164.572 Base-Backbone interact. energy: -0.001 local terms energy: -158.364789 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -48.529 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.843 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -576.105308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.105308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.584965 (E_RNA) where: Base-Base interactions energy: -422.701 where: short stacking energy: -161.241 Base-Backbone interact. energy: -0.003 local terms energy: -153.881112 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -51.451 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: 6, replica: 6 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -567.168855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.168855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.617508 (E_RNA) where: Base-Base interactions energy: -405.251 where: short stacking energy: -153.846 Base-Backbone interact. energy: -0.239 local terms energy: -162.127552 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -47.126 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: 2 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -571.913534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.913534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.106998 (E_RNA) where: Base-Base interactions energy: -414.333 where: short stacking energy: -156.582 Base-Backbone interact. energy: -0.000 local terms energy: -157.773349 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -50.424 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: 1 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -504.007646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.007646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.385129 (E_RNA) where: Base-Base interactions energy: -364.011 where: short stacking energy: -137.767 Base-Backbone interact. energy: -0.121 local terms energy: -141.252683 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -35.597 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -502.444325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.444325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.514026 (E_RNA) where: Base-Base interactions energy: -382.670 where: short stacking energy: -145.439 Base-Backbone interact. energy: -0.199 local terms energy: -121.644585 where: bonds (distance) C4'-P energy: -11.347 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -38.230 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -495.459683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.459683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.179777 (E_RNA) where: Base-Base interactions energy: -370.908 where: short stacking energy: -137.697 Base-Backbone interact. energy: 0.672 local terms energy: -128.943555 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -38.898 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: 5 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -596.854238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.854238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.068001 (E_RNA) where: Base-Base interactions energy: -441.441 where: short stacking energy: -169.072 Base-Backbone interact. energy: -0.004 local terms energy: -155.622737 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -595.916606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.916606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.431713 (E_RNA) where: Base-Base interactions energy: -437.339 where: short stacking energy: -169.522 Base-Backbone interact. energy: -0.002 local terms energy: -162.514179 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -49.713 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.423 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -598.587058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.587058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.898076 (E_RNA) where: Base-Base interactions energy: -432.136 where: short stacking energy: -159.349 Base-Backbone interact. energy: -0.001 local terms energy: -166.761559 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -50.649 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -589.224612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.224612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.875339 (E_RNA) where: Base-Base interactions energy: -424.302 where: short stacking energy: -164.373 Base-Backbone interact. energy: -0.016 local terms energy: -165.590769 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -52.133 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -576.031140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.031140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.278237 (E_RNA) where: Base-Base interactions energy: -429.220 where: short stacking energy: -160.283 Base-Backbone interact. energy: -0.132 local terms energy: -147.120012 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -565.594175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.594175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.631615 (E_RNA) where: Base-Base interactions energy: -417.578 where: short stacking energy: -160.338 Base-Backbone interact. energy: -0.001 local terms energy: -148.052322 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -561.746398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.746398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.723809 (E_RNA) where: Base-Base interactions energy: -400.907 where: short stacking energy: -156.591 Base-Backbone interact. energy: -0.020 local terms energy: -161.796992 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -35.483 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -501.318669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.318669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.683337 (E_RNA) where: Base-Base interactions energy: -383.459 where: short stacking energy: -144.273 Base-Backbone interact. energy: 1.197 local terms energy: -121.421742 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -34.271 Dist. restrs. and SS energy: 2.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -480.232916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.232916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.418690 (E_RNA) where: Base-Base interactions energy: -357.201 where: short stacking energy: -130.797 Base-Backbone interact. energy: -0.898 local terms energy: -126.319728 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -21.754 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -38.566 Dist. restrs. and SS energy: 4.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -509.305009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.305009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.130383 (E_RNA) where: Base-Base interactions energy: -383.557 where: short stacking energy: -149.166 Base-Backbone interact. energy: -0.604 local terms energy: -129.969334 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -39.699 Dist. restrs. and SS energy: 4.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -604.905165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.905165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.197777 (E_RNA) where: Base-Base interactions energy: -444.490 where: short stacking energy: -171.878 Base-Backbone interact. energy: -0.045 local terms energy: -160.936557 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -51.003 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -601.671456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.671456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.876593 (E_RNA) where: Base-Base interactions energy: -435.064 where: short stacking energy: -165.634 Base-Backbone interact. energy: -0.280 local terms energy: -166.532277 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -48.702 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: 4 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -591.459979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.459979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.596777 (E_RNA) where: Base-Base interactions energy: -428.341 where: short stacking energy: -162.123 Base-Backbone interact. energy: -0.163 local terms energy: -163.092804 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -589.368500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.368500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.539543 (E_RNA) where: Base-Base interactions energy: -439.348 where: short stacking energy: -170.546 Base-Backbone interact. energy: -0.001 local terms energy: -150.872134 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -47.967 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -580.690632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.690632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.808917 (E_RNA) where: Base-Base interactions energy: -422.330 where: short stacking energy: -160.689 Base-Backbone interact. energy: -0.001 local terms energy: -158.477530 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -48.779 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: 10 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -563.384119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.384119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.718346 (E_RNA) where: Base-Base interactions energy: -408.965 where: short stacking energy: -160.452 Base-Backbone interact. energy: -0.039 local terms energy: -157.217151 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -48.426 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.502 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -536.809084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.809084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.679960 (E_RNA) where: Base-Base interactions energy: -402.307 where: short stacking energy: -145.379 Base-Backbone interact. energy: -0.748 local terms energy: -135.624953 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -37.509 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -557.330168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.330168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.812014 (E_RNA) where: Base-Base interactions energy: -404.967 where: short stacking energy: -156.065 Base-Backbone interact. energy: -0.062 local terms energy: -152.783166 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -501.479136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.479136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.123183 (E_RNA) where: Base-Base interactions energy: -386.290 where: short stacking energy: -141.829 Base-Backbone interact. energy: 3.718 local terms energy: -119.551112 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -36.317 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -504.147774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.147774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.713385 (E_RNA) where: Base-Base interactions energy: -378.375 where: short stacking energy: -142.533 Base-Backbone interact. energy: 1.988 local terms energy: -132.326266 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -41.656 Dist. restrs. and SS energy: 4.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -603.922995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.922995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.110140 (E_RNA) where: Base-Base interactions energy: -448.444 where: short stacking energy: -170.200 Base-Backbone interact. energy: -0.360 local terms energy: -155.306509 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -48.232 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: 4 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -594.478185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.478185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.615517 (E_RNA) where: Base-Base interactions energy: -436.500 where: short stacking energy: -169.079 Base-Backbone interact. energy: -0.002 local terms energy: -158.113391 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -48.907 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: 5 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -590.578349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.578349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.894783 (E_RNA) where: Base-Base interactions energy: -428.678 where: short stacking energy: -168.256 Base-Backbone interact. energy: -0.574 local terms energy: -161.642358 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -35.270 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -50.400 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -589.453286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.453286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.682899 (E_RNA) where: Base-Base interactions energy: -429.894 where: short stacking energy: -164.745 Base-Backbone interact. energy: -0.008 local terms energy: -161.275987 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -35.189 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.495 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -587.744491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.744491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.305376 (E_RNA) where: Base-Base interactions energy: -429.522 where: short stacking energy: -169.388 Base-Backbone interact. energy: -0.000 local terms energy: -159.116830 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -556.969109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.969109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.171505 (E_RNA) where: Base-Base interactions energy: -417.362 where: short stacking energy: -157.148 Base-Backbone interact. energy: -0.004 local terms energy: -139.973297 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -46.789 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -540.337177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.337177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.179492 (E_RNA) where: Base-Base interactions energy: -397.656 where: short stacking energy: -145.077 Base-Backbone interact. energy: 0.719 local terms energy: -144.901227 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -41.133 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -548.207578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.207578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.591034 (E_RNA) where: Base-Base interactions energy: -412.141 where: short stacking energy: -157.613 Base-Backbone interact. energy: 0.520 local terms energy: -136.970602 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -46.885 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -510.886010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.886010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.959355 (E_RNA) where: Base-Base interactions energy: -374.196 where: short stacking energy: -141.310 Base-Backbone interact. energy: -0.764 local terms energy: -136.998677 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -35.421 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: 10, replica: 7 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -507.430940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.430940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.949923 (E_RNA) where: Base-Base interactions energy: -386.113 where: short stacking energy: -139.310 Base-Backbone interact. energy: 1.799 local terms energy: -123.635551 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -17.345 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -40.572 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: 1, replica: 4 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -603.791242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.791242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.897311 (E_RNA) where: Base-Base interactions energy: -442.046 where: short stacking energy: -173.852 Base-Backbone interact. energy: -0.172 local terms energy: -161.679334 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -50.981 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -591.800799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.800799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.916798 (E_RNA) where: Base-Base interactions energy: -433.528 where: short stacking energy: -163.739 Base-Backbone interact. energy: -0.001 local terms energy: -158.387847 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -49.348 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: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -594.376247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.376247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.727184 (E_RNA) where: Base-Base interactions energy: -442.104 where: short stacking energy: -168.037 Base-Backbone interact. energy: -0.002 local terms energy: -152.620944 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -47.603 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: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -584.168712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.168712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.381657 (E_RNA) where: Base-Base interactions energy: -425.095 where: short stacking energy: -162.810 Base-Backbone interact. energy: -0.212 local terms energy: -159.074952 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -50.621 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: 5, replica: 10 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -573.686444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.686444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.796652 (E_RNA) where: Base-Base interactions energy: -429.590 where: short stacking energy: -164.901 Base-Backbone interact. energy: -0.002 local terms energy: -144.512964 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -576.669944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.669944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.711399 (E_RNA) where: Base-Base interactions energy: -425.965 where: short stacking energy: -163.453 Base-Backbone interact. energy: -0.043 local terms energy: -150.703855 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -550.335348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.335348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.696198 (E_RNA) where: Base-Base interactions energy: -408.607 where: short stacking energy: -157.090 Base-Backbone interact. energy: -0.003 local terms energy: -142.086651 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -47.871 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: 3 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -532.498019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.498019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.866688 (E_RNA) where: Base-Base interactions energy: -395.439 where: short stacking energy: -145.804 Base-Backbone interact. energy: 4.385 local terms energy: -142.812862 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -42.118 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -509.476537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.476537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.585106 (E_RNA) where: Base-Base interactions energy: -389.309 where: short stacking energy: -134.408 Base-Backbone interact. energy: -0.303 local terms energy: -120.972580 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -14.336 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -35.272 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -477.898087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.898087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.400396 (E_RNA) where: Base-Base interactions energy: -353.608 where: short stacking energy: -138.815 Base-Backbone interact. energy: -0.671 local terms energy: -125.121678 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -16.903 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -36.676 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -605.369185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.369185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.528625 (E_RNA) where: Base-Base interactions energy: -437.988 where: short stacking energy: -167.524 Base-Backbone interact. energy: -0.001 local terms energy: -167.824545 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -593.952920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.952920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.088760 (E_RNA) where: Base-Base interactions energy: -433.791 where: short stacking energy: -164.564 Base-Backbone interact. energy: -1.237 local terms energy: -159.060901 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -48.315 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: 9 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -589.291148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.291148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.522553 (E_RNA) where: Base-Base interactions energy: -438.771 where: short stacking energy: -169.796 Base-Backbone interact. energy: -0.010 local terms energy: -150.741317 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -48.418 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: 5 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -582.337740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.337740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.445013 (E_RNA) where: Base-Base interactions energy: -420.816 where: short stacking energy: -159.645 Base-Backbone interact. energy: -0.261 local terms energy: -161.368054 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -48.256 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: 5, replica: 10 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -574.749315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.749315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.202558 (E_RNA) where: Base-Base interactions energy: -426.543 where: short stacking energy: -164.332 Base-Backbone interact. energy: -0.013 local terms energy: -150.320968 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.675 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -564.999541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.999541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.590595 (E_RNA) where: Base-Base interactions energy: -419.464 where: short stacking energy: -163.429 Base-Backbone interact. energy: -0.001 local terms energy: -146.125080 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -48.635 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -564.986397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.986397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.276646 (E_RNA) where: Base-Base interactions energy: -423.802 where: short stacking energy: -166.251 Base-Backbone interact. energy: -0.042 local terms energy: -141.786540 where: bonds (distance) C4'-P energy: -13.073 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -524.180374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.180374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.727268 (E_RNA) where: Base-Base interactions energy: -393.806 where: short stacking energy: -136.064 Base-Backbone interact. energy: -1.491 local terms energy: -129.430232 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -41.141 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -507.114574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.114574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.615088 (E_RNA) where: Base-Base interactions energy: -388.722 where: short stacking energy: -143.751 Base-Backbone interact. energy: 3.487 local terms energy: -122.631489 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -38.637 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -482.621221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.621221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.977187 (E_RNA) where: Base-Base interactions energy: -362.075 where: short stacking energy: -127.207 Base-Backbone interact. energy: -0.176 local terms energy: -121.725519 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -33.509 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -598.838676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.838676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.988995 (E_RNA) where: Base-Base interactions energy: -446.050 where: short stacking energy: -171.159 Base-Backbone interact. energy: -0.000 local terms energy: -152.938925 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -600.240119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.240119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.486202 (E_RNA) where: Base-Base interactions energy: -432.653 where: short stacking energy: -165.948 Base-Backbone interact. energy: -0.006 local terms energy: -167.826834 where: bonds (distance) C4'-P energy: -30.980 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -48.033 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: 242 Temperature: 1.000000 Total energy: -598.216692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.216692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.520435 (E_RNA) where: Base-Base interactions energy: -429.830 where: short stacking energy: -162.630 Base-Backbone interact. energy: -0.167 local terms energy: -168.523606 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -51.865 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: 5 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -577.430277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.430277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.743136 (E_RNA) where: Base-Base interactions energy: -438.162 where: short stacking energy: -168.596 Base-Backbone interact. energy: -0.003 local terms energy: -139.578073 where: bonds (distance) C4'-P energy: -14.705 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -569.810200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.810200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.601553 (E_RNA) where: Base-Base interactions energy: -419.645 where: short stacking energy: -160.096 Base-Backbone interact. energy: -0.005 local terms energy: -150.952232 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -48.791 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: 6, replica: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -575.367570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.367570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.643255 (E_RNA) where: Base-Base interactions energy: -418.982 where: short stacking energy: -157.942 Base-Backbone interact. energy: -0.002 local terms energy: -156.890866 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -49.145 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -556.785850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.785850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.552411 (E_RNA) where: Base-Base interactions energy: -407.259 where: short stacking energy: -158.022 Base-Backbone interact. energy: -0.002 local terms energy: -150.290792 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -47.654 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: 8, replica: 7 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -529.156777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.156777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.721141 (E_RNA) where: Base-Base interactions energy: -393.106 where: short stacking energy: -149.662 Base-Backbone interact. energy: -0.733 local terms energy: -135.882626 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -40.469 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: 9, replica: 1 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -496.467046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.467046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.342477 (E_RNA) where: Base-Base interactions energy: -362.335 where: short stacking energy: -132.583 Base-Backbone interact. energy: -0.211 local terms energy: -135.797012 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -36.386 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -487.524802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.524802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.282938 (E_RNA) where: Base-Base interactions energy: -370.998 where: short stacking energy: -133.241 Base-Backbone interact. energy: -0.287 local terms energy: -119.117548 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -37.502 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.120 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -601.680004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.680004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.871992 (E_RNA) where: Base-Base interactions energy: -434.588 where: short stacking energy: -166.462 Base-Backbone interact. energy: -0.000 local terms energy: -168.080629 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -32.708 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -592.761156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.761156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.902666 (E_RNA) where: Base-Base interactions energy: -435.409 where: short stacking energy: -167.260 Base-Backbone interact. energy: -0.001 local terms energy: -157.492646 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -589.826022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.826022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.069642 (E_RNA) where: Base-Base interactions energy: -439.886 where: short stacking energy: -166.993 Base-Backbone interact. energy: -0.001 local terms energy: -150.183296 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -48.308 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -574.153642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.153642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.346958 (E_RNA) where: Base-Base interactions energy: -419.010 where: short stacking energy: -160.714 Base-Backbone interact. energy: -0.561 local terms energy: -154.775621 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -32.560 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -50.134 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: 5, replica: 5 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -572.706199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.706199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.095197 (E_RNA) where: Base-Base interactions energy: -423.248 where: short stacking energy: -160.143 Base-Backbone interact. energy: -0.023 local terms energy: -149.824902 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -47.953 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: 243 Temperature: 1.150000 Total energy: -572.598054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.598054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.906313 (E_RNA) where: Base-Base interactions energy: -417.349 where: short stacking energy: -158.969 Base-Backbone interact. energy: -0.002 local terms energy: -155.657584 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -46.937 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -565.884033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.884033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.009340 (E_RNA) where: Base-Base interactions energy: -411.718 where: short stacking energy: -155.766 Base-Backbone interact. energy: -0.001 local terms energy: -154.321477 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -49.957 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -533.775754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.775754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.238432 (E_RNA) where: Base-Base interactions energy: -400.927 where: short stacking energy: -149.171 Base-Backbone interact. energy: -1.136 local terms energy: -132.175365 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -40.212 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: 9, replica: 1 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -482.927449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.927449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.919547 (E_RNA) where: Base-Base interactions energy: -357.953 where: short stacking energy: -134.771 Base-Backbone interact. energy: -1.384 local terms energy: -126.582267 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -36.512 Dist. restrs. and SS energy: 2.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -488.037557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.037557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.988567 (E_RNA) where: Base-Base interactions energy: -370.787 where: short stacking energy: -130.047 Base-Backbone interact. energy: -0.464 local terms energy: -117.737824 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -39.186 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -609.223788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.223788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.449340 (E_RNA) where: Base-Base interactions energy: -438.786 where: short stacking energy: -164.482 Base-Backbone interact. energy: -0.000 local terms energy: -170.662646 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -34.950 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -52.011 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: 244 Temperature: 0.950000 Total energy: -587.115278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.115278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.486501 (E_RNA) where: Base-Base interactions energy: -438.110 where: short stacking energy: -167.367 Base-Backbone interact. energy: -0.041 local terms energy: -149.412745 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -47.813 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -591.661361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.661361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.263302 (E_RNA) where: Base-Base interactions energy: -427.862 where: short stacking energy: -169.187 Base-Backbone interact. energy: -0.295 local terms energy: -164.105865 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -50.895 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: 6 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -574.487957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.487957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.743475 (E_RNA) where: Base-Base interactions energy: -422.817 where: short stacking energy: -164.171 Base-Backbone interact. energy: -0.120 local terms energy: -152.566399 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -48.080 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -567.696877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.696877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.174632 (E_RNA) where: Base-Base interactions energy: -418.524 where: short stacking energy: -153.876 Base-Backbone interact. energy: 1.037 local terms energy: -150.687196 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -571.304976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.304976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.826456 (E_RNA) where: Base-Base interactions energy: -428.462 where: short stacking energy: -164.585 Base-Backbone interact. energy: -0.006 local terms energy: -145.505732 where: bonds (distance) C4'-P energy: -14.652 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.147 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -559.004272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.004272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.425615 (E_RNA) where: Base-Base interactions energy: -413.693 where: short stacking energy: -158.789 Base-Backbone interact. energy: -0.001 local terms energy: -146.400285 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -47.915 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -522.894643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.894643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.295591 (E_RNA) where: Base-Base interactions energy: -384.068 where: short stacking energy: -140.310 Base-Backbone interact. energy: -1.174 local terms energy: -138.054079 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -41.084 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -516.391737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.391737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.096128 (E_RNA) where: Base-Base interactions energy: -382.353 where: short stacking energy: -137.918 Base-Backbone interact. energy: -0.414 local terms energy: -134.328944 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -40.438 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -493.301295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.301295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.206051 (E_RNA) where: Base-Base interactions energy: -368.459 where: short stacking energy: -136.259 Base-Backbone interact. energy: 2.435 local terms energy: -128.182233 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -36.482 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: 1, replica: 4 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -602.706545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.706545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.868878 (E_RNA) where: Base-Base interactions energy: -438.723 where: short stacking energy: -165.460 Base-Backbone interact. energy: -0.002 local terms energy: -164.143196 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -49.515 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: 9 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -593.643984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.643984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.708955 (E_RNA) where: Base-Base interactions energy: -435.543 where: short stacking energy: -164.072 Base-Backbone interact. energy: -0.005 local terms energy: -158.161678 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -46.833 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -581.825998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.825998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.329683 (E_RNA) where: Base-Base interactions energy: -431.350 where: short stacking energy: -164.600 Base-Backbone interact. energy: -0.001 local terms energy: -150.978931 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -47.606 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -577.437173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.437173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.032086 (E_RNA) where: Base-Base interactions energy: -418.818 where: short stacking energy: -159.015 Base-Backbone interact. energy: -0.412 local terms energy: -159.027736 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -46.963 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -586.702893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.702893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.236257 (E_RNA) where: Base-Base interactions energy: -431.356 where: short stacking energy: -165.721 Base-Backbone interact. energy: -0.003 local terms energy: -155.877402 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -49.156 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: 10 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -581.275924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.275924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.561217 (E_RNA) where: Base-Base interactions energy: -423.313 where: short stacking energy: -161.653 Base-Backbone interact. energy: -0.162 local terms energy: -158.402596 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -47.282 Dist. restrs. and SS energy: 0.285 (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: 2 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -563.799363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.799363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.908345 (E_RNA) where: Base-Base interactions energy: -412.193 where: short stacking energy: -152.268 Base-Backbone interact. energy: -0.008 local terms energy: -151.951981 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -510.755663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.755663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.462216 (E_RNA) where: Base-Base interactions energy: -379.538 where: short stacking energy: -138.025 Base-Backbone interact. energy: 1.350 local terms energy: -133.273372 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -36.476 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -528.643131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.643131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.597019 (E_RNA) where: Base-Base interactions energy: -404.406 where: short stacking energy: -157.725 Base-Backbone interact. energy: 0.774 local terms energy: -125.964800 where: bonds (distance) C4'-P energy: -13.588 bonds (distance) P-C4' energy: -19.624 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -37.857 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -480.203148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.203148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.312675 (E_RNA) where: Base-Base interactions energy: -352.134 where: short stacking energy: -128.119 Base-Backbone interact. energy: -0.238 local terms energy: -130.940438 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -37.476 Dist. restrs. and SS energy: 3.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -606.019433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.019433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.177991 (E_RNA) where: Base-Base interactions energy: -441.106 where: short stacking energy: -168.516 Base-Backbone interact. energy: -0.002 local terms energy: -165.070354 where: bonds (distance) C4'-P energy: -29.313 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -36.070 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -49.693 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: 9 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -592.425297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.425297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.491660 (E_RNA) where: Base-Base interactions energy: -437.936 where: short stacking energy: -166.575 Base-Backbone interact. energy: -0.126 local terms energy: -154.429619 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -47.022 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -591.238098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.238098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.462921 (E_RNA) where: Base-Base interactions energy: -433.770 where: short stacking energy: -167.347 Base-Backbone interact. energy: -0.001 local terms energy: -157.692270 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -47.242 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: 6 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -573.967502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.967502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.619697 (E_RNA) where: Base-Base interactions energy: -421.052 where: short stacking energy: -158.322 Base-Backbone interact. energy: -0.174 local terms energy: -153.393659 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -49.288 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: 5, replica: 10 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -588.695987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.695987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.003421 (E_RNA) where: Base-Base interactions energy: -420.749 where: short stacking energy: -159.392 Base-Backbone interact. energy: -0.001 local terms energy: -168.253579 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -33.165 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -51.441 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -572.210642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.210642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.503616 (E_RNA) where: Base-Base interactions energy: -408.594 where: short stacking energy: -154.565 Base-Backbone interact. energy: 1.923 local terms energy: -165.832628 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -35.550 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -49.460 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: 246 Temperature: 1.200000 Total energy: -569.395852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.395852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.586114 (E_RNA) where: Base-Base interactions energy: -421.343 where: short stacking energy: -159.870 Base-Backbone interact. energy: -0.042 local terms energy: -148.200732 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -515.620936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.620936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.051889 (E_RNA) where: Base-Base interactions energy: -385.212 where: short stacking energy: -140.165 Base-Backbone interact. energy: 1.825 local terms energy: -132.664714 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -40.970 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -505.507620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.507620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.449389 (E_RNA) where: Base-Base interactions energy: -380.378 where: short stacking energy: -140.171 Base-Backbone interact. energy: -0.189 local terms energy: -125.882648 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -35.888 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -500.442363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.442363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.542601 (E_RNA) where: Base-Base interactions energy: -380.033 where: short stacking energy: -137.840 Base-Backbone interact. energy: 2.554 local terms energy: -124.063205 where: bonds (distance) C4'-P energy: -12.766 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -37.764 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -610.394061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.394061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.595130 (E_RNA) where: Base-Base interactions energy: -442.385 where: short stacking energy: -167.855 Base-Backbone interact. energy: -0.006 local terms energy: -168.204063 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -52.400 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: 8 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -598.853276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.853276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.866436 (E_RNA) where: Base-Base interactions energy: -441.961 where: short stacking energy: -165.709 Base-Backbone interact. energy: -0.004 local terms energy: -156.902187 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -50.671 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: 3, replica: 9 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -589.113683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.113683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.406113 (E_RNA) where: Base-Base interactions energy: -430.075 where: short stacking energy: -164.964 Base-Backbone interact. energy: -0.001 local terms energy: -159.330146 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -49.571 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: 4, replica: 10 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -585.646375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.646375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.940643 (E_RNA) where: Base-Base interactions energy: -421.390 where: short stacking energy: -167.297 Base-Backbone interact. energy: 0.269 local terms energy: -165.277734 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -35.428 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -50.848 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -573.639091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.639091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.043117 (E_RNA) where: Base-Base interactions energy: -426.320 where: short stacking energy: -165.141 Base-Backbone interact. energy: -0.042 local terms energy: -148.509331 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -51.219 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -569.567851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.567851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.920989 (E_RNA) where: Base-Base interactions energy: -419.000 where: short stacking energy: -160.817 Base-Backbone interact. energy: -0.168 local terms energy: -150.752073 where: bonds (distance) C4'-P energy: -29.910 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -51.461 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -568.390979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.390979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.736211 (E_RNA) where: Base-Base interactions energy: -410.170 where: short stacking energy: -158.973 Base-Backbone interact. energy: -0.004 local terms energy: -158.562064 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -47.984 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: 7 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -518.595917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.595917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.940876 (E_RNA) where: Base-Base interactions energy: -391.325 where: short stacking energy: -138.505 Base-Backbone interact. energy: -0.543 local terms energy: -127.073196 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -36.797 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: 9, replica: 3 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -529.933293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.933293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.286176 (E_RNA) where: Base-Base interactions energy: -399.781 where: short stacking energy: -151.736 Base-Backbone interact. energy: 1.226 local terms energy: -131.730840 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -41.380 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -504.288502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.288502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.425645 (E_RNA) where: Base-Base interactions energy: -375.019 where: short stacking energy: -141.958 Base-Backbone interact. energy: -0.589 local terms energy: -129.817253 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -37.369 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: 1, replica: 8 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -605.801852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.801852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.961497 (E_RNA) where: Base-Base interactions energy: -442.271 where: short stacking energy: -172.320 Base-Backbone interact. energy: -0.001 local terms energy: -163.689415 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -50.189 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: 4 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -599.540321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.540321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.175832 (E_RNA) where: Base-Base interactions energy: -435.678 where: short stacking energy: -168.654 Base-Backbone interact. energy: -0.002 local terms energy: -164.495037 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -50.551 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: 3, replica: 10 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -590.657469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.657469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.929194 (E_RNA) where: Base-Base interactions energy: -436.887 where: short stacking energy: -165.617 Base-Backbone interact. energy: -0.001 local terms energy: -154.325890 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -50.882 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -576.760814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.760814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.973878 (E_RNA) where: Base-Base interactions energy: -418.996 where: short stacking energy: -158.109 Base-Backbone interact. energy: -0.000 local terms energy: -158.367289 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -48.267 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -574.555625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.555625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.615376 (E_RNA) where: Base-Base interactions energy: -420.072 where: short stacking energy: -160.326 Base-Backbone interact. energy: -0.001 local terms energy: -154.542289 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -49.763 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: 6, replica: 6 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -579.155631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.155631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.764106 (E_RNA) where: Base-Base interactions energy: -421.868 where: short stacking energy: -163.002 Base-Backbone interact. energy: -0.003 local terms energy: -157.893329 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -47.360 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: 248 Temperature: 1.200000 Total energy: -563.114225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.114225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.188209 (E_RNA) where: Base-Base interactions energy: -407.402 where: short stacking energy: -152.857 Base-Backbone interact. energy: -0.003 local terms energy: -155.783814 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -34.312 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -47.819 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -516.572316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.572316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.329706 (E_RNA) where: Base-Base interactions energy: -405.298 where: short stacking energy: -151.467 Base-Backbone interact. energy: 1.422 local terms energy: -113.453704 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: 1.914 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -42.916 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -521.789644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.789644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.954697 (E_RNA) where: Base-Base interactions energy: -378.252 where: short stacking energy: -137.066 Base-Backbone interact. energy: 0.259 local terms energy: -144.961980 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -40.899 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -466.937973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.937973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.706744 (E_RNA) where: Base-Base interactions energy: -357.677 where: short stacking energy: -131.818 Base-Backbone interact. energy: -0.675 local terms energy: -112.354702 where: bonds (distance) C4'-P energy: -31.210 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -11.919 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -32.709 Dist. restrs. and SS energy: 3.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -608.193489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.193489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.517787 (E_RNA) where: Base-Base interactions energy: -439.979 where: short stacking energy: -172.472 Base-Backbone interact. energy: -0.000 local terms energy: -168.538647 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -34.980 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -51.376 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -598.123132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.123132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.166571 (E_RNA) where: Base-Base interactions energy: -429.657 where: short stacking energy: -165.854 Base-Backbone interact. energy: -0.001 local terms energy: -168.554637 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -586.947300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.947300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.110920 (E_RNA) where: Base-Base interactions energy: -430.855 where: short stacking energy: -166.657 Base-Backbone interact. energy: -0.002 local terms energy: -156.253778 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -594.245808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.245808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.273645 (E_RNA) where: Base-Base interactions energy: -442.145 where: short stacking energy: -174.612 Base-Backbone interact. energy: -0.003 local terms energy: -152.144507 where: bonds (distance) C4'-P energy: -30.345 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -574.101377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.101377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.577229 (E_RNA) where: Base-Base interactions energy: -426.510 where: short stacking energy: -163.809 Base-Backbone interact. energy: -0.007 local terms energy: -148.060591 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -50.000 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: 5 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -574.093706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.093706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.283391 (E_RNA) where: Base-Base interactions energy: -416.120 where: short stacking energy: -158.779 Base-Backbone interact. energy: -0.001 local terms energy: -158.162228 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -51.782 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -563.871211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.871211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.995364 (E_RNA) where: Base-Base interactions energy: -419.478 where: short stacking energy: -161.204 Base-Backbone interact. energy: -0.212 local terms energy: -145.560778 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -18.891 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: 1.256 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -516.525178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.525178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.021949 (E_RNA) where: Base-Base interactions energy: -393.627 where: short stacking energy: -146.193 Base-Backbone interact. energy: -0.117 local terms energy: -124.277705 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -12.542 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -37.959 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -518.954537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.954537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.888153 (E_RNA) where: Base-Base interactions energy: -389.403 where: short stacking energy: -145.890 Base-Backbone interact. energy: 2.013 local terms energy: -132.498605 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -38.350 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -483.755159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.755159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.178203 (E_RNA) where: Base-Base interactions energy: -358.552 where: short stacking energy: -133.653 Base-Backbone interact. energy: 0.020 local terms energy: -132.646359 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -37.484 Dist. restrs. and SS energy: 7.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -603.932207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.932207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.159859 (E_RNA) where: Base-Base interactions energy: -439.781 where: short stacking energy: -171.531 Base-Backbone interact. energy: -0.002 local terms energy: -164.376744 where: bonds (distance) C4'-P energy: -32.706 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -35.801 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -49.741 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: 8 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -592.103436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.103436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.389811 (E_RNA) where: Base-Base interactions energy: -438.158 where: short stacking energy: -174.356 Base-Backbone interact. energy: -0.003 local terms energy: -154.228123 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -593.424237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.424237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.515167 (E_RNA) where: Base-Base interactions energy: -434.550 where: short stacking energy: -168.444 Base-Backbone interact. energy: -0.401 local terms energy: -158.563984 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -48.215 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -579.885157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.885157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.136637 (E_RNA) where: Base-Base interactions energy: -421.614 where: short stacking energy: -160.353 Base-Backbone interact. energy: -0.046 local terms energy: -158.476088 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -47.436 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: 5 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -584.071564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.071564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.354740 (E_RNA) where: Base-Base interactions energy: -428.116 where: short stacking energy: -166.881 Base-Backbone interact. energy: -0.002 local terms energy: -156.237044 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -27.721 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -570.410959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.410959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.535613 (E_RNA) where: Base-Base interactions energy: -415.792 where: short stacking energy: -159.552 Base-Backbone interact. energy: -0.023 local terms energy: -154.728201 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -575.337585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.337585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.688819 (E_RNA) where: Base-Base interactions energy: -420.966 where: short stacking energy: -166.338 Base-Backbone interact. energy: -0.000 local terms energy: -154.722052 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -507.662420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.662420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.121727 (E_RNA) where: Base-Base interactions energy: -379.394 where: short stacking energy: -141.968 Base-Backbone interact. energy: -1.512 local terms energy: -129.216190 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -38.587 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: 3 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -497.944581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.944581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.625261 (E_RNA) where: Base-Base interactions energy: -366.422 where: short stacking energy: -135.974 Base-Backbone interact. energy: 3.612 local terms energy: -135.815490 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -40.920 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: 10, replica: 1 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -484.534141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.534141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.158538 (E_RNA) where: Base-Base interactions energy: -373.249 where: short stacking energy: -133.717 Base-Backbone interact. energy: 1.210 local terms energy: -114.119625 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -33.648 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -605.450738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.450738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.613102 (E_RNA) where: Base-Base interactions energy: -444.314 where: short stacking energy: -174.357 Base-Backbone interact. energy: -0.005 local terms energy: -161.294824 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -50.627 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: 9 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -598.502108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.502108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.659508 (E_RNA) where: Base-Base interactions energy: -438.648 where: short stacking energy: -173.792 Base-Backbone interact. energy: -0.001 local terms energy: -160.010818 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -582.055631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.055631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.508474 (E_RNA) where: Base-Base interactions energy: -425.308 where: short stacking energy: -167.508 Base-Backbone interact. energy: -0.001 local terms energy: -157.199583 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -48.878 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: 4, replica: 5 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -589.060049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.060049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.393709 (E_RNA) where: Base-Base interactions energy: -432.094 where: short stacking energy: -168.575 Base-Backbone interact. energy: -0.281 local terms energy: -157.017870 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -51.542 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -582.100556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.100556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.670103 (E_RNA) where: Base-Base interactions energy: -425.548 where: short stacking energy: -166.045 Base-Backbone interact. energy: -0.001 local terms energy: -157.121872 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -51.822 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: 2 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -566.174841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.174841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.538100 (E_RNA) where: Base-Base interactions energy: -419.912 where: short stacking energy: -166.350 Base-Backbone interact. energy: -0.048 local terms energy: -146.577712 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -47.309 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: 7, replica: 6 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -561.713540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.713540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.800337 (E_RNA) where: Base-Base interactions energy: -417.281 where: short stacking energy: -153.275 Base-Backbone interact. energy: -0.043 local terms energy: -144.475642 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -48.667 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -529.086946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.086946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.587756 (E_RNA) where: Base-Base interactions energy: -389.162 where: short stacking energy: -148.508 Base-Backbone interact. energy: -0.217 local terms energy: -140.208574 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -38.434 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: 9, replica: 7 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -503.862245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.862245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.282438 (E_RNA) where: Base-Base interactions energy: -387.608 where: short stacking energy: -146.176 Base-Backbone interact. energy: -0.282 local terms energy: -117.392628 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -36.987 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -468.789451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.789451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.702080 (E_RNA) where: Base-Base interactions energy: -348.948 where: short stacking energy: -126.957 Base-Backbone interact. energy: 0.166 local terms energy: -123.919546 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -34.938 Dist. restrs. and SS energy: 3.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -615.377070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.377070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.580020 (E_RNA) where: Base-Base interactions energy: -448.413 where: short stacking energy: -172.625 Base-Backbone interact. energy: -0.002 local terms energy: -167.165831 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -27.279 tors. eta vs tors. theta energy: -49.775 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: 10 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -587.609949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.609949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.967630 (E_RNA) where: Base-Base interactions energy: -426.962 where: short stacking energy: -159.663 Base-Backbone interact. energy: -1.107 local terms energy: -160.100181 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -35.006 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -595.928563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.928563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.249350 (E_RNA) where: Base-Base interactions energy: -429.996 where: short stacking energy: -164.924 Base-Backbone interact. energy: -0.006 local terms energy: -166.246943 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -34.008 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -51.612 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: 8 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -579.015221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.015221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.323254 (E_RNA) where: Base-Base interactions energy: -430.862 where: short stacking energy: -163.320 Base-Backbone interact. energy: -0.001 local terms energy: -148.459835 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -51.306 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -577.072438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.072438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.221574 (E_RNA) where: Base-Base interactions energy: -418.531 where: short stacking energy: -162.869 Base-Backbone interact. energy: -0.001 local terms energy: -158.689706 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -35.795 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -49.601 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: 2 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -559.269723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.269723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.749105 (E_RNA) where: Base-Base interactions energy: -412.312 where: short stacking energy: -154.513 Base-Backbone interact. energy: -0.003 local terms energy: -147.434056 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -46.435 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -563.509635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.509635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.629084 (E_RNA) where: Base-Base interactions energy: -411.322 where: short stacking energy: -163.221 Base-Backbone interact. energy: -0.001 local terms energy: -152.306240 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -49.284 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: 8, replica: 3 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -518.442518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.442518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.002162 (E_RNA) where: Base-Base interactions energy: -386.266 where: short stacking energy: -151.533 Base-Backbone interact. energy: -0.530 local terms energy: -133.206310 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -40.459 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -475.317695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.317695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.426432 (E_RNA) where: Base-Base interactions energy: -361.642 where: short stacking energy: -138.962 Base-Backbone interact. energy: 1.467 local terms energy: -121.251644 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -23.985 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -37.930 Dist. restrs. and SS energy: 6.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -503.270566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.270566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.014603 (E_RNA) where: Base-Base interactions energy: -378.014 where: short stacking energy: -140.597 Base-Backbone interact. energy: 0.325 local terms energy: -126.325588 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -8.505 tors. eta vs tors. theta energy: -38.935 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: 1, replica: 9 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -604.550773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.550773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.853439 (E_RNA) where: Base-Base interactions energy: -441.654 where: short stacking energy: -171.580 Base-Backbone interact. energy: -0.001 local terms energy: -163.198480 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -602.398366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.398366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.883561 (E_RNA) where: Base-Base interactions energy: -428.462 where: short stacking energy: -159.075 Base-Backbone interact. energy: -0.013 local terms energy: -174.408473 where: bonds (distance) C4'-P energy: -32.341 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -27.880 tors. eta vs tors. theta energy: -49.636 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -583.975803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.975803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.194382 (E_RNA) where: Base-Base interactions energy: -431.922 where: short stacking energy: -165.736 Base-Backbone interact. energy: -0.003 local terms energy: -152.269400 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -51.544 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: 4 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -585.645650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.645650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.854136 (E_RNA) where: Base-Base interactions energy: -423.743 where: short stacking energy: -160.777 Base-Backbone interact. energy: -0.004 local terms energy: -162.107233 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -577.696332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.696332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.016613 (E_RNA) where: Base-Base interactions energy: -428.205 where: short stacking energy: -168.271 Base-Backbone interact. energy: -0.042 local terms energy: -149.769220 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -559.487481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.487481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.600325 (E_RNA) where: Base-Base interactions energy: -416.049 where: short stacking energy: -156.701 Base-Backbone interact. energy: -0.002 local terms energy: -143.548616 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -48.343 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: 7, replica: 6 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -571.977895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.977895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.810059 (E_RNA) where: Base-Base interactions energy: -419.115 where: short stacking energy: -162.299 Base-Backbone interact. energy: -0.002 local terms energy: -153.693688 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -515.431905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.431905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.871308 (E_RNA) where: Base-Base interactions energy: -383.716 where: short stacking energy: -142.469 Base-Backbone interact. energy: 0.800 local terms energy: -134.178475 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -38.141 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -490.351523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.351523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.239705 (E_RNA) where: Base-Base interactions energy: -369.336 where: short stacking energy: -129.484 Base-Backbone interact. energy: -0.187 local terms energy: -122.717497 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -35.905 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -502.572218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.572218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.099078 (E_RNA) where: Base-Base interactions energy: -378.594 where: short stacking energy: -130.503 Base-Backbone interact. energy: -1.987 local terms energy: -122.517495 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -39.362 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: 1, replica: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -605.189433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.189433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.447862 (E_RNA) where: Base-Base interactions energy: -438.835 where: short stacking energy: -164.264 Base-Backbone interact. energy: -0.000 local terms energy: -166.612512 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -33.465 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -48.734 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -594.476455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.476455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.831374 (E_RNA) where: Base-Base interactions energy: -432.832 where: short stacking energy: -164.647 Base-Backbone interact. energy: -0.004 local terms energy: -161.995088 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -590.107075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.107075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.328867 (E_RNA) where: Base-Base interactions energy: -435.079 where: short stacking energy: -164.937 Base-Backbone interact. energy: -0.001 local terms energy: -155.248897 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -49.261 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: 254 Temperature: 1.050000 Total energy: -582.788022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.788022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.000878 (E_RNA) where: Base-Base interactions energy: -426.936 where: short stacking energy: -163.302 Base-Backbone interact. energy: -0.216 local terms energy: -155.848117 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -48.520 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: 5, replica: 2 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -567.020393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.020393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.466353 (E_RNA) where: Base-Base interactions energy: -418.665 where: short stacking energy: -160.233 Base-Backbone interact. energy: 0.085 local terms energy: -148.885579 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -51.630 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -580.017666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.017666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.307691 (E_RNA) where: Base-Base interactions energy: -426.361 where: short stacking energy: -162.267 Base-Backbone interact. energy: -0.001 local terms energy: -153.945479 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -49.196 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: 6 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -568.991498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.991498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.435641 (E_RNA) where: Base-Base interactions energy: -413.003 where: short stacking energy: -158.781 Base-Backbone interact. energy: -0.001 local terms energy: -156.432210 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -33.945 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -50.939 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -498.812841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.812841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.776698 (E_RNA) where: Base-Base interactions energy: -372.907 where: short stacking energy: -145.290 Base-Backbone interact. energy: -0.888 local terms energy: -126.981812 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -38.908 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: 7 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -513.487178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.487178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.510039 (E_RNA) where: Base-Base interactions energy: -383.777 where: short stacking energy: -144.128 Base-Backbone interact. energy: -0.062 local terms energy: -132.671127 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -39.868 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: 10, replica: 1 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -481.460832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.460832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.425230 (E_RNA) where: Base-Base interactions energy: -355.313 where: short stacking energy: -125.928 Base-Backbone interact. energy: -0.271 local terms energy: -126.840339 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -39.275 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -605.754728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.754728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.957863 (E_RNA) where: Base-Base interactions energy: -434.282 where: short stacking energy: -171.537 Base-Backbone interact. energy: -0.055 local terms energy: -171.621153 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -36.350 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -51.756 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: 4 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -599.444123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.444123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.644090 (E_RNA) where: Base-Base interactions energy: -439.896 where: short stacking energy: -167.560 Base-Backbone interact. energy: -0.001 local terms energy: -159.746851 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -594.698193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.698193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.988832 (E_RNA) where: Base-Base interactions energy: -429.814 where: short stacking energy: -167.945 Base-Backbone interact. energy: -0.002 local terms energy: -165.173661 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -32.314 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -570.713135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.713135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.321326 (E_RNA) where: Base-Base interactions energy: -423.434 where: short stacking energy: -161.745 Base-Backbone interact. energy: -0.007 local terms energy: -147.880312 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -48.083 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: 5, replica: 2 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -564.402308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.402308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.957717 (E_RNA) where: Base-Base interactions energy: -415.020 where: short stacking energy: -155.842 Base-Backbone interact. energy: -0.067 local terms energy: -149.871518 where: bonds (distance) C4'-P energy: -29.855 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -48.345 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: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -576.010265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.010265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.132405 (E_RNA) where: Base-Base interactions energy: -425.761 where: short stacking energy: -163.904 Base-Backbone interact. energy: -0.048 local terms energy: -150.455089 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -573.440487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.440487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.545982 (E_RNA) where: Base-Base interactions energy: -432.448 where: short stacking energy: -166.265 Base-Backbone interact. energy: 2.684 local terms energy: -143.781146 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -49.273 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: 8, replica: 3 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -505.290379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.290379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.814629 (E_RNA) where: Base-Base interactions energy: -386.564 where: short stacking energy: -144.652 Base-Backbone interact. energy: -0.856 local terms energy: -118.394947 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -23.656 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -37.265 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: 9, replica: 7 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -525.327510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.327510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.021369 (E_RNA) where: Base-Base interactions energy: -393.151 where: short stacking energy: -146.107 Base-Backbone interact. energy: -0.739 local terms energy: -132.131384 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -41.172 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: 10, replica: 1 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -493.464484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.464484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.436745 (E_RNA) where: Base-Base interactions energy: -368.752 where: short stacking energy: -138.701 Base-Backbone interact. energy: 1.253 local terms energy: -126.937575 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -12.115 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -39.024 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -607.195237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.195237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.397601 (E_RNA) where: Base-Base interactions energy: -438.291 where: short stacking energy: -169.217 Base-Backbone interact. energy: -0.007 local terms energy: -169.100072 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -50.871 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: 5 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -597.804270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.804270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.204335 (E_RNA) where: Base-Base interactions energy: -437.040 where: short stacking energy: -170.078 Base-Backbone interact. energy: -0.160 local terms energy: -161.004012 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -48.192 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -602.352740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.352740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.919157 (E_RNA) where: Base-Base interactions energy: -439.908 where: short stacking energy: -170.227 Base-Backbone interact. energy: -0.002 local terms energy: -163.191575 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -32.909 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -49.397 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -579.182665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.182665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.627533 (E_RNA) where: Base-Base interactions energy: -425.513 where: short stacking energy: -165.255 Base-Backbone interact. energy: -0.002 local terms energy: -154.112907 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -28.038 tors. eta vs tors. theta energy: -48.803 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: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -578.327316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.327316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.582528 (E_RNA) where: Base-Base interactions energy: -423.884 where: short stacking energy: -165.343 Base-Backbone interact. energy: -0.006 local terms energy: -155.624388 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -557.534011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.534011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.095952 (E_RNA) where: Base-Base interactions energy: -414.132 where: short stacking energy: -154.286 Base-Backbone interact. energy: -0.001 local terms energy: -144.098644 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -47.742 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -518.405196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.405196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.287410 (E_RNA) where: Base-Base interactions energy: -378.311 where: short stacking energy: -141.167 Base-Backbone interact. energy: -0.300 local terms energy: -140.676729 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -38.006 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: 8, replica: 8 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -556.900131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.900131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.786722 (E_RNA) where: Base-Base interactions energy: -409.542 where: short stacking energy: -154.408 Base-Backbone interact. energy: 1.086 local terms energy: -149.330846 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -502.537181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.537181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.059132 (E_RNA) where: Base-Base interactions energy: -367.258 where: short stacking energy: -128.151 Base-Backbone interact. energy: -0.525 local terms energy: -135.276772 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -34.981 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -500.317908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.317908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.417121 (E_RNA) where: Base-Base interactions energy: -368.912 where: short stacking energy: -136.923 Base-Backbone interact. energy: -1.131 local terms energy: -131.373815 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -37.380 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -605.160389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.160389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.303703 (E_RNA) where: Base-Base interactions energy: -442.539 where: short stacking energy: -172.249 Base-Backbone interact. energy: -0.122 local terms energy: -162.642788 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -603.035831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.035831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.186999 (E_RNA) where: Base-Base interactions energy: -446.741 where: short stacking energy: -176.247 Base-Backbone interact. energy: -0.041 local terms energy: -156.404317 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -48.960 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: 5 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -595.243902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.243902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.339908 (E_RNA) where: Base-Base interactions energy: -440.880 where: short stacking energy: -169.896 Base-Backbone interact. energy: -0.213 local terms energy: -154.247632 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -48.502 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: 257 Temperature: 1.050000 Total energy: -579.416935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.416935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.670142 (E_RNA) where: Base-Base interactions energy: -436.877 where: short stacking energy: -166.807 Base-Backbone interact. energy: 0.461 local terms energy: -143.254362 where: bonds (distance) C4'-P energy: -15.699 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -50.818 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -570.771526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.771526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.198059 (E_RNA) where: Base-Base interactions energy: -425.951 where: short stacking energy: -165.032 Base-Backbone interact. energy: -0.185 local terms energy: -145.061878 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -569.296856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.296856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.512174 (E_RNA) where: Base-Base interactions energy: -428.458 where: short stacking energy: -167.061 Base-Backbone interact. energy: -0.002 local terms energy: -141.052765 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -14.810 flat angles C4'-P-C4' energy: -35.253 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -50.607 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: 7, replica: 3 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -521.766259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.766259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.727644 (E_RNA) where: Base-Base interactions energy: -387.998 where: short stacking energy: -142.135 Base-Backbone interact. energy: 1.133 local terms energy: -135.862992 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -38.701 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: 8, replica: 8 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -543.680358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.680358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.366890 (E_RNA) where: Base-Base interactions energy: -397.877 where: short stacking energy: -156.501 Base-Backbone interact. energy: -0.017 local terms energy: -146.472268 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -44.445 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -508.157563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.157563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.789682 (E_RNA) where: Base-Base interactions energy: -374.882 where: short stacking energy: -141.448 Base-Backbone interact. energy: 1.328 local terms energy: -135.235124 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -39.539 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: 10, replica: 7 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -512.762539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.762539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.390135 (E_RNA) where: Base-Base interactions energy: -374.256 where: short stacking energy: -134.335 Base-Backbone interact. energy: 2.861 local terms energy: -142.927141 where: bonds (distance) C4'-P energy: -30.808 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -41.244 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -596.161648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.161648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.234497 (E_RNA) where: Base-Base interactions energy: -432.177 where: short stacking energy: -164.083 Base-Backbone interact. energy: -0.042 local terms energy: -164.015954 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -49.018 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: 2, replica: 4 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -601.122194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.122194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.166674 (E_RNA) where: Base-Base interactions energy: -436.191 where: short stacking energy: -167.202 Base-Backbone interact. energy: -0.123 local terms energy: -164.852739 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -596.404093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.404093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.718429 (E_RNA) where: Base-Base interactions energy: -434.389 where: short stacking energy: -168.872 Base-Backbone interact. energy: -0.001 local terms energy: -162.328547 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -582.969843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.969843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.412392 (E_RNA) where: Base-Base interactions energy: -425.906 where: short stacking energy: -160.582 Base-Backbone interact. energy: -0.041 local terms energy: -157.465771 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -49.141 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: 5, replica: 2 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -574.894212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.894212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.384414 (E_RNA) where: Base-Base interactions energy: -429.282 where: short stacking energy: -163.944 Base-Backbone interact. energy: -0.054 local terms energy: -146.047449 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -35.483 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -48.791 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -571.459269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.459269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.704948 (E_RNA) where: Base-Base interactions energy: -424.971 where: short stacking energy: -162.779 Base-Backbone interact. energy: -0.006 local terms energy: -146.727911 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -48.605 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: 8 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -537.790734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.790734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.658790 (E_RNA) where: Base-Base interactions energy: -394.793 where: short stacking energy: -150.171 Base-Backbone interact. energy: -0.056 local terms energy: -143.810247 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -45.956 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: 3 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -509.920608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.920608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.080707 (E_RNA) where: Base-Base interactions energy: -378.514 where: short stacking energy: -138.535 Base-Backbone interact. energy: 2.079 local terms energy: -134.646142 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -19.860 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -39.745 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: 9, replica: 7 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -512.533591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.533591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.840559 (E_RNA) where: Base-Base interactions energy: -379.374 where: short stacking energy: -147.114 Base-Backbone interact. energy: 4.061 local terms energy: -139.447641 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -39.046 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -498.585511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.585511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.969847 (E_RNA) where: Base-Base interactions energy: -375.652 where: short stacking energy: -145.295 Base-Backbone interact. energy: -1.136 local terms energy: -127.428079 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -39.449 Dist. restrs. and SS energy: 5.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -592.017297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.017297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.316758 (E_RNA) where: Base-Base interactions energy: -433.891 where: short stacking energy: -158.895 Base-Backbone interact. energy: -0.006 local terms energy: -158.419168 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -48.184 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: 10 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -599.325227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.325227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.404672 (E_RNA) where: Base-Base interactions energy: -429.275 where: short stacking energy: -168.719 Base-Backbone interact. energy: -0.000 local terms energy: -170.129382 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -34.751 flat angles P-C4'-P energy: -28.087 tors. eta vs tors. theta energy: -51.545 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -579.008720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.008720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.146071 (E_RNA) where: Base-Base interactions energy: -426.509 where: short stacking energy: -164.585 Base-Backbone interact. energy: -0.043 local terms energy: -152.594448 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -47.215 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -574.793913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.793913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.939901 (E_RNA) where: Base-Base interactions energy: -421.643 where: short stacking energy: -161.906 Base-Backbone interact. energy: -0.006 local terms energy: -153.290799 where: bonds (distance) C4'-P energy: -32.312 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -46.312 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: 5 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -583.007060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.007060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.725878 (E_RNA) where: Base-Base interactions energy: -421.840 where: short stacking energy: -162.712 Base-Backbone interact. energy: -0.001 local terms energy: -161.885562 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -28.417 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -563.112732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.112732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.594592 (E_RNA) where: Base-Base interactions energy: -408.881 where: short stacking energy: -157.544 Base-Backbone interact. energy: -0.218 local terms energy: -154.495809 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -46.558 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: 7, replica: 8 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -545.017108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.017108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.463423 (E_RNA) where: Base-Base interactions energy: -404.493 where: short stacking energy: -155.586 Base-Backbone interact. energy: -0.020 local terms energy: -140.950369 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -46.447 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -526.460202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.460202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.562927 (E_RNA) where: Base-Base interactions energy: -387.333 where: short stacking energy: -146.121 Base-Backbone interact. energy: -0.267 local terms energy: -141.630717 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -41.344 Dist. restrs. and SS energy: 2.103 (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: 3 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -494.372405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.372405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.702316 (E_RNA) where: Base-Base interactions energy: -364.149 where: short stacking energy: -132.713 Base-Backbone interact. energy: -0.563 local terms energy: -131.990225 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -38.816 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: 10, replica: 1 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -497.046842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.046842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.130259 (E_RNA) where: Base-Base interactions energy: -380.692 where: short stacking energy: -137.241 Base-Backbone interact. energy: 0.444 local terms energy: -118.883010 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -14.250 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -34.587 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -594.277876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.277876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.421054 (E_RNA) where: Base-Base interactions energy: -442.954 where: short stacking energy: -170.848 Base-Backbone interact. energy: -0.005 local terms energy: -151.462064 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -48.353 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -597.099757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.099757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.324401 (E_RNA) where: Base-Base interactions energy: -441.789 where: short stacking energy: -169.628 Base-Backbone interact. energy: -0.282 local terms energy: -155.254003 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -49.722 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: 4 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -580.814890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.814890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.044363 (E_RNA) where: Base-Base interactions energy: -426.620 where: short stacking energy: -166.662 Base-Backbone interact. energy: -0.006 local terms energy: -154.418456 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -50.636 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: 2 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -581.520052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.520052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.485447 (E_RNA) where: Base-Base interactions energy: -422.724 where: short stacking energy: -166.382 Base-Backbone interact. energy: -0.000 local terms energy: -160.300569 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -572.647581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.647581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.736627 (E_RNA) where: Base-Base interactions energy: -419.232 where: short stacking energy: -156.322 Base-Backbone interact. energy: -0.020 local terms energy: -153.485176 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -48.891 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: 6, replica: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -584.277060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.277060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.483282 (E_RNA) where: Base-Base interactions energy: -425.760 where: short stacking energy: -163.671 Base-Backbone interact. energy: -0.239 local terms energy: -158.485084 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -50.401 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: 7, replica: 8 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -550.177045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.177045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.608189 (E_RNA) where: Base-Base interactions energy: -399.694 where: short stacking energy: -155.605 Base-Backbone interact. energy: -0.017 local terms energy: -150.896932 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -49.893 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: 8, replica: 7 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -524.647230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.647230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.141992 (E_RNA) where: Base-Base interactions energy: -394.505 where: short stacking energy: -147.051 Base-Backbone interact. energy: -1.955 local terms energy: -129.523653 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -39.360 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -487.961857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.961857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.942725 (E_RNA) where: Base-Base interactions energy: -385.467 where: short stacking energy: -146.681 Base-Backbone interact. energy: 9.027 local terms energy: -113.502443 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -12.858 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -39.014 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -480.370790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.370790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.635672 (E_RNA) where: Base-Base interactions energy: -355.240 where: short stacking energy: -132.718 Base-Backbone interact. energy: -0.759 local terms energy: -129.636414 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -35.430 Dist. restrs. and SS energy: 5.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -601.108641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.108641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.306914 (E_RNA) where: Base-Base interactions energy: -436.835 where: short stacking energy: -165.895 Base-Backbone interact. energy: -0.002 local terms energy: -164.469824 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -28.538 tors. eta vs tors. theta energy: -49.965 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: 261 Temperature: 0.950000 Total energy: -597.232817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.232817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.918066 (E_RNA) where: Base-Base interactions energy: -446.276 where: short stacking energy: -170.717 Base-Backbone interact. energy: -0.129 local terms energy: -151.513616 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -592.929214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.929214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.503932 (E_RNA) where: Base-Base interactions energy: -427.538 where: short stacking energy: -163.155 Base-Backbone interact. energy: -0.002 local terms energy: -165.963502 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -27.811 tors. eta vs tors. theta energy: -49.623 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: 4, replica: 6 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -589.938380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.938380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.143727 (E_RNA) where: Base-Base interactions energy: -438.382 where: short stacking energy: -171.760 Base-Backbone interact. energy: -0.005 local terms energy: -151.756678 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -51.480 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -571.998470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.998470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.189604 (E_RNA) where: Base-Base interactions energy: -416.032 where: short stacking energy: -162.869 Base-Backbone interact. energy: -0.012 local terms energy: -156.424706 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 0.191 (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: 8 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -577.000098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.000098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.354357 (E_RNA) where: Base-Base interactions energy: -419.491 where: short stacking energy: -163.395 Base-Backbone interact. energy: -0.005 local terms energy: -157.858836 where: bonds (distance) C4'-P energy: -34.112 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -47.273 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: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -566.184724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.184724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.490600 (E_RNA) where: Base-Base interactions energy: -422.440 where: short stacking energy: -163.362 Base-Backbone interact. energy: -0.834 local terms energy: -143.216262 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -44.868 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: 3 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -502.304119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.304119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.949312 (E_RNA) where: Base-Base interactions energy: -373.138 where: short stacking energy: -135.535 Base-Backbone interact. energy: -0.384 local terms energy: -130.427110 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -33.308 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: 7 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -511.307157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.307157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.148870 (E_RNA) where: Base-Base interactions energy: -376.673 where: short stacking energy: -141.677 Base-Backbone interact. energy: 1.213 local terms energy: -137.048316 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -38.738 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -474.588921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.588921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.132748 (E_RNA) where: Base-Base interactions energy: -360.005 where: short stacking energy: -132.403 Base-Backbone interact. energy: -0.270 local terms energy: -115.858197 where: bonds (distance) C4'-P energy: -14.973 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -18.704 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -38.482 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: 1, replica: 9 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -601.021550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.021550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.135243 (E_RNA) where: Base-Base interactions energy: -442.346 where: short stacking energy: -169.839 Base-Backbone interact. energy: -0.003 local terms energy: -158.785985 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -48.736 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -588.257766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.257766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.510357 (E_RNA) where: Base-Base interactions energy: -424.742 where: short stacking energy: -165.013 Base-Backbone interact. energy: -0.239 local terms energy: -163.529028 where: bonds (distance) C4'-P energy: -31.318 bonds (distance) P-C4' energy: -31.212 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -49.177 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -590.831028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.831028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.290388 (E_RNA) where: Base-Base interactions energy: -437.232 where: short stacking energy: -169.883 Base-Backbone interact. energy: -0.290 local terms energy: -153.768597 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -49.611 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: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -590.898699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.898699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.353536 (E_RNA) where: Base-Base interactions energy: -428.859 where: short stacking energy: -171.564 Base-Backbone interact. energy: -0.001 local terms energy: -162.493329 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -32.038 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -47.672 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: 262 Temperature: 1.100000 Total energy: -576.538024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.538024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.847912 (E_RNA) where: Base-Base interactions energy: -428.858 where: short stacking energy: -162.983 Base-Backbone interact. energy: -0.037 local terms energy: -147.953250 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -49.515 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: 8 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -556.434123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.434123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.583417 (E_RNA) where: Base-Base interactions energy: -411.029 where: short stacking energy: -159.120 Base-Backbone interact. energy: -0.007 local terms energy: -145.546812 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -47.999 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: 7, replica: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -562.665890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.665890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.958682 (E_RNA) where: Base-Base interactions energy: -429.624 where: short stacking energy: -164.405 Base-Backbone interact. energy: 0.201 local terms energy: -133.535635 where: bonds (distance) C4'-P energy: -11.574 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -49.523 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: 8, replica: 3 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -514.973675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.973675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.318746 (E_RNA) where: Base-Base interactions energy: -380.516 where: short stacking energy: -138.714 Base-Backbone interact. energy: -0.386 local terms energy: -137.416946 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -37.914 Dist. restrs. and SS energy: 3.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -500.416807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.416807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.479648 (E_RNA) where: Base-Base interactions energy: -383.409 where: short stacking energy: -145.569 Base-Backbone interact. energy: -0.149 local terms energy: -118.198028 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -34.560 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -467.621270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.621270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.509501 (E_RNA) where: Base-Base interactions energy: -360.941 where: short stacking energy: -131.055 Base-Backbone interact. energy: 7.901 local terms energy: -117.469275 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -34.632 Dist. restrs. and SS energy: 2.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -594.316930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.316930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.511117 (E_RNA) where: Base-Base interactions energy: -440.160 where: short stacking energy: -167.239 Base-Backbone interact. energy: -0.000 local terms energy: -154.351222 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -48.055 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -597.440613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.440613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.022077 (E_RNA) where: Base-Base interactions energy: -436.858 where: short stacking energy: -172.164 Base-Backbone interact. energy: -0.005 local terms energy: -161.159208 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -51.446 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: 3, replica: 10 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -595.869606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.869606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.987079 (E_RNA) where: Base-Base interactions energy: -425.455 where: short stacking energy: -164.399 Base-Backbone interact. energy: -0.000 local terms energy: -170.532243 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -27.670 tors. eta vs tors. theta energy: -53.295 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -589.553733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.553733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.889353 (E_RNA) where: Base-Base interactions energy: -422.240 where: short stacking energy: -164.853 Base-Backbone interact. energy: -0.003 local terms energy: -167.646496 where: bonds (distance) C4'-P energy: -31.231 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -49.458 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: 263 Temperature: 1.100000 Total energy: -569.879076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.879076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.401456 (E_RNA) where: Base-Base interactions energy: -419.275 where: short stacking energy: -159.280 Base-Backbone interact. energy: 0.039 local terms energy: -151.165205 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -47.650 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: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -573.391853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.391853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.622492 (E_RNA) where: Base-Base interactions energy: -420.955 where: short stacking energy: -165.786 Base-Backbone interact. energy: 0.297 local terms energy: -152.964650 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -556.993586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.993586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.382289 (E_RNA) where: Base-Base interactions energy: -408.664 where: short stacking energy: -164.403 Base-Backbone interact. energy: -0.004 local terms energy: -148.714170 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -46.248 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: 8, replica: 7 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -507.793491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.793491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.406450 (E_RNA) where: Base-Base interactions energy: -382.810 where: short stacking energy: -142.182 Base-Backbone interact. energy: -0.757 local terms energy: -128.838731 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -37.512 Dist. restrs. and SS energy: 4.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -487.171466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.171466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.595873 (E_RNA) where: Base-Base interactions energy: -365.560 where: short stacking energy: -135.843 Base-Backbone interact. energy: 0.721 local terms energy: -123.757263 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -34.288 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -477.990293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.990293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.392085 (E_RNA) where: Base-Base interactions energy: -368.803 where: short stacking energy: -142.174 Base-Backbone interact. energy: 3.368 local terms energy: -113.956698 where: bonds (distance) C4'-P energy: -15.855 bonds (distance) P-C4' energy: -15.482 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -35.194 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -600.314716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.314716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.396004 (E_RNA) where: Base-Base interactions energy: -435.442 where: short stacking energy: -166.762 Base-Backbone interact. energy: 0.880 local terms energy: -165.834243 where: bonds (distance) C4'-P energy: -33.902 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -48.309 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: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -595.333321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.333321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.492009 (E_RNA) where: Base-Base interactions energy: -436.474 where: short stacking energy: -169.687 Base-Backbone interact. energy: -0.000 local terms energy: -159.017537 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -29.767 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -599.617512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.617512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.821664 (E_RNA) where: Base-Base interactions energy: -442.532 where: short stacking energy: -171.946 Base-Backbone interact. energy: -0.001 local terms energy: -157.288866 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -48.812 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: 10 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -583.595699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.595699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.107692 (E_RNA) where: Base-Base interactions energy: -419.998 where: short stacking energy: -163.181 Base-Backbone interact. energy: -0.239 local terms energy: -163.870631 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -51.309 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: 5, replica: 2 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -575.527072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.527072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.894000 (E_RNA) where: Base-Base interactions energy: -417.789 where: short stacking energy: -159.714 Base-Backbone interact. energy: -0.008 local terms energy: -158.096270 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -568.322635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.322635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.910412 (E_RNA) where: Base-Base interactions energy: -416.119 where: short stacking energy: -155.438 Base-Backbone interact. energy: -0.040 local terms energy: -152.750945 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -554.783165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.783165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.363364 (E_RNA) where: Base-Base interactions energy: -414.098 where: short stacking energy: -161.772 Base-Backbone interact. energy: -0.045 local terms energy: -141.221113 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -10.730 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -47.482 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -500.003346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.003346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.354439 (E_RNA) where: Base-Base interactions energy: -370.634 where: short stacking energy: -139.270 Base-Backbone interact. energy: 1.645 local terms energy: -138.686994 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -31.952 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -39.003 Dist. restrs. and SS energy: 7.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -497.225930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.225930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.343854 (E_RNA) where: Base-Base interactions energy: -364.003 where: short stacking energy: -134.504 Base-Backbone interact. energy: -1.314 local terms energy: -133.026845 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -34.645 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -477.036940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.036940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.924912 (E_RNA) where: Base-Base interactions energy: -365.909 where: short stacking energy: -133.202 Base-Backbone interact. energy: 0.101 local terms energy: -112.116625 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -15.746 flat angles C4'-P-C4' energy: -17.778 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -37.178 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: 1, replica: 4 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -604.273969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.273969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.391660 (E_RNA) where: Base-Base interactions energy: -439.370 where: short stacking energy: -167.379 Base-Backbone interact. energy: -0.002 local terms energy: -165.019620 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -594.614564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.614564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.041501 (E_RNA) where: Base-Base interactions energy: -433.879 where: short stacking energy: -166.878 Base-Backbone interact. energy: -0.001 local terms energy: -161.312843 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -585.491039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.491039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.650473 (E_RNA) where: Base-Base interactions energy: -426.413 where: short stacking energy: -163.063 Base-Backbone interact. energy: -0.001 local terms energy: -159.236572 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -51.918 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: 4, replica: 2 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -569.717692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.717692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.302191 (E_RNA) where: Base-Base interactions energy: -420.518 where: short stacking energy: -162.184 Base-Backbone interact. energy: -0.001 local terms energy: -149.783298 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -46.617 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -575.902835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.902835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.353972 (E_RNA) where: Base-Base interactions energy: -423.479 where: short stacking energy: -164.007 Base-Backbone interact. energy: -0.054 local terms energy: -152.821171 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -568.728051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.728051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.202903 (E_RNA) where: Base-Base interactions energy: -411.037 where: short stacking energy: -158.114 Base-Backbone interact. energy: -0.017 local terms energy: -158.149239 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -562.523744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.523744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.682426 (E_RNA) where: Base-Base interactions energy: -417.129 where: short stacking energy: -159.951 Base-Backbone interact. energy: 0.712 local terms energy: -146.265870 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -47.429 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: 8, replica: 3 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -506.197257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.197257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.114512 (E_RNA) where: Base-Base interactions energy: -375.747 where: short stacking energy: -136.360 Base-Backbone interact. energy: -0.604 local terms energy: -133.763541 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -37.340 Dist. restrs. and SS energy: 3.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -495.941079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.941079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.479094 (E_RNA) where: Base-Base interactions energy: -377.572 where: short stacking energy: -141.024 Base-Backbone interact. energy: -0.146 local terms energy: -120.019765 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -35.989 Dist. restrs. and SS energy: 1.538 (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: 1 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -485.651171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.651171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.680560 (E_RNA) where: Base-Base interactions energy: -366.903 where: short stacking energy: -134.927 Base-Backbone interact. energy: -0.919 local terms energy: -120.857937 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -21.247 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -35.912 Dist. restrs. and SS energy: 3.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -602.611464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.611464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.948834 (E_RNA) where: Base-Base interactions energy: -436.768 where: short stacking energy: -168.979 Base-Backbone interact. energy: -0.003 local terms energy: -166.178284 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -35.948 flat angles P-C4'-P energy: -28.555 tors. eta vs tors. theta energy: -52.285 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -594.606690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.606690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.699647 (E_RNA) where: Base-Base interactions energy: -426.430 where: short stacking energy: -163.834 Base-Backbone interact. energy: -0.002 local terms energy: -168.267906 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -27.578 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -588.221483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.221483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.297991 (E_RNA) where: Base-Base interactions energy: -430.402 where: short stacking energy: -162.507 Base-Backbone interact. energy: -0.168 local terms energy: -157.727728 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -50.272 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: 4, replica: 6 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -579.774434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.774434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.083297 (E_RNA) where: Base-Base interactions energy: -431.669 where: short stacking energy: -165.004 Base-Backbone interact. energy: -0.001 local terms energy: -148.413753 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -47.556 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -577.588936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.588936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.067010 (E_RNA) where: Base-Base interactions energy: -421.701 where: short stacking energy: -164.282 Base-Backbone interact. energy: -0.002 local terms energy: -156.363293 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -577.431258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.431258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.639931 (E_RNA) where: Base-Base interactions energy: -424.120 where: short stacking energy: -162.163 Base-Backbone interact. energy: -0.000 local terms energy: -153.519388 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -550.466375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.466375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.096016 (E_RNA) where: Base-Base interactions energy: -408.986 where: short stacking energy: -155.434 Base-Backbone interact. energy: -0.014 local terms energy: -142.096193 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -48.585 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: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -511.085910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.085910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.552892 (E_RNA) where: Base-Base interactions energy: -378.000 where: short stacking energy: -140.938 Base-Backbone interact. energy: -1.361 local terms energy: -134.192565 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -39.506 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -496.399525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.399525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.942963 (E_RNA) where: Base-Base interactions energy: -377.264 where: short stacking energy: -144.721 Base-Backbone interact. energy: 0.828 local terms energy: -121.507032 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -35.854 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -473.216439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.216439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.342169 (E_RNA) where: Base-Base interactions energy: -344.007 where: short stacking energy: -135.458 Base-Backbone interact. energy: -1.367 local terms energy: -134.286627 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -39.648 Dist. restrs. and SS energy: 6.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -607.080331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.080331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.472226 (E_RNA) where: Base-Base interactions energy: -443.758 where: short stacking energy: -173.300 Base-Backbone interact. energy: -0.001 local terms energy: -163.714051 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -50.985 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -599.268291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.268291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.804646 (E_RNA) where: Base-Base interactions energy: -430.016 where: short stacking energy: -167.993 Base-Backbone interact. energy: -0.161 local terms energy: -169.627078 where: bonds (distance) C4'-P energy: -30.426 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -50.775 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: 3, replica: 9 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -594.754967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.754967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.916632 (E_RNA) where: Base-Base interactions energy: -441.546 where: short stacking energy: -168.153 Base-Backbone interact. energy: -0.042 local terms energy: -153.328799 where: bonds (distance) C4'-P energy: -28.348 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -48.519 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: 5 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -590.568167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.568167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.915202 (E_RNA) where: Base-Base interactions energy: -424.930 where: short stacking energy: -157.831 Base-Backbone interact. energy: -0.001 local terms energy: -165.985050 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -33.556 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -51.692 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -573.371426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.371426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.523186 (E_RNA) where: Base-Base interactions energy: -423.811 where: short stacking energy: -158.444 Base-Backbone interact. energy: -0.001 local terms energy: -149.711002 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -567.720608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.720608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.070481 (E_RNA) where: Base-Base interactions energy: -429.073 where: short stacking energy: -165.539 Base-Backbone interact. energy: -0.003 local terms energy: -138.993773 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -48.280 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: 10 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -570.284666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.284666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.762596 (E_RNA) where: Base-Base interactions energy: -423.740 where: short stacking energy: -168.445 Base-Backbone interact. energy: -0.000 local terms energy: -147.022502 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -16.577 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -50.502 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: 7 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -499.211442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.211442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.545497 (E_RNA) where: Base-Base interactions energy: -375.975 where: short stacking energy: -129.830 Base-Backbone interact. energy: 4.212 local terms energy: -129.749345 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -39.128 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.967 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -489.701689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.701689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.911646 (E_RNA) where: Base-Base interactions energy: -377.373 where: short stacking energy: -140.175 Base-Backbone interact. energy: -0.137 local terms energy: -113.402207 where: bonds (distance) C4'-P energy: -14.381 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -35.058 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -494.392026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.392026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.191868 (E_RNA) where: Base-Base interactions energy: -359.173 where: short stacking energy: -140.794 Base-Backbone interact. energy: -0.675 local terms energy: -140.026199 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -39.942 Dist. restrs. and SS energy: 3.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.682 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -605.275713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.275713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.360834 (E_RNA) where: Base-Base interactions energy: -447.553 where: short stacking energy: -172.204 Base-Backbone interact. energy: -0.399 local terms energy: -157.409316 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -50.598 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: 2 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -589.267124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.267124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.551023 (E_RNA) where: Base-Base interactions energy: -422.847 where: short stacking energy: -164.689 Base-Backbone interact. energy: -0.038 local terms energy: -166.666892 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -32.725 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -48.448 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -590.845040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.845040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.120491 (E_RNA) where: Base-Base interactions energy: -432.959 where: short stacking energy: -164.894 Base-Backbone interact. energy: -0.003 local terms energy: -158.157768 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -32.582 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -50.497 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -589.133808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.133808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.716722 (E_RNA) where: Base-Base interactions energy: -432.687 where: short stacking energy: -163.778 Base-Backbone interact. energy: -0.289 local terms energy: -156.740660 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -49.267 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: 8 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -577.857478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.857478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.155858 (E_RNA) where: Base-Base interactions energy: -423.117 where: short stacking energy: -159.521 Base-Backbone interact. energy: -0.001 local terms energy: -155.037720 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -50.729 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: 6 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -566.567736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.567736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.135517 (E_RNA) where: Base-Base interactions energy: -416.129 where: short stacking energy: -160.343 Base-Backbone interact. energy: -0.001 local terms energy: -151.005699 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -48.265 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: 7, replica: 7 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -510.616497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.616497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.632879 (E_RNA) where: Base-Base interactions energy: -378.897 where: short stacking energy: -145.160 Base-Backbone interact. energy: 8.528 local terms energy: -141.483343 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -37.929 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -549.305707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.305707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.867785 (E_RNA) where: Base-Base interactions energy: -414.198 where: short stacking energy: -159.937 Base-Backbone interact. energy: -0.001 local terms energy: -135.669161 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -5.475 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -498.578658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.578658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.919057 (E_RNA) where: Base-Base interactions energy: -376.412 where: short stacking energy: -138.010 Base-Backbone interact. energy: -0.437 local terms energy: -122.070005 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -35.981 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: 10, replica: 3 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -467.233435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.233435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.642210 (E_RNA) where: Base-Base interactions energy: -354.971 where: short stacking energy: -122.948 Base-Backbone interact. energy: 0.689 local terms energy: -114.360240 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -8.756 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -33.363 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -605.748588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.748588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.035586 (E_RNA) where: Base-Base interactions energy: -441.871 where: short stacking energy: -169.181 Base-Backbone interact. energy: -0.001 local terms energy: -164.163579 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -597.523270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.523270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.793335 (E_RNA) where: Base-Base interactions energy: -433.549 where: short stacking energy: -167.947 Base-Backbone interact. energy: -0.159 local terms energy: -164.085324 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -34.892 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -590.575698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.575698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.735163 (E_RNA) where: Base-Base interactions energy: -434.480 where: short stacking energy: -163.841 Base-Backbone interact. energy: -0.005 local terms energy: -156.250172 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -49.857 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: 4, replica: 9 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -584.567780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.567780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.841824 (E_RNA) where: Base-Base interactions energy: -440.731 where: short stacking energy: -169.489 Base-Backbone interact. energy: -0.042 local terms energy: -144.068688 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -50.513 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: 5, replica: 8 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -577.334406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.334406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.474494 (E_RNA) where: Base-Base interactions energy: -421.476 where: short stacking energy: -163.465 Base-Backbone interact. energy: -0.001 local terms energy: -155.997486 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -46.379 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: 6, replica: 6 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -568.169113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.169113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.533365 (E_RNA) where: Base-Base interactions energy: -412.985 where: short stacking energy: -154.178 Base-Backbone interact. energy: -0.001 local terms energy: -155.547694 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -536.126472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.126472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.657895 (E_RNA) where: Base-Base interactions energy: -385.287 where: short stacking energy: -138.783 Base-Backbone interact. energy: -0.330 local terms energy: -151.082682 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -38.706 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -554.831397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.831397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.322076 (E_RNA) where: Base-Base interactions energy: -402.137 where: short stacking energy: -152.669 Base-Backbone interact. energy: -0.248 local terms energy: -152.937559 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -48.715 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: 9, replica: 1 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -503.537142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.537142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.778510 (E_RNA) where: Base-Base interactions energy: -369.909 where: short stacking energy: -131.533 Base-Backbone interact. energy: 0.219 local terms energy: -135.089028 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -41.235 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: 3 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -481.083009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.083009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.407011 (E_RNA) where: Base-Base interactions energy: -361.929 where: short stacking energy: -130.189 Base-Backbone interact. energy: -0.169 local terms energy: -120.308706 where: bonds (distance) C4'-P energy: -8.345 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -36.858 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: 1, replica: 4 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -609.482554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.482554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.631934 (E_RNA) where: Base-Base interactions energy: -446.409 where: short stacking energy: -172.290 Base-Backbone interact. energy: -0.001 local terms energy: -163.221923 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -31.172 flat angles C4'-P-C4' energy: -35.100 flat angles P-C4'-P energy: -27.540 tors. eta vs tors. theta energy: -50.024 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: 2, replica: 5 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -588.846641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.846641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.084843 (E_RNA) where: Base-Base interactions energy: -428.889 where: short stacking energy: -158.809 Base-Backbone interact. energy: -0.015 local terms energy: -160.181232 where: bonds (distance) C4'-P energy: -32.518 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -34.779 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -51.169 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -595.083688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.083688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.311738 (E_RNA) where: Base-Base interactions energy: -436.205 where: short stacking energy: -169.912 Base-Backbone interact. energy: -0.012 local terms energy: -159.094947 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -590.000618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.000618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.136517 (E_RNA) where: Base-Base interactions energy: -427.768 where: short stacking energy: -163.732 Base-Backbone interact. energy: -0.001 local terms energy: -162.367527 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -49.725 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: 270 Temperature: 1.100000 Total energy: -581.227532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.227532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.636174 (E_RNA) where: Base-Base interactions energy: -421.697 where: short stacking energy: -161.825 Base-Backbone interact. energy: -0.000 local terms energy: -159.939030 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -35.500 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -564.143346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.143346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.587849 (E_RNA) where: Base-Base interactions energy: -425.193 where: short stacking energy: -163.958 Base-Backbone interact. energy: -0.122 local terms energy: -139.272736 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -45.944 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: 270 Temperature: 1.200000 Total energy: -567.569866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.569866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.270433 (E_RNA) where: Base-Base interactions energy: -411.580 where: short stacking energy: -160.516 Base-Backbone interact. energy: -0.280 local terms energy: -156.410147 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -46.718 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: 8, replica: 7 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -522.581568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.581568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.919947 (E_RNA) where: Base-Base interactions energy: -384.115 where: short stacking energy: -141.257 Base-Backbone interact. energy: -1.238 local terms energy: -137.567263 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -39.019 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: 1 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -476.166577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.166577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.405868 (E_RNA) where: Base-Base interactions energy: -357.429 where: short stacking energy: -129.841 Base-Backbone interact. energy: -0.151 local terms energy: -121.591422 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -34.007 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -486.961503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.961503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.846476 (E_RNA) where: Base-Base interactions energy: -362.263 where: short stacking energy: -132.039 Base-Backbone interact. energy: 0.896 local terms energy: -129.479197 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -35.469 Dist. restrs. and SS energy: 3.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -605.828282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.828282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.165581 (E_RNA) where: Base-Base interactions energy: -438.441 where: short stacking energy: -169.511 Base-Backbone interact. energy: -0.000 local terms energy: -167.724018 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -598.243481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.243481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.498507 (E_RNA) where: Base-Base interactions energy: -442.245 where: short stacking energy: -172.364 Base-Backbone interact. energy: -0.002 local terms energy: -156.251545 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -51.635 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -590.511987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.511987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.807893 (E_RNA) where: Base-Base interactions energy: -428.855 where: short stacking energy: -163.739 Base-Backbone interact. energy: -0.157 local terms energy: -161.796468 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -49.280 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: 8 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -588.774821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.774821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.970123 (E_RNA) where: Base-Base interactions energy: -427.158 where: short stacking energy: -163.872 Base-Backbone interact. energy: -0.001 local terms energy: -161.811811 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -32.855 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -582.895360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.895360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.424616 (E_RNA) where: Base-Base interactions energy: -423.951 where: short stacking energy: -163.231 Base-Backbone interact. energy: -0.589 local terms energy: -158.884426 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -52.034 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: 6, replica: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -575.608230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.608230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.873109 (E_RNA) where: Base-Base interactions energy: -417.625 where: short stacking energy: -165.302 Base-Backbone interact. energy: -0.019 local terms energy: -158.228746 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -48.511 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: 7, replica: 6 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -560.564299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.564299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.997880 (E_RNA) where: Base-Base interactions energy: -417.971 where: short stacking energy: -160.303 Base-Backbone interact. energy: -0.000 local terms energy: -143.153925 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -46.154 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -518.265282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.265282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.909238 (E_RNA) where: Base-Base interactions energy: -382.770 where: short stacking energy: -143.030 Base-Backbone interact. energy: -1.157 local terms energy: -135.982426 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -38.962 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -477.326080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.326080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.977831 (E_RNA) where: Base-Base interactions energy: -366.667 where: short stacking energy: -134.229 Base-Backbone interact. energy: -0.289 local terms energy: -116.479780 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -22.597 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -32.030 Dist. restrs. and SS energy: 4.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.458 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -484.209229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.209229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.266817 (E_RNA) where: Base-Base interactions energy: -366.638 where: short stacking energy: -137.298 Base-Backbone interact. energy: -1.127 local terms energy: -119.501576 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -14.472 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -36.868 Dist. restrs. and SS energy: 3.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -608.251129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.251129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.381385 (E_RNA) where: Base-Base interactions energy: -436.514 where: short stacking energy: -166.743 Base-Backbone interact. energy: -0.000 local terms energy: -171.867196 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -36.088 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: -50.768 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -595.835331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.835331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.134430 (E_RNA) where: Base-Base interactions energy: -440.515 where: short stacking energy: -168.752 Base-Backbone interact. energy: -0.009 local terms energy: -155.611314 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -592.230141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.230141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.428011 (E_RNA) where: Base-Base interactions energy: -426.661 where: short stacking energy: -169.955 Base-Backbone interact. energy: -0.171 local terms energy: -165.595746 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -50.888 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: 8 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -584.799660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.799660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.976682 (E_RNA) where: Base-Base interactions energy: -432.278 where: short stacking energy: -166.230 Base-Backbone interact. energy: -0.041 local terms energy: -152.657495 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -49.311 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: 10 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -575.635691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.635691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.004616 (E_RNA) where: Base-Base interactions energy: -420.756 where: short stacking energy: -165.388 Base-Backbone interact. energy: -0.004 local terms energy: -155.244585 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -27.968 tors. eta vs tors. theta energy: -48.220 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: 2 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -570.674707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.674707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.423035 (E_RNA) where: Base-Base interactions energy: -421.545 where: short stacking energy: -164.261 Base-Backbone interact. energy: -0.004 local terms energy: -149.873668 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -526.876809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.876809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.718803 (E_RNA) where: Base-Base interactions energy: -385.979 where: short stacking energy: -141.149 Base-Backbone interact. energy: 0.885 local terms energy: -142.624929 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -37.259 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: 8, replica: 6 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -541.519435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.519435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.821095 (E_RNA) where: Base-Base interactions energy: -409.922 where: short stacking energy: -158.277 Base-Backbone interact. energy: -0.001 local terms energy: -131.897854 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -18.275 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -46.241 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -498.648789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.648789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.118185 (E_RNA) where: Base-Base interactions energy: -381.108 where: short stacking energy: -140.532 Base-Backbone interact. energy: -0.089 local terms energy: -119.921746 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -19.338 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -36.160 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -485.465011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.465011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.038995 (E_RNA) where: Base-Base interactions energy: -358.456 where: short stacking energy: -134.613 Base-Backbone interact. energy: -0.778 local terms energy: -127.805656 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -34.879 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: 4 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -606.121307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.121307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.686347 (E_RNA) where: Base-Base interactions energy: -432.806 where: short stacking energy: -170.738 Base-Backbone interact. energy: -0.021 local terms energy: -173.859655 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -34.096 flat angles C4'-P-C4' energy: -35.343 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -52.278 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: 5 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -600.796770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.796770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.934767 (E_RNA) where: Base-Base interactions energy: -444.530 where: short stacking energy: -171.477 Base-Backbone interact. energy: -0.244 local terms energy: -156.159839 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -48.689 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: 9 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -595.848944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.848944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.226710 (E_RNA) where: Base-Base interactions energy: -438.039 where: short stacking energy: -169.912 Base-Backbone interact. energy: -0.002 local terms energy: -158.186288 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -51.226 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: 8 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -590.124506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.124506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.313108 (E_RNA) where: Base-Base interactions energy: -438.123 where: short stacking energy: -164.596 Base-Backbone interact. energy: 0.449 local terms energy: -152.639396 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -51.093 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -579.688047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.688047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.287411 (E_RNA) where: Base-Base interactions energy: -432.437 where: short stacking energy: -167.365 Base-Backbone interact. energy: -0.004 local terms energy: -147.846665 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -48.937 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: 2 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -568.725014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.725014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.251221 (E_RNA) where: Base-Base interactions energy: -420.820 where: short stacking energy: -159.933 Base-Backbone interact. energy: -0.007 local terms energy: -148.424334 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -52.650 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -529.485950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.485950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.157103 (E_RNA) where: Base-Base interactions energy: -396.812 where: short stacking energy: -144.877 Base-Backbone interact. energy: 2.906 local terms energy: -136.251620 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -39.356 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -547.257555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.257555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.933376 (E_RNA) where: Base-Base interactions energy: -411.215 where: short stacking energy: -156.709 Base-Backbone interact. energy: -0.212 local terms energy: -136.505739 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -45.345 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -499.196000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.196000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.072583 (E_RNA) where: Base-Base interactions energy: -375.067 where: short stacking energy: -142.245 Base-Backbone interact. energy: 1.242 local terms energy: -129.248339 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -37.461 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: 10, replica: 3 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -483.445998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.445998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.257512 (E_RNA) where: Base-Base interactions energy: -374.386 where: short stacking energy: -139.993 Base-Backbone interact. energy: 6.122 local terms energy: -115.993985 where: bonds (distance) C4'-P energy: -14.812 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -39.681 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -610.982624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.982624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.069151 (E_RNA) where: Base-Base interactions energy: -440.845 where: short stacking energy: -172.019 Base-Backbone interact. energy: -0.001 local terms energy: -170.222306 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -29.115 tors. eta vs tors. theta energy: -51.574 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -598.673419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.673419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.118101 (E_RNA) where: Base-Base interactions energy: -430.139 where: short stacking energy: -168.738 Base-Backbone interact. energy: -0.481 local terms energy: -168.498749 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -52.521 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: 8 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -581.791079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.791079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.091854 (E_RNA) where: Base-Base interactions energy: -422.225 where: short stacking energy: -162.983 Base-Backbone interact. energy: -0.157 local terms energy: -159.709403 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -48.962 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -581.278145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.278145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.673639 (E_RNA) where: Base-Base interactions energy: -431.003 where: short stacking energy: -161.548 Base-Backbone interact. energy: -0.000 local terms energy: -150.670453 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -576.178167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.178167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.525391 (E_RNA) where: Base-Base interactions energy: -413.812 where: short stacking energy: -163.165 Base-Backbone interact. energy: -0.056 local terms energy: -162.658065 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -51.627 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: 274 Temperature: 1.150000 Total energy: -568.646537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.646537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.320761 (E_RNA) where: Base-Base interactions energy: -417.128 where: short stacking energy: -168.911 Base-Backbone interact. energy: -0.002 local terms energy: -152.190635 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -560.819477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.819477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.214051 (E_RNA) where: Base-Base interactions energy: -420.785 where: short stacking energy: -162.414 Base-Backbone interact. energy: -0.325 local terms energy: -140.103847 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -48.917 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: 7 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -530.624532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.624532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.291516 (E_RNA) where: Base-Base interactions energy: -394.532 where: short stacking energy: -143.431 Base-Backbone interact. energy: 0.625 local terms energy: -137.384647 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -40.288 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -494.154691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.154691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.017446 (E_RNA) where: Base-Base interactions energy: -370.553 where: short stacking energy: -133.343 Base-Backbone interact. energy: 2.711 local terms energy: -127.175424 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -19.792 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -34.172 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -495.344427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.344427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.020024 (E_RNA) where: Base-Base interactions energy: -354.919 where: short stacking energy: -131.115 Base-Backbone interact. energy: 1.981 local terms energy: -145.467617 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -37.365 Dist. restrs. and SS energy: 2.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -604.804735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.804735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.002973 (E_RNA) where: Base-Base interactions energy: -438.348 where: short stacking energy: -167.192 Base-Backbone interact. energy: -0.004 local terms energy: -166.650685 where: bonds (distance) C4'-P energy: -33.852 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -49.713 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: 5 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -595.929415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.929415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.275457 (E_RNA) where: Base-Base interactions energy: -438.093 where: short stacking energy: -168.044 Base-Backbone interact. energy: -0.000 local terms energy: -158.456337 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -589.572458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.572458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.905721 (E_RNA) where: Base-Base interactions energy: -431.984 where: short stacking energy: -167.709 Base-Backbone interact. energy: -0.002 local terms energy: -157.919660 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -48.453 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: 275 Temperature: 1.050000 Total energy: -591.554010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.554010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.860841 (E_RNA) where: Base-Base interactions energy: -428.059 where: short stacking energy: -163.691 Base-Backbone interact. energy: -0.003 local terms energy: -163.799287 where: bonds (distance) C4'-P energy: -30.381 bonds (distance) P-C4' energy: -33.325 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -48.239 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: 9 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -574.545779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.545779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.782948 (E_RNA) where: Base-Base interactions energy: -425.905 where: short stacking energy: -164.258 Base-Backbone interact. energy: -0.000 local terms energy: -148.877245 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -571.032312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.032312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.254565 (E_RNA) where: Base-Base interactions energy: -425.397 where: short stacking energy: -163.717 Base-Backbone interact. energy: -0.001 local terms energy: -146.725289 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -562.272629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.272629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.532170 (E_RNA) where: Base-Base interactions energy: -418.056 where: short stacking energy: -163.687 Base-Backbone interact. energy: -0.001 local terms energy: -144.475091 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -46.055 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: 7 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -523.059753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.059753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.457705 (E_RNA) where: Base-Base interactions energy: -394.791 where: short stacking energy: -143.717 Base-Backbone interact. energy: -0.925 local terms energy: -127.741083 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -40.559 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: 9, replica: 3 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -498.204011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.204011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.670519 (E_RNA) where: Base-Base interactions energy: -367.552 where: short stacking energy: -131.937 Base-Backbone interact. energy: 0.589 local terms energy: -133.707564 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -37.536 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -500.919236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.919236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.511117 (E_RNA) where: Base-Base interactions energy: -388.074 where: short stacking energy: -148.809 Base-Backbone interact. energy: 6.109 local terms energy: -125.546509 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -36.278 Dist. restrs. and SS energy: 6.592 (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: 4 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -605.912441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.912441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.007159 (E_RNA) where: Base-Base interactions energy: -435.805 where: short stacking energy: -166.877 Base-Backbone interact. energy: -0.007 local terms energy: -170.195110 where: bonds (distance) C4'-P energy: -33.806 bonds (distance) P-C4' energy: -31.965 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -48.707 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -594.991562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.991562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.247142 (E_RNA) where: Base-Base interactions energy: -439.262 where: short stacking energy: -167.862 Base-Backbone interact. energy: -0.588 local terms energy: -155.678795 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -51.215 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -592.588287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.588287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.390015 (E_RNA) where: Base-Base interactions energy: -432.935 where: short stacking energy: -170.858 Base-Backbone interact. energy: -0.000 local terms energy: -160.454821 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -35.435 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -50.339 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: 4, replica: 2 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -577.649772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.649772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.902126 (E_RNA) where: Base-Base interactions energy: -418.018 where: short stacking energy: -162.241 Base-Backbone interact. energy: -0.008 local terms energy: -159.875549 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -49.686 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: 9 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -576.844303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.844303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.043517 (E_RNA) where: Base-Base interactions energy: -429.778 where: short stacking energy: -165.971 Base-Backbone interact. energy: -0.002 local terms energy: -147.263815 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -563.550734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.550734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.089590 (E_RNA) where: Base-Base interactions energy: -415.112 where: short stacking energy: -164.809 Base-Backbone interact. energy: -0.254 local terms energy: -150.425959 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -18.958 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.703 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -567.778311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.778311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.126102 (E_RNA) where: Base-Base interactions energy: -425.401 where: short stacking energy: -165.067 Base-Backbone interact. energy: -0.001 local terms energy: -142.724080 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -524.818253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.818253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.216770 (E_RNA) where: Base-Base interactions energy: -403.357 where: short stacking energy: -149.392 Base-Backbone interact. energy: 0.683 local terms energy: -123.609235 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -16.043 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -39.833 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -492.044089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.044089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.483771 (E_RNA) where: Base-Base interactions energy: -369.098 where: short stacking energy: -137.554 Base-Backbone interact. energy: -1.553 local terms energy: -124.832905 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -20.398 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -39.063 Dist. restrs. and SS energy: 3.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -497.579552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.579552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.210328 (E_RNA) where: Base-Base interactions energy: -365.396 where: short stacking energy: -134.683 Base-Backbone interact. energy: 2.193 local terms energy: -139.007318 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -38.315 Dist. restrs. and SS energy: 4.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -604.394252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.394252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.726645 (E_RNA) where: Base-Base interactions energy: -437.069 where: short stacking energy: -165.928 Base-Backbone interact. energy: -0.004 local terms energy: -167.653586 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -596.940663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.940663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.177189 (E_RNA) where: Base-Base interactions energy: -433.929 where: short stacking energy: -163.064 Base-Backbone interact. energy: -0.001 local terms energy: -163.246825 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -52.074 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -588.070631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.070631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.187581 (E_RNA) where: Base-Base interactions energy: -441.392 where: short stacking energy: -167.909 Base-Backbone interact. energy: -0.001 local terms energy: -146.795051 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -585.853201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.853201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.080641 (E_RNA) where: Base-Base interactions energy: -436.538 where: short stacking energy: -165.654 Base-Backbone interact. energy: -0.002 local terms energy: -149.540664 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -568.025257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.025257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.229477 (E_RNA) where: Base-Base interactions energy: -425.752 where: short stacking energy: -166.330 Base-Backbone interact. energy: -0.140 local terms energy: -142.337626 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -47.454 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: 10 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -579.372328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.372328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.840371 (E_RNA) where: Base-Base interactions energy: -425.748 where: short stacking energy: -165.403 Base-Backbone interact. energy: -0.165 local terms energy: -153.927848 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -47.097 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: 7, replica: 6 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -562.738548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.738548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.394759 (E_RNA) where: Base-Base interactions energy: -416.468 where: short stacking energy: -161.135 Base-Backbone interact. energy: -0.001 local terms energy: -147.967193 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -48.321 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.041 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -525.547871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.547871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.967715 (E_RNA) where: Base-Base interactions energy: -399.963 where: short stacking energy: -155.471 Base-Backbone interact. energy: 2.492 local terms energy: -129.180988 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -16.775 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -41.546 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -497.119570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.119570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.004220 (E_RNA) where: Base-Base interactions energy: -362.024 where: short stacking energy: -136.974 Base-Backbone interact. energy: 2.615 local terms energy: -139.595651 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -37.561 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -507.267966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.267966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.019745 (E_RNA) where: Base-Base interactions energy: -374.612 where: short stacking energy: -140.054 Base-Backbone interact. energy: -0.646 local terms energy: -134.761979 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -37.709 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: 1, replica: 4 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -601.933399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.933399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.987646 (E_RNA) where: Base-Base interactions energy: -446.826 where: short stacking energy: -174.891 Base-Backbone interact. energy: -0.002 local terms energy: -155.159788 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -47.870 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -595.616541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.616541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.040227 (E_RNA) where: Base-Base interactions energy: -434.835 where: short stacking energy: -167.015 Base-Backbone interact. energy: -0.001 local terms energy: -161.447379 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -26.810 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -598.678167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.678167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.910127 (E_RNA) where: Base-Base interactions energy: -435.940 where: short stacking energy: -166.821 Base-Backbone interact. energy: -0.000 local terms energy: -162.969414 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -49.204 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: 9 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -583.033711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.033711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.525848 (E_RNA) where: Base-Base interactions energy: -424.339 where: short stacking energy: -159.391 Base-Backbone interact. energy: -0.239 local terms energy: -158.947804 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -49.928 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: 5, replica: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -567.592052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.592052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.627473 (E_RNA) where: Base-Base interactions energy: -412.500 where: short stacking energy: -159.498 Base-Backbone interact. energy: -0.076 local terms energy: -155.052055 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -49.524 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: 6, replica: 2 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -565.881352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.881352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.300417 (E_RNA) where: Base-Base interactions energy: -413.797 where: short stacking energy: -158.357 Base-Backbone interact. energy: -0.022 local terms energy: -152.481000 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -573.686920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.686920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.432363 (E_RNA) where: Base-Base interactions energy: -417.890 where: short stacking energy: -159.118 Base-Backbone interact. energy: -0.024 local terms energy: -156.518815 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -47.371 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: 7 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -522.156038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.156038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.096614 (E_RNA) where: Base-Base interactions energy: -401.907 where: short stacking energy: -148.079 Base-Backbone interact. energy: 1.768 local terms energy: -122.957497 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -40.363 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -511.119124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.119124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.054301 (E_RNA) where: Base-Base interactions energy: -382.639 where: short stacking energy: -144.061 Base-Backbone interact. energy: 0.122 local terms energy: -130.711704 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -41.010 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -481.137766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.137766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.190863 (E_RNA) where: Base-Base interactions energy: -356.052 where: short stacking energy: -129.162 Base-Backbone interact. energy: -0.467 local terms energy: -125.671573 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -19.205 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -37.272 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -609.972727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.972727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.116449 (E_RNA) where: Base-Base interactions energy: -444.667 where: short stacking energy: -170.594 Base-Backbone interact. energy: -0.005 local terms energy: -165.444853 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -50.807 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -600.224698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.224698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.442390 (E_RNA) where: Base-Base interactions energy: -436.743 where: short stacking energy: -168.337 Base-Backbone interact. energy: -0.041 local terms energy: -163.657958 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -29.547 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -590.388388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.388388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.476065 (E_RNA) where: Base-Base interactions energy: -428.690 where: short stacking energy: -166.905 Base-Backbone interact. energy: -0.010 local terms energy: -161.776381 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -35.020 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -49.497 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: 10 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -582.813243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.813243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.068506 (E_RNA) where: Base-Base interactions energy: -432.398 where: short stacking energy: -162.413 Base-Backbone interact. energy: -0.001 local terms energy: -150.669531 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -50.935 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: 279 Temperature: 1.100000 Total energy: -572.713040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.713040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.110238 (E_RNA) where: Base-Base interactions energy: -426.854 where: short stacking energy: -163.955 Base-Backbone interact. energy: -0.045 local terms energy: -146.278515 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -46.495 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -565.399928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.399928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.697241 (E_RNA) where: Base-Base interactions energy: -427.946 where: short stacking energy: -165.376 Base-Backbone interact. energy: -0.001 local terms energy: -138.672482 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -47.333 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.922 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -557.823649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.823649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.009916 (E_RNA) where: Base-Base interactions energy: -420.362 where: short stacking energy: -165.402 Base-Backbone interact. energy: -0.011 local terms energy: -137.636652 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -18.638 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -50.693 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: 8, replica: 1 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -517.397393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.397393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.938054 (E_RNA) where: Base-Base interactions energy: -382.060 where: short stacking energy: -138.524 Base-Backbone interact. energy: -0.128 local terms energy: -137.967683 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -37.452 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.218 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -515.419296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.419296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.934541 (E_RNA) where: Base-Base interactions energy: -393.599 where: short stacking energy: -143.107 Base-Backbone interact. energy: 0.116 local terms energy: -125.327922 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -14.813 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -39.761 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.877 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -488.270355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.270355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.730067 (E_RNA) where: Base-Base interactions energy: -364.242 where: short stacking energy: -141.873 Base-Backbone interact. energy: -0.349 local terms energy: -128.139661 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -9.256 tors. eta vs tors. theta energy: -36.427 Dist. restrs. and SS energy: 4.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -606.569763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.569763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.708151 (E_RNA) where: Base-Base interactions energy: -443.283 where: short stacking energy: -170.128 Base-Backbone interact. energy: -0.239 local terms energy: -163.186785 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -50.720 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -596.880145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.880145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.164381 (E_RNA) where: Base-Base interactions energy: -440.806 where: short stacking energy: -168.429 Base-Backbone interact. energy: -0.006 local terms energy: -156.352665 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -587.676852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.676852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.865094 (E_RNA) where: Base-Base interactions energy: -432.410 where: short stacking energy: -165.831 Base-Backbone interact. energy: -0.001 local terms energy: -155.454774 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -585.430881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.430881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.054729 (E_RNA) where: Base-Base interactions energy: -425.110 where: short stacking energy: -163.826 Base-Backbone interact. energy: -0.734 local terms energy: -160.211047 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -51.023 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -580.918891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.918891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.137979 (E_RNA) where: Base-Base interactions energy: -430.458 where: short stacking energy: -172.630 Base-Backbone interact. energy: -0.882 local terms energy: -151.495921 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -47.273 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.698 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -560.920295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.920295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.238230 (E_RNA) where: Base-Base interactions energy: -422.049 where: short stacking energy: -158.167 Base-Backbone interact. energy: -0.001 local terms energy: -139.187960 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -47.879 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -519.667513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.667513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.160013 (E_RNA) where: Base-Base interactions energy: -391.826 where: short stacking energy: -141.695 Base-Backbone interact. energy: 3.833 local terms energy: -133.189686 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -38.384 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.023 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -560.861008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.861008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.652818 (E_RNA) where: Base-Base interactions energy: -421.220 where: short stacking energy: -160.648 Base-Backbone interact. energy: -0.494 local terms energy: -139.938921 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -50.570 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: 9, replica: 7 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -515.461343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.461343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.537873 (E_RNA) where: Base-Base interactions energy: -385.748 where: short stacking energy: -142.118 Base-Backbone interact. energy: 4.539 local terms energy: -135.583861 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -39.759 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -500.629248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.629248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.181401 (E_RNA) where: Base-Base interactions energy: -373.556 where: short stacking energy: -143.092 Base-Backbone interact. energy: -0.133 local terms energy: -128.492908 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -37.670 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -609.348156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.348156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.013007 (E_RNA) where: Base-Base interactions energy: -434.781 where: short stacking energy: -170.126 Base-Backbone interact. energy: -0.043 local terms energy: -175.188975 where: bonds (distance) C4'-P energy: -32.354 bonds (distance) P-C4' energy: -31.877 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -49.977 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: 2, replica: 4 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -602.174796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.174796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.444852 (E_RNA) where: Base-Base interactions energy: -431.980 where: short stacking energy: -163.851 Base-Backbone interact. energy: -0.009 local terms energy: -170.456059 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -33.563 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -52.092 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -592.845110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.845110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.066879 (E_RNA) where: Base-Base interactions energy: -425.607 where: short stacking energy: -169.081 Base-Backbone interact. energy: -0.583 local terms energy: -166.876154 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -51.029 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -581.162172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.162172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.274484 (E_RNA) where: Base-Base interactions energy: -427.912 where: short stacking energy: -165.012 Base-Backbone interact. energy: -0.042 local terms energy: -154.666821 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.346 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -575.620179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.620179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.859050 (E_RNA) where: Base-Base interactions energy: -428.050 where: short stacking energy: -161.524 Base-Backbone interact. energy: -0.002 local terms energy: -147.807665 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -48.984 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: 6 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -563.401629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.401629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.545107 (E_RNA) where: Base-Base interactions energy: -418.582 where: short stacking energy: -163.684 Base-Backbone interact. energy: -0.048 local terms energy: -144.915458 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -47.540 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -528.106064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.106064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.931834 (E_RNA) where: Base-Base interactions energy: -387.310 where: short stacking energy: -151.111 Base-Backbone interact. energy: 1.527 local terms energy: -144.302804 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -40.044 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.154 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -514.609368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.609368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.892679 (E_RNA) where: Base-Base interactions energy: -380.227 where: short stacking energy: -144.895 Base-Backbone interact. energy: -0.466 local terms energy: -137.247195 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -40.243 Dist. restrs. and SS energy: 3.283 (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: 2 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -546.092311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.092311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.958070 (E_RNA) where: Base-Base interactions energy: -409.468 where: short stacking energy: -163.059 Base-Backbone interact. energy: -0.021 local terms energy: -137.468478 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -47.539 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -495.994587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.994587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.640235 (E_RNA) where: Base-Base interactions energy: -366.673 where: short stacking energy: -137.041 Base-Backbone interact. energy: 0.230 local terms energy: -135.197021 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -37.642 Dist. restrs. and SS energy: 5.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -604.681816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.681816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.791369 (E_RNA) where: Base-Base interactions energy: -445.252 where: short stacking energy: -170.370 Base-Backbone interact. energy: -0.001 local terms energy: -159.537903 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -48.768 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: 282 Temperature: 0.950000 Total energy: -598.310068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.310068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.434342 (E_RNA) where: Base-Base interactions energy: -441.556 where: short stacking energy: -170.007 Base-Backbone interact. energy: -0.000 local terms energy: -156.878379 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -35.599 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -52.316 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -588.351192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.351192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.390902 (E_RNA) where: Base-Base interactions energy: -433.189 where: short stacking energy: -171.482 Base-Backbone interact. energy: -0.003 local terms energy: -155.199601 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -582.116713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.116713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.375246 (E_RNA) where: Base-Base interactions energy: -424.339 where: short stacking energy: -162.812 Base-Backbone interact. energy: -0.001 local terms energy: -158.035170 where: bonds (distance) C4'-P energy: -31.488 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -45.998 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -575.436368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.436368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.681516 (E_RNA) where: Base-Base interactions energy: -418.270 where: short stacking energy: -158.664 Base-Backbone interact. energy: -0.006 local terms energy: -157.405315 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -49.132 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: 6, replica: 6 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -551.821131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.821131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.124551 (E_RNA) where: Base-Base interactions energy: -415.892 where: short stacking energy: -158.798 Base-Backbone interact. energy: -0.212 local terms energy: -137.353370 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -47.784 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.332 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -523.003404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.003404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.162685 (E_RNA) where: Base-Base interactions energy: -390.202 where: short stacking energy: -145.904 Base-Backbone interact. energy: -0.148 local terms energy: -136.077514 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -37.576 Dist. restrs. and SS energy: 3.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -503.399640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.399640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.747817 (E_RNA) where: Base-Base interactions energy: -375.234 where: short stacking energy: -144.437 Base-Backbone interact. energy: 0.826 local terms energy: -134.396555 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -41.238 Dist. restrs. and SS energy: 5.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -537.867932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.867932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.850156 (E_RNA) where: Base-Base interactions energy: -398.834 where: short stacking energy: -149.982 Base-Backbone interact. energy: -1.069 local terms energy: -138.947198 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -47.675 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -482.618328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.618328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.206564 (E_RNA) where: Base-Base interactions energy: -370.686 where: short stacking energy: -124.677 Base-Backbone interact. energy: 2.002 local terms energy: -115.523018 where: bonds (distance) C4'-P energy: -10.018 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -37.165 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -603.986737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.986737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.247766 (E_RNA) where: Base-Base interactions energy: -438.235 where: short stacking energy: -170.340 Base-Backbone interact. energy: 1.327 local terms energy: -167.339964 where: bonds (distance) C4'-P energy: -32.194 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -52.137 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: 9 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -600.491649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.491649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.910881 (E_RNA) where: Base-Base interactions energy: -438.135 where: short stacking energy: -174.223 Base-Backbone interact. energy: -0.002 local terms energy: -166.028821 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -33.300 flat angles C4'-P-C4' energy: -37.398 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -51.122 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.255 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -595.951481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.951481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.279193 (E_RNA) where: Base-Base interactions energy: -432.780 where: short stacking energy: -169.525 Base-Backbone interact. energy: -0.001 local terms energy: -163.498397 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -32.514 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -50.632 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: 283 Temperature: 1.050000 Total energy: -582.247250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.247250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.376127 (E_RNA) where: Base-Base interactions energy: -432.361 where: short stacking energy: -167.205 Base-Backbone interact. energy: -0.002 local terms energy: -150.013378 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -50.347 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: 5, replica: 5 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -576.584942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.584942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.019766 (E_RNA) where: Base-Base interactions energy: -419.350 where: short stacking energy: -161.171 Base-Backbone interact. energy: -0.001 local terms energy: -157.668786 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -555.797256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.797256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.222804 (E_RNA) where: Base-Base interactions energy: -405.101 where: short stacking energy: -159.131 Base-Backbone interact. energy: -0.911 local terms energy: -150.210707 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -48.284 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: 1 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -541.249092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.249092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.564463 (E_RNA) where: Base-Base interactions energy: -390.477 where: short stacking energy: -143.775 Base-Backbone interact. energy: 0.777 local terms energy: -154.864438 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -42.599 Dist. restrs. and SS energy: 3.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -542.278661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.278661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.594976 (E_RNA) where: Base-Base interactions energy: -410.346 where: short stacking energy: -157.661 Base-Backbone interact. energy: -0.002 local terms energy: -132.247172 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -48.890 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: 7 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -502.333290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.333290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.911120 (E_RNA) where: Base-Base interactions energy: -379.084 where: short stacking energy: -140.173 Base-Backbone interact. energy: -0.889 local terms energy: -125.938210 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -39.739 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: 10, replica: 3 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -472.974663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.974663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.007500 (E_RNA) where: Base-Base interactions energy: -354.978 where: short stacking energy: -136.377 Base-Backbone interact. energy: -0.199 local terms energy: -120.830669 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -18.550 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -36.397 Dist. restrs. and SS energy: 3.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -602.596648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.596648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.915583 (E_RNA) where: Base-Base interactions energy: -438.847 where: short stacking energy: -171.224 Base-Backbone interact. energy: -0.005 local terms energy: -164.227153 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -598.280449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.280449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.728808 (E_RNA) where: Base-Base interactions energy: -432.716 where: short stacking energy: -167.733 Base-Backbone interact. energy: -0.034 local terms energy: -165.979129 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -52.149 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -583.229993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.229993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.475431 (E_RNA) where: Base-Base interactions energy: -431.190 where: short stacking energy: -167.208 Base-Backbone interact. energy: -0.000 local terms energy: -152.285070 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -48.155 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: 4, replica: 4 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -594.990072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.990072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.437953 (E_RNA) where: Base-Base interactions energy: -428.920 where: short stacking energy: -167.748 Base-Backbone interact. energy: -0.003 local terms energy: -166.515188 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -34.338 flat angles P-C4'-P energy: -27.658 tors. eta vs tors. theta energy: -52.614 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: 6 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -562.794483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.794483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.259225 (E_RNA) where: Base-Base interactions energy: -414.718 where: short stacking energy: -159.994 Base-Backbone interact. energy: -0.015 local terms energy: -148.526210 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -31.145 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -47.261 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: 5 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -561.987927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.987927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.085730 (E_RNA) where: Base-Base interactions energy: -421.298 where: short stacking energy: -157.993 Base-Backbone interact. energy: -0.489 local terms energy: -140.298223 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -45.985 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: 7, replica: 2 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -555.780754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.780754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.398537 (E_RNA) where: Base-Base interactions energy: -405.675 where: short stacking energy: -155.155 Base-Backbone interact. energy: -0.034 local terms energy: -150.689561 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -49.619 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: 8, replica: 1 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -504.562135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.562135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.333545 (E_RNA) where: Base-Base interactions energy: -375.090 where: short stacking energy: -141.397 Base-Backbone interact. energy: -0.804 local terms energy: -129.439453 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -37.170 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -509.381653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.381653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.912999 (E_RNA) where: Base-Base interactions energy: -382.351 where: short stacking energy: -142.084 Base-Backbone interact. energy: -0.318 local terms energy: -127.734203 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -39.898 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -462.554330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.554330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.354561 (E_RNA) where: Base-Base interactions energy: -338.388 where: short stacking energy: -122.076 Base-Backbone interact. energy: -0.420 local terms energy: -125.546706 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -32.852 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -597.912463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.912463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.118223 (E_RNA) where: Base-Base interactions energy: -425.982 where: short stacking energy: -162.294 Base-Backbone interact. energy: -0.011 local terms energy: -172.125318 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -27.724 tors. eta vs tors. theta energy: -51.965 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: 10 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -600.574700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.574700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.669737 (E_RNA) where: Base-Base interactions energy: -439.916 where: short stacking energy: -167.260 Base-Backbone interact. energy: -0.006 local terms energy: -160.747942 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -52.119 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -601.038259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.038259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.190495 (E_RNA) where: Base-Base interactions energy: -441.171 where: short stacking energy: -168.806 Base-Backbone interact. energy: -0.283 local terms energy: -159.736531 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -566.127626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.127626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.397271 (E_RNA) where: Base-Base interactions energy: -420.500 where: short stacking energy: -154.489 Base-Backbone interact. energy: -0.012 local terms energy: -145.885121 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -47.886 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: 4 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -582.113520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.113520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.323689 (E_RNA) where: Base-Base interactions energy: -413.179 where: short stacking energy: -152.517 Base-Backbone interact. energy: -0.007 local terms energy: -169.136841 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -49.658 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -560.009819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.009819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.891977 (E_RNA) where: Base-Base interactions energy: -416.118 where: short stacking energy: -155.156 Base-Backbone interact. energy: -0.004 local terms energy: -144.770353 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -559.127290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.127290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.264847 (E_RNA) where: Base-Base interactions energy: -424.275 where: short stacking energy: -161.164 Base-Backbone interact. energy: -0.004 local terms energy: -134.986301 where: bonds (distance) C4'-P energy: -9.172 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -50.091 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: 7 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -517.382841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.382841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.504802 (E_RNA) where: Base-Base interactions energy: -385.812 where: short stacking energy: -151.080 Base-Backbone interact. energy: 1.964 local terms energy: -135.604905 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -36.967 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -488.166591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.166591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.358579 (E_RNA) where: Base-Base interactions energy: -364.665 where: short stacking energy: -134.172 Base-Backbone interact. energy: 1.390 local terms energy: -126.083277 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -35.403 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -463.783121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.783121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.686995 (E_RNA) where: Base-Base interactions energy: -359.485 where: short stacking energy: -131.094 Base-Backbone interact. energy: -0.109 local terms energy: -108.093565 where: bonds (distance) C4'-P energy: -15.856 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -19.786 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -36.214 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: 1, replica: 10 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -610.455192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.455192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.633873 (E_RNA) where: Base-Base interactions energy: -435.683 where: short stacking energy: -164.442 Base-Backbone interact. energy: -0.000 local terms energy: -174.950465 where: bonds (distance) C4'-P energy: -32.319 bonds (distance) P-C4' energy: -33.926 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -48.645 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: 9 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -599.188510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.188510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.349805 (E_RNA) where: Base-Base interactions energy: -439.798 where: short stacking energy: -167.125 Base-Backbone interact. energy: -0.001 local terms energy: -159.550780 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -31.793 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -51.077 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: 6 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -575.483548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.483548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.597398 (E_RNA) where: Base-Base interactions energy: -426.721 where: short stacking energy: -169.355 Base-Backbone interact. energy: -0.011 local terms energy: -150.752051 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -46.332 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -584.245097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.245097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.930678 (E_RNA) where: Base-Base interactions energy: -427.280 where: short stacking energy: -168.724 Base-Backbone interact. energy: -0.001 local terms energy: -157.649370 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -51.015 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: 5, replica: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -561.502675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.502675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.081982 (E_RNA) where: Base-Base interactions energy: -421.274 where: short stacking energy: -161.845 Base-Backbone interact. energy: -0.026 local terms energy: -140.781511 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -46.425 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -571.409926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.409926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.731722 (E_RNA) where: Base-Base interactions energy: -425.998 where: short stacking energy: -166.087 Base-Backbone interact. energy: -0.003 local terms energy: -145.730589 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -48.133 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: 5 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -564.836744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.836744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.975725 (E_RNA) where: Base-Base interactions energy: -406.570 where: short stacking energy: -157.013 Base-Backbone interact. energy: -0.007 local terms energy: -158.404190 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -47.047 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -498.564908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.564908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.272858 (E_RNA) where: Base-Base interactions energy: -372.962 where: short stacking energy: -134.251 Base-Backbone interact. energy: -0.025 local terms energy: -130.286612 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -33.577 Dist. restrs. and SS energy: 4.708 (S_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: 286 Temperature: 1.300000 Total energy: -513.523816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.523816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.379281 (E_RNA) where: Base-Base interactions energy: -379.486 where: short stacking energy: -143.590 Base-Backbone interact. energy: 0.049 local terms energy: -136.942742 where: bonds (distance) C4'-P energy: -15.110 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -37.771 Dist. restrs. and SS energy: 2.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -463.870905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.870905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.489766 (E_RNA) where: Base-Base interactions energy: -349.163 where: short stacking energy: -131.673 Base-Backbone interact. energy: 0.921 local terms energy: -118.248006 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -32.970 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -607.287195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.287195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.372993 (E_RNA) where: Base-Base interactions energy: -442.109 where: short stacking energy: -169.865 Base-Backbone interact. energy: -0.042 local terms energy: -165.222677 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -586.081823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.081823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.165856 (E_RNA) where: Base-Base interactions energy: -419.574 where: short stacking energy: -158.647 Base-Backbone interact. energy: -0.285 local terms energy: -166.332635 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -34.042 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -46.404 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -592.795344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.795344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.519000 (E_RNA) where: Base-Base interactions energy: -422.512 where: short stacking energy: -164.526 Base-Backbone interact. energy: -0.001 local terms energy: -171.602811 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -32.759 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -52.321 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -578.397690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.397690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.797351 (E_RNA) where: Base-Base interactions energy: -432.223 where: short stacking energy: -166.709 Base-Backbone interact. energy: -0.541 local terms energy: -146.033324 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -51.373 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: 5, replica: 8 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -576.725321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.725321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.264644 (E_RNA) where: Base-Base interactions energy: -414.323 where: short stacking energy: -159.282 Base-Backbone interact. energy: 0.595 local terms energy: -164.324330 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -34.511 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -561.172432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.172432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.876099 (E_RNA) where: Base-Base interactions energy: -403.718 where: short stacking energy: -153.207 Base-Backbone interact. energy: 1.027 local terms energy: -160.104129 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -36.059 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -556.652063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.652063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.029969 (E_RNA) where: Base-Base interactions energy: -416.513 where: short stacking energy: -159.208 Base-Backbone interact. energy: -0.001 local terms energy: -140.515818 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -48.243 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: 8, replica: 1 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -506.554280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.554280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.913785 (E_RNA) where: Base-Base interactions energy: -383.483 where: short stacking energy: -139.114 Base-Backbone interact. energy: 3.240 local terms energy: -126.670704 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -37.788 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -494.607082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.607082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.031243 (E_RNA) where: Base-Base interactions energy: -369.473 where: short stacking energy: -142.733 Base-Backbone interact. energy: 0.490 local terms energy: -130.047628 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -22.169 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -39.375 Dist. restrs. and SS energy: 4.424 (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: 3 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -460.196243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.196243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.516138 (E_RNA) where: Base-Base interactions energy: -341.099 where: short stacking energy: -121.722 Base-Backbone interact. energy: 0.882 local terms energy: -125.299661 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -34.633 Dist. restrs. and SS energy: 5.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -604.363038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.363038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.624284 (E_RNA) where: Base-Base interactions energy: -428.598 where: short stacking energy: -160.197 Base-Backbone interact. energy: -0.000 local terms energy: -176.026149 where: bonds (distance) C4'-P energy: -32.538 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -35.340 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -51.545 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: 6 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -588.896598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.896598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.067408 (E_RNA) where: Base-Base interactions energy: -433.761 where: short stacking energy: -165.510 Base-Backbone interact. energy: -0.010 local terms energy: -155.296321 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -591.519752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.519752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.951462 (E_RNA) where: Base-Base interactions energy: -432.445 where: short stacking energy: -167.429 Base-Backbone interact. energy: -0.001 local terms energy: -159.505465 where: bonds (distance) C4'-P energy: -29.916 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -48.187 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: 288 Temperature: 1.050000 Total energy: -588.204255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.204255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.422306 (E_RNA) where: Base-Base interactions energy: -432.459 where: short stacking energy: -165.294 Base-Backbone interact. energy: -0.012 local terms energy: -155.951688 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -32.475 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -51.604 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -574.385671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.385671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.870674 (E_RNA) where: Base-Base interactions energy: -420.342 where: short stacking energy: -163.308 Base-Backbone interact. energy: -0.012 local terms energy: -154.517002 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -564.513301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.513301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.896023 (E_RNA) where: Base-Base interactions energy: -411.700 where: short stacking energy: -154.397 Base-Backbone interact. energy: -0.007 local terms energy: -153.188479 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -50.580 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: 4 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -566.011507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.011507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.159192 (E_RNA) where: Base-Base interactions energy: -423.932 where: short stacking energy: -160.816 Base-Backbone interact. energy: -0.043 local terms energy: -142.184525 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -48.565 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: 8, replica: 1 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -511.267269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.267269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.911398 (E_RNA) where: Base-Base interactions energy: -379.401 where: short stacking energy: -130.502 Base-Backbone interact. energy: 1.404 local terms energy: -134.737827 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -38.004 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -496.397320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.397320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.043245 (E_RNA) where: Base-Base interactions energy: -364.146 where: short stacking energy: -134.384 Base-Backbone interact. energy: 0.208 local terms energy: -136.105270 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -37.816 Dist. restrs. and SS energy: 3.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -456.420622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.420622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.545069 (E_RNA) where: Base-Base interactions energy: -343.893 where: short stacking energy: -121.137 Base-Backbone interact. energy: -0.048 local terms energy: -116.604060 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -34.557 Dist. restrs. and SS energy: 4.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -597.210386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.210386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.385768 (E_RNA) where: Base-Base interactions energy: -438.343 where: short stacking energy: -168.303 Base-Backbone interact. energy: -0.001 local terms energy: -159.042228 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -31.874 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -47.729 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: 2 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -598.066192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.066192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.417902 (E_RNA) where: Base-Base interactions energy: -433.466 where: short stacking energy: -166.414 Base-Backbone interact. energy: -0.366 local terms energy: -164.585473 where: bonds (distance) C4'-P energy: -31.216 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -36.487 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -49.156 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: 6 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -590.309641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.309641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.559570 (E_RNA) where: Base-Base interactions energy: -430.376 where: short stacking energy: -162.641 Base-Backbone interact. energy: -0.008 local terms energy: -160.282608 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -51.340 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -585.523003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.523003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.710907 (E_RNA) where: Base-Base interactions energy: -434.307 where: short stacking energy: -164.087 Base-Backbone interact. energy: -0.010 local terms energy: -151.393347 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -51.326 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: 5 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -574.947502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.947502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.136810 (E_RNA) where: Base-Base interactions energy: -423.830 where: short stacking energy: -167.883 Base-Backbone interact. energy: -0.334 local terms energy: -151.043529 where: bonds (distance) C4'-P energy: -31.637 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -46.743 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -575.367421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.367421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.493625 (E_RNA) where: Base-Base interactions energy: -424.944 where: short stacking energy: -164.764 Base-Backbone interact. energy: -0.001 local terms energy: -150.548771 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -46.933 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: 7, replica: 8 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -558.562396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.562396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.406295 (E_RNA) where: Base-Base interactions energy: -418.838 where: short stacking energy: -160.399 Base-Backbone interact. energy: -0.002 local terms energy: -140.566978 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -48.930 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: 7 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -494.575822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.575822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.195363 (E_RNA) where: Base-Base interactions energy: -379.783 where: short stacking energy: -145.034 Base-Backbone interact. energy: 0.146 local terms energy: -117.559032 where: bonds (distance) C4'-P energy: -14.737 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -38.795 Dist. restrs. and SS energy: 2.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -505.438490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.438490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.394860 (E_RNA) where: Base-Base interactions energy: -383.658 where: short stacking energy: -142.797 Base-Backbone interact. energy: -0.536 local terms energy: -122.492983 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -37.340 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -480.604974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.604974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.608286 (E_RNA) where: Base-Base interactions energy: -366.099 where: short stacking energy: -131.756 Base-Backbone interact. energy: -0.911 local terms energy: -116.598543 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -36.844 Dist. restrs. and SS energy: 3.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -606.892417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.892417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.006722 (E_RNA) where: Base-Base interactions energy: -438.915 where: short stacking energy: -167.200 Base-Backbone interact. energy: -0.002 local terms energy: -168.090150 where: bonds (distance) C4'-P energy: -32.010 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -48.864 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: 2 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -606.327330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.327330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.475161 (E_RNA) where: Base-Base interactions energy: -443.295 where: short stacking energy: -169.273 Base-Backbone interact. energy: -0.002 local terms energy: -163.178746 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -28.536 tors. eta vs tors. theta energy: -48.484 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: 3, replica: 9 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -592.931908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.931908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.266200 (E_RNA) where: Base-Base interactions energy: -426.863 where: short stacking energy: -162.286 Base-Backbone interact. energy: -0.008 local terms energy: -166.395045 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -46.854 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -596.463168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.463168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.682190 (E_RNA) where: Base-Base interactions energy: -434.428 where: short stacking energy: -169.096 Base-Backbone interact. energy: -0.002 local terms energy: -163.451349 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.199 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -575.929712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.929712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.466943 (E_RNA) where: Base-Base interactions energy: -433.011 where: short stacking energy: -168.288 Base-Backbone interact. energy: -0.594 local terms energy: -142.862018 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -581.035548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.035548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.185414 (E_RNA) where: Base-Base interactions energy: -427.904 where: short stacking energy: -165.199 Base-Backbone interact. energy: -0.294 local terms energy: -152.987339 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -554.271979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.271979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.123136 (E_RNA) where: Base-Base interactions energy: -409.092 where: short stacking energy: -156.124 Base-Backbone interact. energy: -0.002 local terms energy: -146.320281 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -47.540 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -507.548418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.548418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.185779 (E_RNA) where: Base-Base interactions energy: -374.560 where: short stacking energy: -140.927 Base-Backbone interact. energy: 0.435 local terms energy: -135.061302 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -24.645 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -39.443 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -496.313950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.313950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.545689 (E_RNA) where: Base-Base interactions energy: -374.819 where: short stacking energy: -141.002 Base-Backbone interact. energy: -0.693 local terms energy: -127.034020 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -41.750 Dist. restrs. and SS energy: 6.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -493.307155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.307155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.036188 (E_RNA) where: Base-Base interactions energy: -367.904 where: short stacking energy: -137.040 Base-Backbone interact. energy: 0.934 local terms energy: -129.065964 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -39.809 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: 10 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -600.050775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.050775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.194787 (E_RNA) where: Base-Base interactions energy: -439.214 where: short stacking energy: -169.909 Base-Backbone interact. energy: -0.001 local terms energy: -160.980101 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -601.503528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.503528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.872986 (E_RNA) where: Base-Base interactions energy: -431.723 where: short stacking energy: -162.070 Base-Backbone interact. energy: -0.006 local terms energy: -170.143785 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -594.665764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.665764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.844635 (E_RNA) where: Base-Base interactions energy: -426.467 where: short stacking energy: -162.247 Base-Backbone interact. energy: -0.001 local terms energy: -168.377392 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -52.245 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -581.660104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.660104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.974631 (E_RNA) where: Base-Base interactions energy: -429.145 where: short stacking energy: -162.402 Base-Backbone interact. energy: -0.106 local terms energy: -152.723464 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -47.595 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: 291 Temperature: 1.100000 Total energy: -572.565275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.565275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.241583 (E_RNA) where: Base-Base interactions energy: -421.513 where: short stacking energy: -166.024 Base-Backbone interact. energy: -0.011 local terms energy: -151.718073 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -570.015968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.015968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.249750 (E_RNA) where: Base-Base interactions energy: -425.763 where: short stacking energy: -163.316 Base-Backbone interact. energy: -0.002 local terms energy: -144.484846 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -568.716187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.716187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.886892 (E_RNA) where: Base-Base interactions energy: -424.046 where: short stacking energy: -162.071 Base-Backbone interact. energy: -0.001 local terms energy: -144.839693 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -48.233 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: 3 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -520.089043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.089043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.186535 (E_RNA) where: Base-Base interactions energy: -390.395 where: short stacking energy: -142.799 Base-Backbone interact. energy: 3.796 local terms energy: -139.587957 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -42.746 Dist. restrs. and SS energy: 6.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -508.929157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.929157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.358693 (E_RNA) where: Base-Base interactions energy: -378.335 where: short stacking energy: -141.713 Base-Backbone interact. energy: 3.203 local terms energy: -135.226612 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -43.149 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -492.633438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.633438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.867116 (E_RNA) where: Base-Base interactions energy: -361.984 where: short stacking energy: -138.014 Base-Backbone interact. energy: 0.385 local terms energy: -133.268454 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -41.987 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: 1, replica: 10 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -606.831761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.831761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.966377 (E_RNA) where: Base-Base interactions energy: -440.419 where: short stacking energy: -170.838 Base-Backbone interact. energy: -0.001 local terms energy: -166.545807 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -35.092 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -50.382 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: 2 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -602.284428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.284428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.533868 (E_RNA) where: Base-Base interactions energy: -435.839 where: short stacking energy: -166.626 Base-Backbone interact. energy: -0.005 local terms energy: -166.689987 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -32.330 flat angles C4'-P-C4' energy: -35.654 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -50.855 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: 9 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -592.423751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.423751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.816819 (E_RNA) where: Base-Base interactions energy: -433.486 where: short stacking energy: -170.631 Base-Backbone interact. energy: -0.001 local terms energy: -159.329346 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -51.184 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -569.278722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.278722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.788444 (E_RNA) where: Base-Base interactions energy: -421.839 where: short stacking energy: -157.520 Base-Backbone interact. energy: -0.021 local terms energy: -147.928703 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -48.519 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -575.302621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.302621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.734387 (E_RNA) where: Base-Base interactions energy: -428.078 where: short stacking energy: -168.187 Base-Backbone interact. energy: -0.003 local terms energy: -147.961970 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -50.776 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -567.751000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.751000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.899674 (E_RNA) where: Base-Base interactions energy: -411.627 where: short stacking energy: -157.173 Base-Backbone interact. energy: -0.005 local terms energy: -156.267734 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -50.084 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: 7, replica: 5 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -550.468088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.468088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.901249 (E_RNA) where: Base-Base interactions energy: -412.901 where: short stacking energy: -157.820 Base-Backbone interact. energy: -0.002 local terms energy: -137.997571 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -48.061 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -510.924957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.924957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.422614 (E_RNA) where: Base-Base interactions energy: -381.524 where: short stacking energy: -144.476 Base-Backbone interact. energy: -0.081 local terms energy: -131.817300 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -16.877 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -38.490 Dist. restrs. and SS energy: 2.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -504.384711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.384711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.864748 (E_RNA) where: Base-Base interactions energy: -378.897 where: short stacking energy: -141.254 Base-Backbone interact. energy: 0.726 local terms energy: -128.693281 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -35.057 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -495.285688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.285688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.304777 (E_RNA) where: Base-Base interactions energy: -361.446 where: short stacking energy: -135.133 Base-Backbone interact. energy: -0.516 local terms energy: -136.343199 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -38.488 Dist. restrs. and SS energy: 3.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -607.782623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.782623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.017590 (E_RNA) where: Base-Base interactions energy: -445.533 where: short stacking energy: -169.473 Base-Backbone interact. energy: -0.001 local terms energy: -162.483983 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -32.979 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -607.641665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.641665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.961639 (E_RNA) where: Base-Base interactions energy: -439.258 where: short stacking energy: -169.288 Base-Backbone interact. energy: -0.278 local terms energy: -168.425304 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -34.671 flat angles P-C4'-P energy: -29.282 tors. eta vs tors. theta energy: -50.549 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: 293 Temperature: 1.000000 Total energy: -592.468493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.468493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.559499 (E_RNA) where: Base-Base interactions energy: -435.717 where: short stacking energy: -164.205 Base-Backbone interact. energy: -0.001 local terms energy: -156.841291 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -49.648 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -592.057375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.057375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.360637 (E_RNA) where: Base-Base interactions energy: -435.392 where: short stacking energy: -168.308 Base-Backbone interact. energy: -0.003 local terms energy: -156.965195 where: bonds (distance) C4'-P energy: -30.481 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -50.340 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: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -562.867108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.867108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.430773 (E_RNA) where: Base-Base interactions energy: -415.173 where: short stacking energy: -157.142 Base-Backbone interact. energy: -0.008 local terms energy: -148.250241 where: bonds (distance) C4'-P energy: -29.980 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -50.824 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: 5 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -565.733125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.733125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.917452 (E_RNA) where: Base-Base interactions energy: -420.745 where: short stacking energy: -163.150 Base-Backbone interact. energy: -0.322 local terms energy: -144.850611 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -49.448 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: 7, replica: 4 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -554.695700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.695700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.212774 (E_RNA) where: Base-Base interactions energy: -409.390 where: short stacking energy: -149.631 Base-Backbone interact. energy: 0.274 local terms energy: -146.097028 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -48.184 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: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -514.978006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.978006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.629583 (E_RNA) where: Base-Base interactions energy: -387.207 where: short stacking energy: -143.579 Base-Backbone interact. energy: -0.323 local terms energy: -130.332529 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -36.129 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.232 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -503.767880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.767880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.623693 (E_RNA) where: Base-Base interactions energy: -370.397 where: short stacking energy: -132.566 Base-Backbone interact. energy: 1.015 local terms energy: -135.240784 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -41.788 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -502.619805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.619805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.376554 (E_RNA) where: Base-Base interactions energy: -381.427 where: short stacking energy: -144.048 Base-Backbone interact. energy: 0.137 local terms energy: -125.086169 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -13.147 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -38.027 Dist. restrs. and SS energy: 3.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -605.663592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.663592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.983738 (E_RNA) where: Base-Base interactions energy: -439.511 where: short stacking energy: -170.195 Base-Backbone interact. energy: -0.001 local terms energy: -166.512334 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -35.960 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -600.933708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.933708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.554258 (E_RNA) where: Base-Base interactions energy: -438.416 where: short stacking energy: -168.750 Base-Backbone interact. energy: -0.001 local terms energy: -163.136707 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -28.440 tors. eta vs tors. theta energy: -49.899 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: 3, replica: 6 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -583.468980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.468980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.926846 (E_RNA) where: Base-Base interactions energy: -426.573 where: short stacking energy: -162.785 Base-Backbone interact. energy: -0.043 local terms energy: -157.311114 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -50.297 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: 294 Temperature: 1.050000 Total energy: -589.606234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.606234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.150408 (E_RNA) where: Base-Base interactions energy: -433.118 where: short stacking energy: -164.965 Base-Backbone interact. energy: -0.001 local terms energy: -157.031135 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -49.712 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: 5, replica: 8 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -575.517022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.517022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.787641 (E_RNA) where: Base-Base interactions energy: -419.306 where: short stacking energy: -159.441 Base-Backbone interact. energy: -0.212 local terms energy: -156.270045 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -49.399 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: 5 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -571.687494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.687494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.909269 (E_RNA) where: Base-Base interactions energy: -425.617 where: short stacking energy: -163.355 Base-Backbone interact. energy: -0.001 local terms energy: -146.291490 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -47.590 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -559.980493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.980493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.278789 (E_RNA) where: Base-Base interactions energy: -409.196 where: short stacking energy: -154.628 Base-Backbone interact. energy: -0.003 local terms energy: -151.079526 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -48.152 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: 1 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -521.913966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.913966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.765244 (E_RNA) where: Base-Base interactions energy: -396.857 where: short stacking energy: -150.245 Base-Backbone interact. energy: 1.331 local terms energy: -127.239532 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -15.834 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -39.085 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: 9, replica: 7 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -517.925715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.925715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.916405 (E_RNA) where: Base-Base interactions energy: -380.991 where: short stacking energy: -148.727 Base-Backbone interact. energy: 1.093 local terms energy: -140.018175 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -41.171 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -517.970677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.970677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.873520 (E_RNA) where: Base-Base interactions energy: -393.465 where: short stacking energy: -143.899 Base-Backbone interact. energy: 0.891 local terms energy: -132.299264 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -38.968 Dist. restrs. and SS energy: 6.903 (S_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: 295 Temperature: 0.900000 Total energy: -604.982075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.982075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.271381 (E_RNA) where: Base-Base interactions energy: -440.633 where: short stacking energy: -166.322 Base-Backbone interact. energy: -0.470 local terms energy: -164.168609 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -35.034 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -607.062479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.062479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.752278 (E_RNA) where: Base-Base interactions energy: -437.409 where: short stacking energy: -169.919 Base-Backbone interact. energy: -0.000 local terms energy: -170.342432 where: bonds (distance) C4'-P energy: -31.063 bonds (distance) P-C4' energy: -32.376 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -51.874 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -588.743668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.743668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.325958 (E_RNA) where: Base-Base interactions energy: -425.375 where: short stacking energy: -166.151 Base-Backbone interact. energy: -0.001 local terms energy: -163.950504 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -587.855696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.855696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.984032 (E_RNA) where: Base-Base interactions energy: -433.889 where: short stacking energy: -166.395 Base-Backbone interact. energy: -0.244 local terms energy: -153.851540 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -585.587587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.587587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.660661 (E_RNA) where: Base-Base interactions energy: -426.735 where: short stacking energy: -161.045 Base-Backbone interact. energy: -0.002 local terms energy: -158.922936 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -32.928 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -46.421 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: 6, replica: 5 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -561.512958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.512958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.861886 (E_RNA) where: Base-Base interactions energy: -418.378 where: short stacking energy: -161.275 Base-Backbone interact. energy: -0.239 local terms energy: -144.346723 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -45.275 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.102 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -553.668080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.668080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.922389 (E_RNA) where: Base-Base interactions energy: -409.112 where: short stacking energy: -155.468 Base-Backbone interact. energy: -0.002 local terms energy: -144.807768 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -48.772 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: 8, replica: 7 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -520.595351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.595351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.533500 (E_RNA) where: Base-Base interactions energy: -387.991 where: short stacking energy: -149.349 Base-Backbone interact. energy: 2.402 local terms energy: -135.944228 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -39.356 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -511.868962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.868962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.095401 (E_RNA) where: Base-Base interactions energy: -384.819 where: short stacking energy: -144.926 Base-Backbone interact. energy: 1.750 local terms energy: -130.027167 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -39.441 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -486.186627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.186627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.743018 (E_RNA) where: Base-Base interactions energy: -362.516 where: short stacking energy: -129.375 Base-Backbone interact. energy: 0.074 local terms energy: -126.301652 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -38.178 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -604.250200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.250200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.457098 (E_RNA) where: Base-Base interactions energy: -439.837 where: short stacking energy: -165.887 Base-Backbone interact. energy: -0.025 local terms energy: -164.595554 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -600.541063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.541063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.659017 (E_RNA) where: Base-Base interactions energy: -434.509 where: short stacking energy: -167.011 Base-Backbone interact. energy: -0.123 local terms energy: -166.027510 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -51.225 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: 3, replica: 2 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -592.244973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.244973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.507916 (E_RNA) where: Base-Base interactions energy: -433.258 where: short stacking energy: -164.563 Base-Backbone interact. energy: -0.002 local terms energy: -159.248209 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -585.510297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.510297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.665246 (E_RNA) where: Base-Base interactions energy: -427.146 where: short stacking energy: -162.614 Base-Backbone interact. energy: -0.057 local terms energy: -158.462480 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -50.664 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: 5, replica: 8 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -582.481630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.481630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.723687 (E_RNA) where: Base-Base interactions energy: -427.989 where: short stacking energy: -163.622 Base-Backbone interact. energy: -0.004 local terms energy: -154.730182 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -51.440 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -577.068277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.068277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.440809 (E_RNA) where: Base-Base interactions energy: -426.365 where: short stacking energy: -164.055 Base-Backbone interact. energy: -0.003 local terms energy: -151.072298 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -552.896430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.896430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.335814 (E_RNA) where: Base-Base interactions energy: -410.915 where: short stacking energy: -150.751 Base-Backbone interact. energy: -0.001 local terms energy: -142.419262 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -47.325 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: 7 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -517.279443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.279443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.711400 (E_RNA) where: Base-Base interactions energy: -374.167 where: short stacking energy: -142.134 Base-Backbone interact. energy: -0.362 local terms energy: -146.182889 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -43.223 Dist. restrs. and SS energy: 3.432 (S_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: 296 Temperature: 1.300000 Total energy: -521.322217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.322217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.357340 (E_RNA) where: Base-Base interactions energy: -399.613 where: short stacking energy: -155.097 Base-Backbone interact. energy: -1.291 local terms energy: -121.452620 where: bonds (distance) C4'-P energy: -9.298 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -41.610 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -503.156078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.156078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.710210 (E_RNA) where: Base-Base interactions energy: -382.532 where: short stacking energy: -142.165 Base-Backbone interact. energy: 0.747 local terms energy: -123.925850 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -38.352 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: 1, replica: 6 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -605.264518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.264518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.502592 (E_RNA) where: Base-Base interactions energy: -439.439 where: short stacking energy: -164.769 Base-Backbone interact. energy: -0.575 local terms energy: -165.488824 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -49.237 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: 10 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -606.798075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.798075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.918206 (E_RNA) where: Base-Base interactions energy: -440.658 where: short stacking energy: -166.956 Base-Backbone interact. energy: -0.003 local terms energy: -166.309333 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -597.605536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.605536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.959492 (E_RNA) where: Base-Base interactions energy: -434.752 where: short stacking energy: -168.469 Base-Backbone interact. energy: -0.002 local terms energy: -163.205811 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -35.284 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -50.979 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -574.193624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.193624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.705293 (E_RNA) where: Base-Base interactions energy: -428.296 where: short stacking energy: -166.183 Base-Backbone interact. energy: -0.060 local terms energy: -146.899598 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -578.535984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.535984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.927397 (E_RNA) where: Base-Base interactions energy: -434.516 where: short stacking energy: -173.401 Base-Backbone interact. energy: -0.211 local terms energy: -144.200054 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -48.475 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: 5 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -566.566776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.566776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.045485 (E_RNA) where: Base-Base interactions energy: -416.962 where: short stacking energy: -158.151 Base-Backbone interact. energy: -0.006 local terms energy: -150.077272 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -47.075 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -558.473449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.473449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.688544 (E_RNA) where: Base-Base interactions energy: -421.379 where: short stacking energy: -163.130 Base-Backbone interact. energy: -0.037 local terms energy: -137.272325 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -47.625 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: 8, replica: 3 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -531.715003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.715003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.721108 (E_RNA) where: Base-Base interactions energy: -400.943 where: short stacking energy: -150.668 Base-Backbone interact. energy: 0.646 local terms energy: -132.423913 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -39.631 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -511.688862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.688862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.219781 (E_RNA) where: Base-Base interactions energy: -379.040 where: short stacking energy: -137.866 Base-Backbone interact. energy: 0.322 local terms energy: -133.501928 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -20.271 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -40.468 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: 10, replica: 1 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -478.035780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.035780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.700863 (E_RNA) where: Base-Base interactions energy: -356.723 where: short stacking energy: -137.641 Base-Backbone interact. energy: -0.577 local terms energy: -124.400098 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -10.470 tors. eta vs tors. theta energy: -34.492 Dist. restrs. and SS energy: 3.665 (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: 6 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -609.115585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.115585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.848740 (E_RNA) where: Base-Base interactions energy: -443.066 where: short stacking energy: -174.016 Base-Backbone interact. energy: -0.000 local terms energy: -167.196859 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -33.867 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -51.771 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -597.470438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.470438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.696169 (E_RNA) where: Base-Base interactions energy: -428.096 where: short stacking energy: -165.401 Base-Backbone interact. energy: -0.001 local terms energy: -169.599199 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -35.741 flat angles P-C4'-P energy: -28.130 tors. eta vs tors. theta energy: -51.336 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: 298 Temperature: 1.000000 Total energy: -600.412691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.412691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.562542 (E_RNA) where: Base-Base interactions energy: -435.133 where: short stacking energy: -167.196 Base-Backbone interact. energy: -0.001 local terms energy: -165.428764 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -50.044 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: 8 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -581.588031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.588031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.012427 (E_RNA) where: Base-Base interactions energy: -429.172 where: short stacking energy: -161.524 Base-Backbone interact. energy: -0.128 local terms energy: -153.083825 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -50.573 Dist. restrs. and SS energy: 0.424 (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: 5 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -560.937881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.937881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.216333 (E_RNA) where: Base-Base interactions energy: -416.535 where: short stacking energy: -160.468 Base-Backbone interact. energy: -0.007 local terms energy: -144.674333 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -46.791 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: 6, replica: 9 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -584.578171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.578171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.893492 (E_RNA) where: Base-Base interactions energy: -421.475 where: short stacking energy: -163.292 Base-Backbone interact. energy: -0.002 local terms energy: -163.416630 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -49.405 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: 7, replica: 3 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -543.155254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.155254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.200990 (E_RNA) where: Base-Base interactions energy: -402.338 where: short stacking energy: -152.651 Base-Backbone interact. energy: 0.512 local terms energy: -142.374915 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -41.644 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -551.441503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.441503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.891726 (E_RNA) where: Base-Base interactions energy: -407.679 where: short stacking energy: -153.361 Base-Backbone interact. energy: -0.002 local terms energy: -144.210894 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -46.988 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -519.300636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.300636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.864522 (E_RNA) where: Base-Base interactions energy: -398.201 where: short stacking energy: -147.739 Base-Backbone interact. energy: 4.327 local terms energy: -125.990530 where: bonds (distance) C4'-P energy: -30.763 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -21.319 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -37.468 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -499.531905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.531905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.293438 (E_RNA) where: Base-Base interactions energy: -382.912 where: short stacking energy: -126.960 Base-Backbone interact. energy: -0.099 local terms energy: -117.282124 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: -38.785 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: 1, replica: 6 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -608.411013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.411013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.638097 (E_RNA) where: Base-Base interactions energy: -441.456 where: short stacking energy: -167.830 Base-Backbone interact. energy: -0.043 local terms energy: -167.139163 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -601.920367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.920367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.036876 (E_RNA) where: Base-Base interactions energy: -438.839 where: short stacking energy: -167.167 Base-Backbone interact. energy: -0.239 local terms energy: -162.958998 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -27.199 tors. eta vs tors. theta energy: -50.186 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -598.217398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.217398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.581140 (E_RNA) where: Base-Base interactions energy: -435.190 where: short stacking energy: -167.274 Base-Backbone interact. energy: -0.002 local terms energy: -163.390091 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -50.896 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: 4, replica: 5 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -573.474748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.474748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.249358 (E_RNA) where: Base-Base interactions energy: -421.168 where: short stacking energy: -166.604 Base-Backbone interact. energy: -0.001 local terms energy: -153.080946 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -45.144 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -576.758695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.758695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.184301 (E_RNA) where: Base-Base interactions energy: -431.882 where: short stacking energy: -165.343 Base-Backbone interact. energy: -0.007 local terms energy: -145.578524 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -571.766650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.766650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.298150 (E_RNA) where: Base-Base interactions energy: -418.689 where: short stacking energy: -158.474 Base-Backbone interact. energy: -0.129 local terms energy: -153.480269 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -50.189 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: 7, replica: 3 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -535.650879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.650879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.067879 (E_RNA) where: Base-Base interactions energy: -401.467 where: short stacking energy: -150.254 Base-Backbone interact. energy: 2.012 local terms energy: -136.612347 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -41.088 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: 8, replica: 4 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -552.173493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.173493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.700683 (E_RNA) where: Base-Base interactions energy: -410.211 where: short stacking energy: -155.329 Base-Backbone interact. energy: -0.285 local terms energy: -142.205615 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -23.363 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -48.094 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: 9, replica: 7 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -521.165704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.165704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.599406 (E_RNA) where: Base-Base interactions energy: -397.851 where: short stacking energy: -143.705 Base-Backbone interact. energy: -0.428 local terms energy: -123.770319 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -38.388 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -482.918827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.918827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.569205 (E_RNA) where: Base-Base interactions energy: -345.971 where: short stacking energy: -127.158 Base-Backbone interact. energy: -0.629 local terms energy: -137.969752 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -41.264 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -612.638748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.638748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.800851 (E_RNA) where: Base-Base interactions energy: -442.902 where: short stacking energy: -171.743 Base-Backbone interact. energy: -0.000 local terms energy: -169.898325 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -52.719 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: 6 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -597.942403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.942403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.105477 (E_RNA) where: Base-Base interactions energy: -434.662 where: short stacking energy: -166.664 Base-Backbone interact. energy: -0.294 local terms energy: -163.149470 where: bonds (distance) C4'-P energy: -31.364 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -47.894 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: 5 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -588.738289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.738289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.086681 (E_RNA) where: Base-Base interactions energy: -426.151 where: short stacking energy: -163.389 Base-Backbone interact. energy: -0.001 local terms energy: -162.935445 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -594.860273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.860273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.024268 (E_RNA) where: Base-Base interactions energy: -434.368 where: short stacking energy: -164.598 Base-Backbone interact. energy: -0.632 local terms energy: -160.024729 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -581.294739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.294739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.798897 (E_RNA) where: Base-Base interactions energy: -429.135 where: short stacking energy: -171.648 Base-Backbone interact. energy: -0.012 local terms energy: -152.651553 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -575.313558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.313558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.689156 (E_RNA) where: Base-Base interactions energy: -418.590 where: short stacking energy: -164.452 Base-Backbone interact. energy: -0.003 local terms energy: -157.095417 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -51.486 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -563.250575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.250575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.381309 (E_RNA) where: Base-Base interactions energy: -411.185 where: short stacking energy: -156.061 Base-Backbone interact. energy: -0.005 local terms energy: -152.191047 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -47.413 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -522.811292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.811292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.937928 (E_RNA) where: Base-Base interactions energy: -394.556 where: short stacking energy: -147.701 Base-Backbone interact. energy: -0.056 local terms energy: -129.325954 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -40.473 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -504.707979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.707979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.389785 (E_RNA) where: Base-Base interactions energy: -381.568 where: short stacking energy: -144.423 Base-Backbone interact. energy: 2.870 local terms energy: -129.691453 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -36.192 Dist. restrs. and SS energy: 3.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -501.828644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.828644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.290524 (E_RNA) where: Base-Base interactions energy: -383.587 where: short stacking energy: -145.986 Base-Backbone interact. energy: -0.489 local terms energy: -124.214514 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: -37.668 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: 10 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -602.668698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.668698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.869837 (E_RNA) where: Base-Base interactions energy: -437.541 where: short stacking energy: -168.213 Base-Backbone interact. energy: -0.003 local terms energy: -165.326168 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -50.709 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: 5 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -599.399371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.399371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.556964 (E_RNA) where: Base-Base interactions energy: -431.295 where: short stacking energy: -168.650 Base-Backbone interact. energy: -0.001 local terms energy: -168.260797 where: bonds (distance) C4'-P energy: -28.667 bonds (distance) P-C4' energy: -36.590 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -586.827743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.827743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.054734 (E_RNA) where: Base-Base interactions energy: -426.584 where: short stacking energy: -163.307 Base-Backbone interact. energy: -0.001 local terms energy: -163.529007 where: bonds (distance) C4'-P energy: -32.043 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -50.714 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.059 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -595.220601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.220601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.752942 (E_RNA) where: Base-Base interactions energy: -434.208 where: short stacking energy: -165.598 Base-Backbone interact. energy: -0.001 local terms energy: -161.544166 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -32.381 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -51.730 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -575.362354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.362354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.608499 (E_RNA) where: Base-Base interactions energy: -420.251 where: short stacking energy: -161.339 Base-Backbone interact. energy: -0.288 local terms energy: -155.069428 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -48.519 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: 301 Temperature: 1.150000 Total energy: -569.393594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.393594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.758880 (E_RNA) where: Base-Base interactions energy: -417.985 where: short stacking energy: -165.656 Base-Backbone interact. energy: -0.042 local terms energy: -151.732086 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -48.478 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: 8 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -561.845609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.845609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.276091 (E_RNA) where: Base-Base interactions energy: -420.969 where: short stacking energy: -160.648 Base-Backbone interact. energy: -0.002 local terms energy: -141.304383 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -45.618 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -511.334389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.334389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.752844 (E_RNA) where: Base-Base interactions energy: -389.757 where: short stacking energy: -140.773 Base-Backbone interact. energy: 1.787 local terms energy: -123.783232 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -37.504 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -518.269471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.269471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.630304 (E_RNA) where: Base-Base interactions energy: -384.815 where: short stacking energy: -147.832 Base-Backbone interact. energy: -0.609 local terms energy: -134.207121 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -40.900 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: 1 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -505.326875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.326875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.858144 (E_RNA) where: Base-Base interactions energy: -368.482 where: short stacking energy: -139.159 Base-Backbone interact. energy: 0.444 local terms energy: -137.820712 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -38.052 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: 1, replica: 10 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -598.776031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.776031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.983207 (E_RNA) where: Base-Base interactions energy: -442.774 where: short stacking energy: -165.718 Base-Backbone interact. energy: -0.001 local terms energy: -156.207813 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -597.276036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.276036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.486103 (E_RNA) where: Base-Base interactions energy: -436.627 where: short stacking energy: -163.684 Base-Backbone interact. energy: -0.001 local terms energy: -160.858200 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -47.403 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -588.734767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.734767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.900289 (E_RNA) where: Base-Base interactions energy: -428.406 where: short stacking energy: -163.469 Base-Backbone interact. energy: -0.002 local terms energy: -160.492294 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -48.753 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: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -578.958380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.958380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.794374 (E_RNA) where: Base-Base interactions energy: -425.499 where: short stacking energy: -163.875 Base-Backbone interact. energy: 0.668 local terms energy: -154.962877 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -50.136 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: 4 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -579.302108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.302108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.729179 (E_RNA) where: Base-Base interactions energy: -418.260 where: short stacking energy: -158.462 Base-Backbone interact. energy: -0.004 local terms energy: -161.464582 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -35.590 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -574.257180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.257180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.391532 (E_RNA) where: Base-Base interactions energy: -428.338 where: short stacking energy: -163.155 Base-Backbone interact. energy: -0.004 local terms energy: -146.589265 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -47.438 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -562.671306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.671306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.912208 (E_RNA) where: Base-Base interactions energy: -410.634 where: short stacking energy: -157.051 Base-Backbone interact. energy: -0.004 local terms energy: -152.274748 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -49.378 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: 3 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -514.195871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.195871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.980422 (E_RNA) where: Base-Base interactions energy: -374.029 where: short stacking energy: -135.752 Base-Backbone interact. energy: 0.911 local terms energy: -141.862309 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -37.176 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -493.384670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.384670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.793548 (E_RNA) where: Base-Base interactions energy: -373.082 where: short stacking energy: -137.830 Base-Backbone interact. energy: -0.322 local terms energy: -122.388921 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -36.570 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -512.865571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.865571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.838343 (E_RNA) where: Base-Base interactions energy: -384.434 where: short stacking energy: -143.777 Base-Backbone interact. energy: -0.903 local terms energy: -128.501591 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -36.898 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: 1, replica: 10 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -610.823871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.823871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.838260 (E_RNA) where: Base-Base interactions energy: -444.194 where: short stacking energy: -170.909 Base-Backbone interact. energy: -0.003 local terms energy: -166.641244 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -50.370 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: 2, replica: 5 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -596.091202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.091202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.402847 (E_RNA) where: Base-Base interactions energy: -436.286 where: short stacking energy: -165.543 Base-Backbone interact. energy: -0.007 local terms energy: -160.109783 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -584.191726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.191726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.283920 (E_RNA) where: Base-Base interactions energy: -433.546 where: short stacking energy: -166.036 Base-Backbone interact. energy: -0.002 local terms energy: -150.736068 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -587.997488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.997488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.505085 (E_RNA) where: Base-Base interactions energy: -432.833 where: short stacking energy: -167.777 Base-Backbone interact. energy: -0.157 local terms energy: -155.515190 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -583.180908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.180908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.354566 (E_RNA) where: Base-Base interactions energy: -430.343 where: short stacking energy: -168.249 Base-Backbone interact. energy: -0.041 local terms energy: -152.970761 where: bonds (distance) C4'-P energy: -15.391 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -571.812467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.812467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.910168 (E_RNA) where: Base-Base interactions energy: -432.058 where: short stacking energy: -163.500 Base-Backbone interact. energy: -0.002 local terms energy: -140.088607 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -48.068 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -560.666097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.666097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.923887 (E_RNA) where: Base-Base interactions energy: -413.639 where: short stacking energy: -156.293 Base-Backbone interact. energy: -0.123 local terms energy: -147.161698 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -45.660 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: 8, replica: 7 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -511.029238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.029238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.210676 (E_RNA) where: Base-Base interactions energy: -382.628 where: short stacking energy: -147.559 Base-Backbone interact. energy: -0.310 local terms energy: -130.272346 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -20.719 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -39.713 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -508.588670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.588670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.301067 (E_RNA) where: Base-Base interactions energy: -379.565 where: short stacking energy: -141.848 Base-Backbone interact. energy: 1.239 local terms energy: -130.975043 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -40.370 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: 10, replica: 1 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -482.787275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.787275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.998765 (E_RNA) where: Base-Base interactions energy: -362.308 where: short stacking energy: -134.406 Base-Backbone interact. energy: -0.151 local terms energy: -121.669124 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -23.120 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -36.710 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -601.174789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.174789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.254412 (E_RNA) where: Base-Base interactions energy: -440.636 where: short stacking energy: -168.308 Base-Backbone interact. energy: -0.042 local terms energy: -160.575733 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -50.654 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: 10 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -595.435056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.435056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.839825 (E_RNA) where: Base-Base interactions energy: -435.145 where: short stacking energy: -167.930 Base-Backbone interact. energy: -0.001 local terms energy: -160.694100 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -51.768 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -590.397875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.397875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.556168 (E_RNA) where: Base-Base interactions energy: -432.070 where: short stacking energy: -167.255 Base-Backbone interact. energy: -0.001 local terms energy: -158.485107 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -50.629 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -576.743931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.743931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.789422 (E_RNA) where: Base-Base interactions energy: -424.608 where: short stacking energy: -159.951 Base-Backbone interact. energy: -0.001 local terms energy: -152.180507 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -49.935 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -572.508228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.508228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.770753 (E_RNA) where: Base-Base interactions energy: -416.543 where: short stacking energy: -158.167 Base-Backbone interact. energy: -0.004 local terms energy: -156.223463 where: bonds (distance) C4'-P energy: -30.471 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -47.445 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -573.503676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.503676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.269879 (E_RNA) where: Base-Base interactions energy: -422.241 where: short stacking energy: -162.268 Base-Backbone interact. energy: -0.001 local terms energy: -155.747915 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -47.454 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.720 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -560.365850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.365850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.846703 (E_RNA) where: Base-Base interactions energy: -410.063 where: short stacking energy: -160.247 Base-Backbone interact. energy: -0.032 local terms energy: -150.751902 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -511.019650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.019650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.218386 (E_RNA) where: Base-Base interactions energy: -379.112 where: short stacking energy: -142.972 Base-Backbone interact. energy: -0.010 local terms energy: -135.096276 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -22.832 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -38.563 Dist. restrs. and SS energy: 3.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -517.800359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.800359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.637455 (E_RNA) where: Base-Base interactions energy: -380.388 where: short stacking energy: -142.394 Base-Backbone interact. energy: 0.987 local terms energy: -140.236528 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -41.197 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -473.054474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.054474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.298388 (E_RNA) where: Base-Base interactions energy: -370.953 where: short stacking energy: -128.791 Base-Backbone interact. energy: 0.745 local terms energy: -104.089951 where: bonds (distance) C4'-P energy: -14.884 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -19.517 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -32.869 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -600.368185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.368185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.536019 (E_RNA) where: Base-Base interactions energy: -440.298 where: short stacking energy: -172.863 Base-Backbone interact. energy: -0.004 local terms energy: -160.459486 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -592.931589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.931589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.483655 (E_RNA) where: Base-Base interactions energy: -433.870 where: short stacking energy: -174.707 Base-Backbone interact. energy: -0.283 local terms energy: -159.330774 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -52.111 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: 10 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -598.028444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.028444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.246842 (E_RNA) where: Base-Base interactions energy: -433.712 where: short stacking energy: -165.058 Base-Backbone interact. energy: -0.003 local terms energy: -165.333370 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -27.779 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -584.609099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.609099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.350017 (E_RNA) where: Base-Base interactions energy: -426.706 where: short stacking energy: -160.710 Base-Backbone interact. energy: -0.002 local terms energy: -158.641403 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -49.015 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: 305 Temperature: 1.100000 Total energy: -567.409849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.409849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.956949 (E_RNA) where: Base-Base interactions energy: -411.268 where: short stacking energy: -154.349 Base-Backbone interact. energy: -0.001 local terms energy: -157.062119 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -32.907 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -580.836013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.836013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.210918 (E_RNA) where: Base-Base interactions energy: -427.383 where: short stacking energy: -166.128 Base-Backbone interact. energy: -0.000 local terms energy: -153.827092 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -566.082369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.082369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.199612 (E_RNA) where: Base-Base interactions energy: -421.611 where: short stacking energy: -163.905 Base-Backbone interact. energy: -0.453 local terms energy: -144.135105 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -47.040 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: 8, replica: 3 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -532.273896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.273896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.833965 (E_RNA) where: Base-Base interactions energy: -402.833 where: short stacking energy: -152.743 Base-Backbone interact. energy: 1.093 local terms energy: -131.093947 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -42.212 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: 7 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -489.904220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.904220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.816593 (E_RNA) where: Base-Base interactions energy: -371.906 where: short stacking energy: -141.465 Base-Backbone interact. energy: -0.033 local terms energy: -120.877484 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -31.846 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: 1 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -493.727574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.727574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.408966 (E_RNA) where: Base-Base interactions energy: -371.865 where: short stacking energy: -135.420 Base-Backbone interact. energy: 0.437 local terms energy: -122.981193 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -35.217 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -600.816954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.816954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.988375 (E_RNA) where: Base-Base interactions energy: -439.263 where: short stacking energy: -169.339 Base-Backbone interact. energy: -0.281 local terms energy: -161.443757 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -32.173 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -49.915 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: 5 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -603.097562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.097562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.462968 (E_RNA) where: Base-Base interactions energy: -432.724 where: short stacking energy: -165.311 Base-Backbone interact. energy: -0.001 local terms energy: -170.954423 where: bonds (distance) C4'-P energy: -30.302 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -51.182 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -583.870138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.870138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.134356 (E_RNA) where: Base-Base interactions energy: -434.720 where: short stacking energy: -170.098 Base-Backbone interact. energy: -0.012 local terms energy: -149.431490 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -589.209027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.209027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.471969 (E_RNA) where: Base-Base interactions energy: -434.802 where: short stacking energy: -171.198 Base-Backbone interact. energy: -0.006 local terms energy: -154.664144 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -49.737 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: 306 Temperature: 1.100000 Total energy: -582.851654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.851654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.118994 (E_RNA) where: Base-Base interactions energy: -428.889 where: short stacking energy: -162.709 Base-Backbone interact. energy: -0.006 local terms energy: -154.954815 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -51.924 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -567.179424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.179424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.374890 (E_RNA) where: Base-Base interactions energy: -427.369 where: short stacking energy: -168.436 Base-Backbone interact. energy: -0.043 local terms energy: -139.962226 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -49.724 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: 3 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -547.939133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.939133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.408750 (E_RNA) where: Base-Base interactions energy: -409.327 where: short stacking energy: -154.318 Base-Backbone interact. energy: -0.965 local terms energy: -138.116926 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -42.409 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: 2 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -548.649056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.649056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.095496 (E_RNA) where: Base-Base interactions energy: -410.440 where: short stacking energy: -155.955 Base-Backbone interact. energy: -0.004 local terms energy: -138.650867 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -47.693 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: 9, replica: 1 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -509.898754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.898754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.812734 (E_RNA) where: Base-Base interactions energy: -378.782 where: short stacking energy: -136.111 Base-Backbone interact. energy: -0.163 local terms energy: -131.868010 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -39.626 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -497.120535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.120535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.543783 (E_RNA) where: Base-Base interactions energy: -381.581 where: short stacking energy: -143.616 Base-Backbone interact. energy: -0.279 local terms energy: -115.683471 where: bonds (distance) C4'-P energy: -12.756 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -39.280 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -602.899495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.899495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.984862 (E_RNA) where: Base-Base interactions energy: -441.126 where: short stacking energy: -169.172 Base-Backbone interact. energy: -0.002 local terms energy: -161.885323 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -595.054709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.054709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.455110 (E_RNA) where: Base-Base interactions energy: -439.006 where: short stacking energy: -170.111 Base-Backbone interact. energy: -0.000 local terms energy: -156.449120 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -33.978 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -46.229 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -592.966637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.966637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.303222 (E_RNA) where: Base-Base interactions energy: -431.796 where: short stacking energy: -165.193 Base-Backbone interact. energy: -0.000 local terms energy: -161.506383 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -579.727660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.727660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.278805 (E_RNA) where: Base-Base interactions energy: -421.638 where: short stacking energy: -163.230 Base-Backbone interact. energy: -0.001 local terms energy: -158.640472 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -50.923 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -574.193584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.193584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.663711 (E_RNA) where: Base-Base interactions energy: -415.919 where: short stacking energy: -164.814 Base-Backbone interact. energy: -0.009 local terms energy: -158.803751 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -33.171 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -536.990067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.990067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.542127 (E_RNA) where: Base-Base interactions energy: -395.624 where: short stacking energy: -146.797 Base-Backbone interact. energy: -0.174 local terms energy: -141.743673 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -39.520 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: 7, replica: 9 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -569.357373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.357373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.220097 (E_RNA) where: Base-Base interactions energy: -427.960 where: short stacking energy: -166.185 Base-Backbone interact. energy: -0.017 local terms energy: -142.243724 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -549.958470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.958470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.485797 (E_RNA) where: Base-Base interactions energy: -411.086 where: short stacking energy: -159.185 Base-Backbone interact. energy: -0.027 local terms energy: -139.372895 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -44.753 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: 9, replica: 1 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -515.420172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.420172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.313936 (E_RNA) where: Base-Base interactions energy: -372.524 where: short stacking energy: -135.574 Base-Backbone interact. energy: 0.049 local terms energy: -144.909127 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -40.785 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.070 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -486.100253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.100253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.440913 (E_RNA) where: Base-Base interactions energy: -357.255 where: short stacking energy: -138.675 Base-Backbone interact. energy: -0.443 local terms energy: -129.742718 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -39.408 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -605.285471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.285471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.373157 (E_RNA) where: Base-Base interactions energy: -443.345 where: short stacking energy: -171.379 Base-Backbone interact. energy: -0.003 local terms energy: -162.205782 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -50.920 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -604.284612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.284612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.683529 (E_RNA) where: Base-Base interactions energy: -436.340 where: short stacking energy: -166.491 Base-Backbone interact. energy: -0.008 local terms energy: -168.367741 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -32.090 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -52.211 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -587.719818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.719818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.181162 (E_RNA) where: Base-Base interactions energy: -428.748 where: short stacking energy: -169.048 Base-Backbone interact. energy: -0.001 local terms energy: -159.432232 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -50.374 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: 5 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -587.972636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.972636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.286611 (E_RNA) where: Base-Base interactions energy: -427.348 where: short stacking energy: -162.363 Base-Backbone interact. energy: -0.000 local terms energy: -160.938160 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -51.166 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: 3 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -542.339022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.339022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.583082 (E_RNA) where: Base-Base interactions energy: -401.781 where: short stacking energy: -151.817 Base-Backbone interact. energy: 2.210 local terms energy: -143.011963 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -43.160 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: 6, replica: 8 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -570.266294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.266294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.978078 (E_RNA) where: Base-Base interactions energy: -424.784 where: short stacking energy: -163.912 Base-Backbone interact. energy: -0.003 local terms energy: -146.191216 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -50.175 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -563.793394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.793394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.366334 (E_RNA) where: Base-Base interactions energy: -421.445 where: short stacking energy: -164.489 Base-Backbone interact. energy: -0.025 local terms energy: -142.896326 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -48.275 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: 8, replica: 9 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -559.143275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.143275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.176886 (E_RNA) where: Base-Base interactions energy: -410.871 where: short stacking energy: -155.451 Base-Backbone interact. energy: -0.126 local terms energy: -148.179625 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -47.111 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: 9, replica: 1 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -511.856246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.856246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.412460 (E_RNA) where: Base-Base interactions energy: -382.693 where: short stacking energy: -138.602 Base-Backbone interact. energy: -0.030 local terms energy: -129.689719 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -39.804 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -486.766372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.766372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.847038 (E_RNA) where: Base-Base interactions energy: -365.226 where: short stacking energy: -129.566 Base-Backbone interact. energy: 0.846 local terms energy: -123.466960 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -35.282 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -606.502015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.502015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.900811 (E_RNA) where: Base-Base interactions energy: -441.006 where: short stacking energy: -169.850 Base-Backbone interact. energy: -0.004 local terms energy: -166.806139 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -32.432 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -52.673 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -588.373689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.373689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.757203 (E_RNA) where: Base-Base interactions energy: -434.004 where: short stacking energy: -171.654 Base-Backbone interact. energy: -0.002 local terms energy: -154.751176 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -46.805 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: 3, replica: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -587.859476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.859476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.094390 (E_RNA) where: Base-Base interactions energy: -423.857 where: short stacking energy: -158.025 Base-Backbone interact. energy: -0.000 local terms energy: -164.237374 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -46.333 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: 5 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -597.589933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.589933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.723502 (E_RNA) where: Base-Base interactions energy: -432.621 where: short stacking energy: -169.308 Base-Backbone interact. energy: -0.001 local terms energy: -165.430395 where: bonds (distance) C4'-P energy: -31.456 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -52.530 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -541.095852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.095852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.695961 (E_RNA) where: Base-Base interactions energy: -396.164 where: short stacking energy: -147.397 Base-Backbone interact. energy: -0.310 local terms energy: -145.221945 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -40.839 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: 2 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -563.229551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.229551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.427107 (E_RNA) where: Base-Base interactions energy: -418.069 where: short stacking energy: -163.264 Base-Backbone interact. energy: -0.033 local terms energy: -145.324344 where: bonds (distance) C4'-P energy: -29.918 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -570.358563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.358563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.631977 (E_RNA) where: Base-Base interactions energy: -419.310 where: short stacking energy: -160.953 Base-Backbone interact. energy: -0.001 local terms energy: -151.321618 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -49.933 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: 9 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -556.226861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.226861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.542448 (E_RNA) where: Base-Base interactions energy: -413.557 where: short stacking energy: -155.953 Base-Backbone interact. energy: -0.211 local terms energy: -142.773607 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -36.108 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -45.719 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: 1 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -494.974512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.974512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.289169 (E_RNA) where: Base-Base interactions energy: -370.980 where: short stacking energy: -131.579 Base-Backbone interact. energy: -0.052 local terms energy: -126.256845 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -37.783 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -479.948270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.948270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.626693 (E_RNA) where: Base-Base interactions energy: -371.084 where: short stacking energy: -131.199 Base-Backbone interact. energy: 5.662 local terms energy: -116.204482 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -36.173 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -591.665461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.665461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.871733 (E_RNA) where: Base-Base interactions energy: -433.187 where: short stacking energy: -169.139 Base-Backbone interact. energy: -0.003 local terms energy: -158.682709 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -48.469 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: 4 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -598.866484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.866484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.471548 (E_RNA) where: Base-Base interactions energy: -434.540 where: short stacking energy: -167.063 Base-Backbone interact. energy: -0.007 local terms energy: -167.306601 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -35.437 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.382 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -595.264837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.264837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.416929 (E_RNA) where: Base-Base interactions energy: -434.598 where: short stacking energy: -163.852 Base-Backbone interact. energy: -0.006 local terms energy: -160.812377 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -49.008 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -583.699248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.699248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.832450 (E_RNA) where: Base-Base interactions energy: -432.623 where: short stacking energy: -166.692 Base-Backbone interact. energy: -0.286 local terms energy: -151.154566 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -47.856 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -566.038540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.038540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.995268 (E_RNA) where: Base-Base interactions energy: -420.244 where: short stacking energy: -161.135 Base-Backbone interact. energy: -0.042 local terms energy: -146.709640 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -46.292 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -543.360952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.360952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.382986 (E_RNA) where: Base-Base interactions energy: -404.217 where: short stacking energy: -152.971 Base-Backbone interact. energy: -0.396 local terms energy: -139.769644 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -41.940 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -566.586415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.586415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.012438 (E_RNA) where: Base-Base interactions energy: -414.805 where: short stacking energy: -159.120 Base-Backbone interact. energy: 0.106 local terms energy: -152.313526 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -47.677 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: 8, replica: 9 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -547.538237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.538237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.272161 (E_RNA) where: Base-Base interactions energy: -404.740 where: short stacking energy: -153.286 Base-Backbone interact. energy: -0.243 local terms energy: -143.289959 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -45.250 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -485.218930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.218930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.779760 (E_RNA) where: Base-Base interactions energy: -356.832 where: short stacking energy: -132.699 Base-Backbone interact. energy: 1.530 local terms energy: -133.477540 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -34.086 Dist. restrs. and SS energy: 3.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -501.833406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.833406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.227571 (E_RNA) where: Base-Base interactions energy: -366.539 where: short stacking energy: -139.109 Base-Backbone interact. energy: -0.774 local terms energy: -136.915024 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -36.131 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -590.199749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.199749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.270367 (E_RNA) where: Base-Base interactions energy: -435.500 where: short stacking energy: -163.931 Base-Backbone interact. energy: -0.046 local terms energy: -154.724402 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -49.700 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: 5 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -603.850236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.850236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.940208 (E_RNA) where: Base-Base interactions energy: -439.016 where: short stacking energy: -171.315 Base-Backbone interact. energy: -0.003 local terms energy: -164.921239 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -51.146 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: 3, replica: 4 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -592.985701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.985701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.362487 (E_RNA) where: Base-Base interactions energy: -441.139 where: short stacking energy: -163.671 Base-Backbone interact. energy: -0.042 local terms energy: -152.337875 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -48.149 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -589.349356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.349356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.645178 (E_RNA) where: Base-Base interactions energy: -431.741 where: short stacking energy: -167.793 Base-Backbone interact. energy: -0.633 local terms energy: -158.702147 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -52.499 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.432 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -573.683716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.683716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.946931 (E_RNA) where: Base-Base interactions energy: -416.561 where: short stacking energy: -154.626 Base-Backbone interact. energy: -0.060 local terms energy: -157.803149 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -48.124 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -569.498013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.498013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.759401 (E_RNA) where: Base-Base interactions energy: -424.677 where: short stacking energy: -166.580 Base-Backbone interact. energy: -0.007 local terms energy: -145.076038 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -48.547 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: 7, replica: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -519.116186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.116186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.002985 (E_RNA) where: Base-Base interactions energy: -383.586 where: short stacking energy: -147.845 Base-Backbone interact. energy: -0.204 local terms energy: -136.212546 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -36.991 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -559.348271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.348271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.645350 (E_RNA) where: Base-Base interactions energy: -410.849 where: short stacking energy: -156.733 Base-Backbone interact. energy: -0.001 local terms energy: -148.795317 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -48.475 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: 9, replica: 7 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -494.783028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.783028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.150385 (E_RNA) where: Base-Base interactions energy: -380.791 where: short stacking energy: -139.141 Base-Backbone interact. energy: 0.896 local terms energy: -115.255501 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -12.026 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -36.492 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: 10, replica: 1 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -496.722902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.722902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.735552 (E_RNA) where: Base-Base interactions energy: -391.974 where: short stacking energy: -148.772 Base-Backbone interact. energy: 1.196 local terms energy: -106.957709 where: bonds (distance) C4'-P energy: -15.271 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -37.367 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: 1, replica: 10 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -605.065377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.065377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.507916 (E_RNA) where: Base-Base interactions energy: -447.165 where: short stacking energy: -173.015 Base-Backbone interact. energy: -0.000 local terms energy: -158.342576 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -50.279 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: 5 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -596.554234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.554234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.963070 (E_RNA) where: Base-Base interactions energy: -437.032 where: short stacking energy: -172.286 Base-Backbone interact. energy: -0.157 local terms energy: -159.774022 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -50.998 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -591.005195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.005195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.112948 (E_RNA) where: Base-Base interactions energy: -433.725 where: short stacking energy: -171.634 Base-Backbone interact. energy: -0.007 local terms energy: -161.009505 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.628 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -585.807507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.807507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.289704 (E_RNA) where: Base-Base interactions energy: -427.006 where: short stacking energy: -167.505 Base-Backbone interact. energy: -0.001 local terms energy: -159.282682 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -49.104 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: 5, replica: 8 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -575.321754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.321754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.786624 (E_RNA) where: Base-Base interactions energy: -416.215 where: short stacking energy: -161.089 Base-Backbone interact. energy: -0.001 local terms energy: -159.570757 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -47.333 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: 2 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -571.427258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.427258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.794120 (E_RNA) where: Base-Base interactions energy: -414.630 where: short stacking energy: -157.291 Base-Backbone interact. energy: -0.575 local terms energy: -156.589569 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -49.326 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: 7, replica: 9 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -562.465651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.465651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.401411 (E_RNA) where: Base-Base interactions energy: -405.250 where: short stacking energy: -158.690 Base-Backbone interact. energy: -0.258 local terms energy: -157.893070 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -33.336 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -524.741918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.741918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.464472 (E_RNA) where: Base-Base interactions energy: -390.810 where: short stacking energy: -145.373 Base-Backbone interact. energy: 0.160 local terms energy: -134.814083 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -38.475 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -502.903253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.903253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.439163 (E_RNA) where: Base-Base interactions energy: -374.181 where: short stacking energy: -138.352 Base-Backbone interact. energy: 5.493 local terms energy: -134.751118 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -39.010 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: 10, replica: 7 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -487.929548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.929548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.308699 (E_RNA) where: Base-Base interactions energy: -357.061 where: short stacking energy: -124.218 Base-Backbone interact. energy: 4.306 local terms energy: -136.553808 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -40.188 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -599.042773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.042773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.223259 (E_RNA) where: Base-Base interactions energy: -435.164 where: short stacking energy: -162.404 Base-Backbone interact. energy: -0.000 local terms energy: -164.059220 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -33.390 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -611.256793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.256793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.359637 (E_RNA) where: Base-Base interactions energy: -441.192 where: short stacking energy: -169.620 Base-Backbone interact. energy: -0.000 local terms energy: -171.475709 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -36.917 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -51.412 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.308 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -594.838950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.838950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.066813 (E_RNA) where: Base-Base interactions energy: -434.169 where: short stacking energy: -166.166 Base-Backbone interact. energy: -0.046 local terms energy: -160.851213 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -52.436 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -594.289774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.289774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.541970 (E_RNA) where: Base-Base interactions energy: -435.897 where: short stacking energy: -168.979 Base-Backbone interact. energy: -0.001 local terms energy: -158.644253 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -36.070 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -52.772 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: 6 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -577.785088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.785088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.918367 (E_RNA) where: Base-Base interactions energy: -432.925 where: short stacking energy: -166.385 Base-Backbone interact. energy: -0.000 local terms energy: -145.950173 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -50.677 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -569.846626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.846626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.213039 (E_RNA) where: Base-Base interactions energy: -418.848 where: short stacking energy: -156.284 Base-Backbone interact. energy: -0.281 local terms energy: -151.084545 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -51.237 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: 2 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -569.229750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.229750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.563466 (E_RNA) where: Base-Base interactions energy: -424.853 where: short stacking energy: -160.620 Base-Backbone interact. energy: -0.002 local terms energy: -145.407668 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -509.956062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.956062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.330768 (E_RNA) where: Base-Base interactions energy: -390.361 where: short stacking energy: -145.799 Base-Backbone interact. energy: 2.008 local terms energy: -124.382401 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -36.551 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.404 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -512.269365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.269365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.391726 (E_RNA) where: Base-Base interactions energy: -381.181 where: short stacking energy: -141.004 Base-Backbone interact. energy: -0.027 local terms energy: -132.183970 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -40.148 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: 10, replica: 7 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -512.519043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.519043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.565411 (E_RNA) where: Base-Base interactions energy: -396.999 where: short stacking energy: -148.092 Base-Backbone interact. energy: -0.053 local terms energy: -116.513621 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -17.690 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -38.273 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -604.366974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.366974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.733326 (E_RNA) where: Base-Base interactions energy: -440.357 where: short stacking energy: -174.212 Base-Backbone interact. energy: -0.438 local terms energy: -163.938514 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -52.090 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: 2, replica: 4 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -595.399512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.399512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.849986 (E_RNA) where: Base-Base interactions energy: -433.374 where: short stacking energy: -163.409 Base-Backbone interact. energy: -0.001 local terms energy: -162.631023 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -590.158638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.158638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.723663 (E_RNA) where: Base-Base interactions energy: -437.600 where: short stacking energy: -169.218 Base-Backbone interact. energy: -0.050 local terms energy: -153.074325 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -582.456464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.456464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.817434 (E_RNA) where: Base-Base interactions energy: -428.959 where: short stacking energy: -169.886 Base-Backbone interact. energy: -0.396 local terms energy: -153.462215 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -50.594 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: 5, replica: 9 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -579.137036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.137036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.381568 (E_RNA) where: Base-Base interactions energy: -423.590 where: short stacking energy: -165.234 Base-Backbone interact. energy: -0.001 local terms energy: -155.864149 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -574.270129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.270129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.546029 (E_RNA) where: Base-Base interactions energy: -428.172 where: short stacking energy: -165.987 Base-Backbone interact. energy: -0.001 local terms energy: -148.057608 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -48.056 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.684 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -565.696468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.696468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.284793 (E_RNA) where: Base-Base interactions energy: -413.923 where: short stacking energy: -163.904 Base-Backbone interact. energy: -0.378 local terms energy: -151.983548 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -518.542731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.542731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.254730 (E_RNA) where: Base-Base interactions energy: -392.659 where: short stacking energy: -149.461 Base-Backbone interact. energy: 0.164 local terms energy: -126.818396 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -15.908 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -39.269 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -501.576397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.576397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.035056 (E_RNA) where: Base-Base interactions energy: -369.040 where: short stacking energy: -134.665 Base-Backbone interact. energy: -0.574 local terms energy: -132.421682 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -38.725 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: 10, replica: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -501.610620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.610620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.839166 (E_RNA) where: Base-Base interactions energy: -370.338 where: short stacking energy: -140.103 Base-Backbone interact. energy: 4.910 local terms energy: -137.411190 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -38.585 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -600.972263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.972263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.553091 (E_RNA) where: Base-Base interactions energy: -438.451 where: short stacking energy: -169.915 Base-Backbone interact. energy: -0.241 local terms energy: -162.860725 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -28.333 tors. eta vs tors. theta energy: -51.737 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -591.253628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.253628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.639255 (E_RNA) where: Base-Base interactions energy: -432.804 where: short stacking energy: -165.971 Base-Backbone interact. energy: -0.001 local terms energy: -159.108545 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -590.047031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.047031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.186738 (E_RNA) where: Base-Base interactions energy: -432.992 where: short stacking energy: -162.146 Base-Backbone interact. energy: -0.001 local terms energy: -157.219026 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -48.357 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -576.823046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.823046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.891300 (E_RNA) where: Base-Base interactions energy: -419.937 where: short stacking energy: -163.380 Base-Backbone interact. energy: -0.005 local terms energy: -156.949845 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -47.673 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: 5 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -570.339938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.339938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.926722 (E_RNA) where: Base-Base interactions energy: -415.086 where: short stacking energy: -162.474 Base-Backbone interact. energy: -0.227 local terms energy: -155.715977 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -563.746669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.746669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.359840 (E_RNA) where: Base-Base interactions energy: -413.393 where: short stacking energy: -159.802 Base-Backbone interact. energy: -0.005 local terms energy: -151.040688 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -577.052809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.052809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.523322 (E_RNA) where: Base-Base interactions energy: -427.642 where: short stacking energy: -160.097 Base-Backbone interact. energy: -0.021 local terms energy: -149.860878 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -514.834885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.834885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.308553 (E_RNA) where: Base-Base interactions energy: -386.790 where: short stacking energy: -141.394 Base-Backbone interact. energy: -1.779 local terms energy: -127.588065 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -40.614 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -492.709853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.709853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.527581 (E_RNA) where: Base-Base interactions energy: -380.670 where: short stacking energy: -141.510 Base-Backbone interact. energy: -0.602 local terms energy: -113.256473 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -15.294 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -37.794 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -503.619462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.619462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.390158 (E_RNA) where: Base-Base interactions energy: -372.650 where: short stacking energy: -141.964 Base-Backbone interact. energy: -0.346 local terms energy: -131.393373 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -40.121 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: 4 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -604.555847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.555847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.813045 (E_RNA) where: Base-Base interactions energy: -441.924 where: short stacking energy: -166.517 Base-Backbone interact. energy: -0.002 local terms energy: -162.886995 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -34.542 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -51.396 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -596.456923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.456923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.562940 (E_RNA) where: Base-Base interactions energy: -439.002 where: short stacking energy: -163.497 Base-Backbone interact. energy: -0.002 local terms energy: -157.559510 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -49.505 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: 9 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -591.790152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.790152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.967803 (E_RNA) where: Base-Base interactions energy: -431.816 where: short stacking energy: -166.709 Base-Backbone interact. energy: -0.001 local terms energy: -160.150864 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -48.025 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: 8 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -587.603579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.603579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.844890 (E_RNA) where: Base-Base interactions energy: -427.217 where: short stacking energy: -162.970 Base-Backbone interact. energy: -0.003 local terms energy: -160.625214 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -48.405 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: 2 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -573.273008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.273008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.481892 (E_RNA) where: Base-Base interactions energy: -418.820 where: short stacking energy: -160.026 Base-Backbone interact. energy: -0.013 local terms energy: -155.472189 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -47.207 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -562.495301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.495301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.293988 (E_RNA) where: Base-Base interactions energy: -421.278 where: short stacking energy: -166.778 Base-Backbone interact. energy: -0.010 local terms energy: -142.545473 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -525.618228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.618228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.174861 (E_RNA) where: Base-Base interactions energy: -393.721 where: short stacking energy: -143.887 Base-Backbone interact. energy: -2.242 local terms energy: -134.279521 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -38.380 Dist. restrs. and SS energy: 2.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.068 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -561.196120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.196120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.889929 (E_RNA) where: Base-Base interactions energy: -425.031 where: short stacking energy: -161.618 Base-Backbone interact. energy: -0.048 local terms energy: -136.810343 where: bonds (distance) C4'-P energy: -14.390 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -51.510 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: 7 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -485.551645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.551645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.968182 (E_RNA) where: Base-Base interactions energy: -358.816 where: short stacking energy: -134.278 Base-Backbone interact. energy: 0.048 local terms energy: -128.200159 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -22.484 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -37.780 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -494.911141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.911141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.812056 (E_RNA) where: Base-Base interactions energy: -372.611 where: short stacking energy: -136.360 Base-Backbone interact. energy: -0.280 local terms energy: -122.921568 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -16.129 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -37.323 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: 1, replica: 4 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -605.651508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.651508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.866232 (E_RNA) where: Base-Base interactions energy: -439.956 where: short stacking energy: -167.127 Base-Backbone interact. energy: -0.026 local terms energy: -165.884323 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -51.717 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: 9 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -597.799374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.799374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.243317 (E_RNA) where: Base-Base interactions energy: -431.948 where: short stacking energy: -161.761 Base-Backbone interact. energy: -0.293 local terms energy: -166.002219 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -589.782278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.782278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.248033 (E_RNA) where: Base-Base interactions energy: -425.970 where: short stacking energy: -166.152 Base-Backbone interact. energy: -0.002 local terms energy: -164.275700 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -50.301 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: 4, replica: 2 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -576.026260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.026260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.295054 (E_RNA) where: Base-Base interactions energy: -423.371 where: short stacking energy: -159.378 Base-Backbone interact. energy: -0.005 local terms energy: -153.278421 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -575.057739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.057739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.267795 (E_RNA) where: Base-Base interactions energy: -422.304 where: short stacking energy: -160.866 Base-Backbone interact. energy: -0.001 local terms energy: -152.963321 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -47.235 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -550.357267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.357267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.170528 (E_RNA) where: Base-Base interactions energy: -416.384 where: short stacking energy: -158.236 Base-Backbone interact. energy: 0.594 local terms energy: -135.380513 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -42.363 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: 7, replica: 5 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -565.641890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.641890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.863005 (E_RNA) where: Base-Base interactions energy: -418.129 where: short stacking energy: -159.768 Base-Backbone interact. energy: -0.004 local terms energy: -147.812470 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 0.221 (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: 6 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -552.347111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.347111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.834936 (E_RNA) where: Base-Base interactions energy: -408.242 where: short stacking energy: -154.668 Base-Backbone interact. energy: -0.053 local terms energy: -144.539289 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -48.103 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: 9, replica: 7 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -492.971711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.971711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.173717 (E_RNA) where: Base-Base interactions energy: -361.706 where: short stacking energy: -130.196 Base-Backbone interact. energy: 0.889 local terms energy: -135.356101 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -35.894 Dist. restrs. and SS energy: 3.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -485.971427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.971427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.179561 (E_RNA) where: Base-Base interactions energy: -362.507 where: short stacking energy: -141.706 Base-Backbone interact. energy: 3.361 local terms energy: -131.057835 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -39.368 Dist. restrs. and SS energy: 4.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -602.571703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.571703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.727027 (E_RNA) where: Base-Base interactions energy: -443.024 where: short stacking energy: -170.460 Base-Backbone interact. energy: -0.047 local terms energy: -159.655984 where: bonds (distance) C4'-P energy: -32.626 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -48.201 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: 4 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -600.144161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.144161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.341552 (E_RNA) where: Base-Base interactions energy: -440.920 where: short stacking energy: -169.043 Base-Backbone interact. energy: -0.002 local terms energy: -159.419723 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -50.851 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -577.867250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.867250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.029514 (E_RNA) where: Base-Base interactions energy: -421.609 where: short stacking energy: -156.526 Base-Backbone interact. energy: -0.011 local terms energy: -160.438334 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -33.364 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.029 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -580.244204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.244204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.526420 (E_RNA) where: Base-Base interactions energy: -431.812 where: short stacking energy: -166.972 Base-Backbone interact. energy: -0.007 local terms energy: -148.707053 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -50.576 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: 318 Temperature: 1.100000 Total energy: -587.915793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.915793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.126515 (E_RNA) where: Base-Base interactions energy: -419.882 where: short stacking energy: -160.990 Base-Backbone interact. energy: -0.001 local terms energy: -168.259440 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -51.343 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -546.096340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.096340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.940684 (E_RNA) where: Base-Base interactions energy: -402.718 where: short stacking energy: -149.679 Base-Backbone interact. energy: 0.925 local terms energy: -145.646069 where: bonds (distance) C4'-P energy: -32.098 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -39.529 Dist. restrs. and SS energy: 0.844 (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: 5 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -557.445410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.445410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.081451 (E_RNA) where: Base-Base interactions energy: -411.200 where: short stacking energy: -159.983 Base-Backbone interact. energy: -0.005 local terms energy: -146.876458 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -48.665 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -556.553300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.553300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.782735 (E_RNA) where: Base-Base interactions energy: -420.011 where: short stacking energy: -158.505 Base-Backbone interact. energy: -0.004 local terms energy: -136.767833 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -49.215 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: 9, replica: 3 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -504.241067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.241067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.934081 (E_RNA) where: Base-Base interactions energy: -379.090 where: short stacking energy: -137.807 Base-Backbone interact. energy: 4.356 local terms energy: -130.200955 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -35.701 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -495.884766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.884766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.597631 (E_RNA) where: Base-Base interactions energy: -371.584 where: short stacking energy: -143.932 Base-Backbone interact. energy: -1.192 local terms energy: -126.821807 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -38.349 Dist. restrs. and SS energy: 3.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -601.746021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.746021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.868662 (E_RNA) where: Base-Base interactions energy: -443.340 where: short stacking energy: -168.359 Base-Backbone interact. energy: -0.123 local terms energy: -158.405800 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -32.361 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -47.242 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: 4 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -597.809956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.809956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.251417 (E_RNA) where: Base-Base interactions energy: -435.509 where: short stacking energy: -171.730 Base-Backbone interact. energy: -0.001 local terms energy: -162.740904 where: bonds (distance) C4'-P energy: -31.021 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -52.860 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: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -593.319777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.319777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.688640 (E_RNA) where: Base-Base interactions energy: -428.881 where: short stacking energy: -171.190 Base-Backbone interact. energy: -0.242 local terms energy: -164.693658 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -34.220 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -589.023381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.023381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.241904 (E_RNA) where: Base-Base interactions energy: -424.398 where: short stacking energy: -164.907 Base-Backbone interact. energy: -0.006 local terms energy: -164.837703 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -36.329 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -53.803 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -574.550000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.550000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.734344 (E_RNA) where: Base-Base interactions energy: -418.409 where: short stacking energy: -156.832 Base-Backbone interact. energy: -0.137 local terms energy: -156.188769 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -50.850 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: 5 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -571.706799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.706799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.888604 (E_RNA) where: Base-Base interactions energy: -424.023 where: short stacking energy: -155.016 Base-Backbone interact. energy: -0.002 local terms energy: -147.863361 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -523.470807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.470807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.248327 (E_RNA) where: Base-Base interactions energy: -400.474 where: short stacking energy: -144.402 Base-Backbone interact. energy: -0.812 local terms energy: -123.752513 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -37.940 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -562.089087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.089087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.549531 (E_RNA) where: Base-Base interactions energy: -421.143 where: short stacking energy: -160.905 Base-Backbone interact. energy: -0.044 local terms energy: -141.363064 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -11.816 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -490.033832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.033832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.281839 (E_RNA) where: Base-Base interactions energy: -369.118 where: short stacking energy: -143.769 Base-Backbone interact. energy: 2.791 local terms energy: -127.854655 where: bonds (distance) C4'-P energy: -12.349 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -36.797 Dist. restrs. and SS energy: 3.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -497.969689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.969689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.515086 (E_RNA) where: Base-Base interactions energy: -381.343 where: short stacking energy: -135.125 Base-Backbone interact. energy: 0.706 local terms energy: -117.877472 where: bonds (distance) C4'-P energy: -15.267 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -38.718 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: 1, replica: 4 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -600.222436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.222436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.302046 (E_RNA) where: Base-Base interactions energy: -437.225 where: short stacking energy: -171.082 Base-Backbone interact. energy: -0.003 local terms energy: -163.073898 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -33.950 flat angles C4'-P-C4' energy: -35.012 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -48.860 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: 9 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -591.711662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.711662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.053922 (E_RNA) where: Base-Base interactions energy: -437.829 where: short stacking energy: -169.770 Base-Backbone interact. energy: -0.041 local terms energy: -154.183761 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -52.381 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -574.809500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.809500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.130360 (E_RNA) where: Base-Base interactions energy: -425.589 where: short stacking energy: -160.396 Base-Backbone interact. energy: -0.005 local terms energy: -149.535843 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -48.050 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: 8 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -589.793619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.793619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.056738 (E_RNA) where: Base-Base interactions energy: -433.943 where: short stacking energy: -165.716 Base-Backbone interact. energy: -0.000 local terms energy: -156.112984 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -578.078949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.078949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.571479 (E_RNA) where: Base-Base interactions energy: -419.385 where: short stacking energy: -159.217 Base-Backbone interact. energy: -0.003 local terms energy: -159.183658 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -564.986267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.986267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.124663 (E_RNA) where: Base-Base interactions energy: -416.067 where: short stacking energy: -159.357 Base-Backbone interact. energy: -0.001 local terms energy: -149.056181 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -47.471 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: 7, replica: 6 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -564.398168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.398168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.772924 (E_RNA) where: Base-Base interactions energy: -414.532 where: short stacking energy: -160.300 Base-Backbone interact. energy: -0.011 local terms energy: -150.806571 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -521.225519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.225519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.150839 (E_RNA) where: Base-Base interactions energy: -382.288 where: short stacking energy: -138.835 Base-Backbone interact. energy: 3.069 local terms energy: -142.931493 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -39.580 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: 9, replica: 7 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -507.623632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.623632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.515512 (E_RNA) where: Base-Base interactions energy: -386.514 where: short stacking energy: -142.703 Base-Backbone interact. energy: -0.424 local terms energy: -121.577225 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -17.948 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -37.105 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -483.807379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.807379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.510747 (E_RNA) where: Base-Base interactions energy: -348.465 where: short stacking energy: -126.424 Base-Backbone interact. energy: 0.499 local terms energy: -140.545195 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -34.673 Dist. restrs. and SS energy: 4.703 (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: 4 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -602.921439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.921439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.097193 (E_RNA) where: Base-Base interactions energy: -436.298 where: short stacking energy: -171.885 Base-Backbone interact. energy: -0.003 local terms energy: -166.795892 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -604.575408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.575408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.702417 (E_RNA) where: Base-Base interactions energy: -440.370 where: short stacking energy: -169.371 Base-Backbone interact. energy: -0.123 local terms energy: -164.209438 where: bonds (distance) C4'-P energy: -30.951 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -49.612 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: 2 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -584.102625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.102625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.179747 (E_RNA) where: Base-Base interactions energy: -423.082 where: short stacking energy: -156.255 Base-Backbone interact. energy: -0.477 local terms energy: -160.620640 where: bonds (distance) C4'-P energy: -30.092 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -46.935 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: 4, replica: 8 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -587.099930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.099930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.716671 (E_RNA) where: Base-Base interactions energy: -433.341 where: short stacking energy: -168.661 Base-Backbone interact. energy: 0.435 local terms energy: -154.811401 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -51.029 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -565.497747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.497747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.973013 (E_RNA) where: Base-Base interactions energy: -416.391 where: short stacking energy: -158.557 Base-Backbone interact. energy: -0.005 local terms energy: -149.576781 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -47.557 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -573.886367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.886367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.161029 (E_RNA) where: Base-Base interactions energy: -424.840 where: short stacking energy: -165.660 Base-Backbone interact. energy: -0.000 local terms energy: -151.378890 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.058 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -562.946779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.946779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.218675 (E_RNA) where: Base-Base interactions energy: -413.627 where: short stacking energy: -162.661 Base-Backbone interact. energy: -0.784 local terms energy: -148.947708 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -47.624 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -512.346022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.346022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.099130 (E_RNA) where: Base-Base interactions energy: -374.741 where: short stacking energy: -142.125 Base-Backbone interact. energy: 0.030 local terms energy: -139.387879 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -38.574 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -516.713811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.713811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.113232 (E_RNA) where: Base-Base interactions energy: -390.108 where: short stacking energy: -142.307 Base-Backbone interact. energy: 0.290 local terms energy: -127.306539 where: bonds (distance) C4'-P energy: -13.764 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -39.190 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -471.745559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.745559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.574670 (E_RNA) where: Base-Base interactions energy: -348.746 where: short stacking energy: -135.695 Base-Backbone interact. energy: 4.055 local terms energy: -137.046411 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -38.813 Dist. restrs. and SS energy: 5.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.164 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -597.631685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.631685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.032095 (E_RNA) where: Base-Base interactions energy: -441.211 where: short stacking energy: -174.030 Base-Backbone interact. energy: -0.001 local terms energy: -156.820476 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -50.275 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: 2, replica: 9 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -588.273989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.273989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.968264 (E_RNA) where: Base-Base interactions energy: -425.460 where: short stacking energy: -163.022 Base-Backbone interact. energy: -0.001 local terms energy: -164.464262 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -591.574085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.574085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.728564 (E_RNA) where: Base-Base interactions energy: -424.149 where: short stacking energy: -163.245 Base-Backbone interact. energy: -0.001 local terms energy: -167.578034 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -50.808 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -596.815469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.815469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.976993 (E_RNA) where: Base-Base interactions energy: -433.425 where: short stacking energy: -165.493 Base-Backbone interact. energy: -0.042 local terms energy: -163.722839 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -34.541 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -50.226 Dist. restrs. and SS energy: 0.162 (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: 6 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -581.384711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.384711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.779807 (E_RNA) where: Base-Base interactions energy: -430.504 where: short stacking energy: -165.047 Base-Backbone interact. energy: -0.004 local terms energy: -152.719867 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -50.944 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.448 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -568.984551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.984551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.628210 (E_RNA) where: Base-Base interactions energy: -417.663 where: short stacking energy: -159.329 Base-Backbone interact. energy: -1.029 local terms energy: -150.936756 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -50.057 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: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -574.955624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.955624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.005717 (E_RNA) where: Base-Base interactions energy: -418.802 where: short stacking energy: -165.880 Base-Backbone interact. energy: -0.006 local terms energy: -156.197881 where: bonds (distance) C4'-P energy: -29.218 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -52.444 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: 8, replica: 7 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -499.306775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.306775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.331029 (E_RNA) where: Base-Base interactions energy: -370.718 where: short stacking energy: -134.210 Base-Backbone interact. energy: 1.002 local terms energy: -134.614608 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -41.499 Dist. restrs. and SS energy: 5.024 (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: 1 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -509.492965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.492965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.398795 (E_RNA) where: Base-Base interactions energy: -382.220 where: short stacking energy: -142.502 Base-Backbone interact. energy: 2.238 local terms energy: -133.416442 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -38.618 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: 3 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -480.176099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.176099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.443511 (E_RNA) where: Base-Base interactions energy: -361.450 where: short stacking energy: -130.633 Base-Backbone interact. energy: 1.846 local terms energy: -124.337441 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -35.920 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.498 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -594.117240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.117240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.437530 (E_RNA) where: Base-Base interactions energy: -437.747 where: short stacking energy: -167.418 Base-Backbone interact. energy: -0.001 local terms energy: -156.689813 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -46.968 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: 2, replica: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -588.366139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.366139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.869115 (E_RNA) where: Base-Base interactions energy: -436.270 where: short stacking energy: -166.763 Base-Backbone interact. energy: -0.002 local terms energy: -152.597033 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -584.900366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.900366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.041202 (E_RNA) where: Base-Base interactions energy: -432.697 where: short stacking energy: -168.177 Base-Backbone interact. energy: -0.003 local terms energy: -152.340659 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -49.809 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: 8 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -585.649945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.649945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.834270 (E_RNA) where: Base-Base interactions energy: -422.148 where: short stacking energy: -159.885 Base-Backbone interact. energy: -0.001 local terms energy: -163.684534 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -52.742 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -578.711980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.711980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.860629 (E_RNA) where: Base-Base interactions energy: -422.538 where: short stacking energy: -157.840 Base-Backbone interact. energy: -0.575 local terms energy: -156.360098 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -50.822 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -572.238074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.238074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.002030 (E_RNA) where: Base-Base interactions energy: -418.128 where: short stacking energy: -164.361 Base-Backbone interact. energy: -0.004 local terms energy: -154.869733 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -52.109 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -556.221972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.221972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.805681 (E_RNA) where: Base-Base interactions energy: -417.966 where: short stacking energy: -164.430 Base-Backbone interact. energy: -0.001 local terms energy: -138.838991 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -47.209 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -520.884528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.884528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.380369 (E_RNA) where: Base-Base interactions energy: -388.675 where: short stacking energy: -141.502 Base-Backbone interact. energy: 5.599 local terms energy: -138.304907 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -38.065 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -512.178620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.178620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.125473 (E_RNA) where: Base-Base interactions energy: -375.856 where: short stacking energy: -135.724 Base-Backbone interact. energy: -0.218 local terms energy: -137.052191 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -37.262 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -470.407747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.407747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.673189 (E_RNA) where: Base-Base interactions energy: -358.610 where: short stacking energy: -133.353 Base-Backbone interact. energy: -0.835 local terms energy: -115.559437 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -12.565 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -35.130 Dist. restrs. and SS energy: 3.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.332 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -600.694784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.694784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.827892 (E_RNA) where: Base-Base interactions energy: -439.113 where: short stacking energy: -170.609 Base-Backbone interact. energy: 0.102 local terms energy: -161.816097 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -594.812191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.812191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.071390 (E_RNA) where: Base-Base interactions energy: -431.376 where: short stacking energy: -161.913 Base-Backbone interact. energy: -0.001 local terms energy: -163.694763 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -595.621969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.621969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.082653 (E_RNA) where: Base-Base interactions energy: -433.992 where: short stacking energy: -166.252 Base-Backbone interact. energy: -0.000 local terms energy: -162.089858 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -48.439 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: 9 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -584.092796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.092796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.330694 (E_RNA) where: Base-Base interactions energy: -421.331 where: short stacking energy: -159.986 Base-Backbone interact. energy: -0.001 local terms energy: -163.297696 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -32.178 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -48.197 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -575.114333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.114333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.307217 (E_RNA) where: Base-Base interactions energy: -422.232 where: short stacking energy: -162.192 Base-Backbone interact. energy: -0.001 local terms energy: -153.074311 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -46.275 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: 6 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -576.890290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.890290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.235638 (E_RNA) where: Base-Base interactions energy: -426.472 where: short stacking energy: -163.773 Base-Backbone interact. energy: -0.042 local terms energy: -150.992013 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -563.992437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.992437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.461650 (E_RNA) where: Base-Base interactions energy: -419.326 where: short stacking energy: -161.563 Base-Backbone interact. energy: -0.046 local terms energy: -145.089705 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -15.766 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -49.879 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: 1 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -535.125990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.125990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.156570 (E_RNA) where: Base-Base interactions energy: -411.990 where: short stacking energy: -152.922 Base-Backbone interact. energy: 0.827 local terms energy: -124.993817 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -11.220 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -42.459 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -517.268904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.268904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.272379 (E_RNA) where: Base-Base interactions energy: -391.850 where: short stacking energy: -146.704 Base-Backbone interact. energy: -0.596 local terms energy: -125.825942 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -14.851 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -40.320 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -483.925049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.925049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.836468 (E_RNA) where: Base-Base interactions energy: -355.846 where: short stacking energy: -127.798 Base-Backbone interact. energy: 1.701 local terms energy: -131.692031 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -35.773 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -608.871200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.871200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.948065 (E_RNA) where: Base-Base interactions energy: -446.977 where: short stacking energy: -171.790 Base-Backbone interact. energy: -0.002 local terms energy: -161.968603 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -35.169 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -51.071 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: 8 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -602.254945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.254945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.619257 (E_RNA) where: Base-Base interactions energy: -445.697 where: short stacking energy: -173.932 Base-Backbone interact. energy: -0.005 local terms energy: -156.917073 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -49.672 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: 3, replica: 4 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -589.754951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.754951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.892779 (E_RNA) where: Base-Base interactions energy: -430.111 where: short stacking energy: -165.534 Base-Backbone interact. energy: -0.001 local terms energy: -159.781515 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -50.696 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: 325 Temperature: 1.050000 Total energy: -588.045792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.045792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.371367 (E_RNA) where: Base-Base interactions energy: -424.952 where: short stacking energy: -165.522 Base-Backbone interact. energy: -0.001 local terms energy: -163.418310 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -28.925 tors. eta vs tors. theta energy: -47.788 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -575.840289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.840289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.278646 (E_RNA) where: Base-Base interactions energy: -420.550 where: short stacking energy: -165.252 Base-Backbone interact. energy: -0.239 local terms energy: -155.615280 where: bonds (distance) C4'-P energy: -30.697 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -576.148223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.148223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.996820 (E_RNA) where: Base-Base interactions energy: -425.886 where: short stacking energy: -169.744 Base-Backbone interact. energy: -0.086 local terms energy: -152.004012 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -46.898 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.980 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -551.984465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.984465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.667195 (E_RNA) where: Base-Base interactions energy: -404.951 where: short stacking energy: -155.259 Base-Backbone interact. energy: -0.009 local terms energy: -147.707494 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -48.108 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -506.410229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.410229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.144750 (E_RNA) where: Base-Base interactions energy: -381.192 where: short stacking energy: -140.974 Base-Backbone interact. energy: 0.050 local terms energy: -127.002960 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -40.643 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -498.189409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.189409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.081441 (E_RNA) where: Base-Base interactions energy: -362.561 where: short stacking energy: -131.671 Base-Backbone interact. energy: -2.044 local terms energy: -135.476305 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -22.835 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -38.570 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -476.391725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.391725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.237268 (E_RNA) where: Base-Base interactions energy: -362.436 where: short stacking energy: -139.155 Base-Backbone interact. energy: 1.380 local terms energy: -118.417460 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -37.300 Dist. restrs. and SS energy: 2.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -604.804997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.804997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.928345 (E_RNA) where: Base-Base interactions energy: -435.052 where: short stacking energy: -170.919 Base-Backbone interact. energy: -0.007 local terms energy: -169.869661 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -36.057 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -50.922 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: 2 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -605.801862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.801862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.119508 (E_RNA) where: Base-Base interactions energy: -441.952 where: short stacking energy: -171.147 Base-Backbone interact. energy: -0.219 local terms energy: -163.949011 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -49.562 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: 10 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -590.750080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.750080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.107177 (E_RNA) where: Base-Base interactions energy: -429.775 where: short stacking energy: -168.722 Base-Backbone interact. energy: -0.280 local terms energy: -161.051653 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -589.424732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.424732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.809903 (E_RNA) where: Base-Base interactions energy: -427.804 where: short stacking energy: -166.245 Base-Backbone interact. energy: -0.000 local terms energy: -162.005135 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -51.186 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: 9 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -579.896063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.896063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.251696 (E_RNA) where: Base-Base interactions energy: -421.991 where: short stacking energy: -167.895 Base-Backbone interact. energy: -0.256 local terms energy: -158.004814 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -48.834 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: 6 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -584.644372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.644372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.777076 (E_RNA) where: Base-Base interactions energy: -429.388 where: short stacking energy: -168.915 Base-Backbone interact. energy: -0.080 local terms energy: -155.309134 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -526.104829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.104829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.920650 (E_RNA) where: Base-Base interactions energy: -388.205 where: short stacking energy: -141.029 Base-Backbone interact. energy: -1.442 local terms energy: -138.132246 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -39.626 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -548.229522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.229522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.715773 (E_RNA) where: Base-Base interactions energy: -412.368 where: short stacking energy: -162.564 Base-Backbone interact. energy: -0.001 local terms energy: -136.347141 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -49.755 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: 9, replica: 3 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -480.218147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.218147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.005283 (E_RNA) where: Base-Base interactions energy: -375.749 where: short stacking energy: -135.836 Base-Backbone interact. energy: 4.714 local terms energy: -115.351376 where: bonds (distance) C4'-P energy: -13.041 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -35.919 Dist. restrs. and SS energy: 5.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -478.657134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.657134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.282499 (E_RNA) where: Base-Base interactions energy: -349.268 where: short stacking energy: -126.750 Base-Backbone interact. energy: -2.137 local terms energy: -130.877646 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -38.393 Dist. restrs. and SS energy: 3.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -603.589859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.589859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.836679 (E_RNA) where: Base-Base interactions energy: -435.325 where: short stacking energy: -165.543 Base-Backbone interact. energy: -0.001 local terms energy: -168.510964 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -32.882 flat angles C4'-P-C4' energy: -38.060 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -47.356 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: 10 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -600.998767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.998767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.287914 (E_RNA) where: Base-Base interactions energy: -437.180 where: short stacking energy: -167.811 Base-Backbone interact. energy: -0.001 local terms energy: -164.106139 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -28.286 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -591.762248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.762248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.032277 (E_RNA) where: Base-Base interactions energy: -432.399 where: short stacking energy: -166.191 Base-Backbone interact. energy: -0.002 local terms energy: -159.631270 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -49.958 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: 9 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -590.915507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.915507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.347442 (E_RNA) where: Base-Base interactions energy: -426.608 where: short stacking energy: -166.241 Base-Backbone interact. energy: -0.002 local terms energy: -164.738070 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -49.714 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: 4 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -576.501827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.501827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.074842 (E_RNA) where: Base-Base interactions energy: -416.731 where: short stacking energy: -160.434 Base-Backbone interact. energy: -0.042 local terms energy: -160.301679 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -48.328 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: 6, replica: 6 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -580.752561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.752561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.253532 (E_RNA) where: Base-Base interactions energy: -423.622 where: short stacking energy: -160.294 Base-Backbone interact. energy: -0.004 local terms energy: -157.626909 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -47.019 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -520.513770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.513770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.765581 (E_RNA) where: Base-Base interactions energy: -393.413 where: short stacking energy: -147.513 Base-Backbone interact. energy: -0.396 local terms energy: -129.956210 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -39.827 Dist. restrs. and SS energy: 3.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -563.880319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.880319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.043840 (E_RNA) where: Base-Base interactions energy: -414.106 where: short stacking energy: -159.172 Base-Backbone interact. energy: -0.002 local terms energy: -150.936154 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -481.073835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.073835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.358719 (E_RNA) where: Base-Base interactions energy: -350.952 where: short stacking energy: -124.202 Base-Backbone interact. energy: -0.493 local terms energy: -131.914516 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -33.970 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -470.297917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.297917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.421312 (E_RNA) where: Base-Base interactions energy: -346.439 where: short stacking energy: -126.223 Base-Backbone interact. energy: -0.272 local terms energy: -128.710181 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -21.188 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -35.791 Dist. restrs. and SS energy: 5.123 (S_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: 328 Temperature: 0.900000 Total energy: -608.027027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.027027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.102935 (E_RNA) where: Base-Base interactions energy: -449.257 where: short stacking energy: -173.280 Base-Backbone interact. energy: -0.124 local terms energy: -158.721554 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -32.622 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -49.149 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -601.497925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.497925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.693329 (E_RNA) where: Base-Base interactions energy: -433.125 where: short stacking energy: -166.146 Base-Backbone interact. energy: -0.002 local terms energy: -168.566109 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -33.158 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -593.593284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.593284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.819653 (E_RNA) where: Base-Base interactions energy: -438.506 where: short stacking energy: -164.025 Base-Backbone interact. energy: -0.239 local terms energy: -155.074566 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -583.397552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.397552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.745679 (E_RNA) where: Base-Base interactions energy: -429.329 where: short stacking energy: -166.210 Base-Backbone interact. energy: -0.631 local terms energy: -153.786133 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -589.249076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.249076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.501356 (E_RNA) where: Base-Base interactions energy: -428.296 where: short stacking energy: -163.059 Base-Backbone interact. energy: -0.630 local terms energy: -160.575572 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -48.085 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -575.396205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.396205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.657060 (E_RNA) where: Base-Base interactions energy: -423.979 where: short stacking energy: -163.828 Base-Backbone interact. energy: -0.165 local terms energy: -151.513210 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -48.461 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: 7, replica: 5 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -563.603134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.603134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.019273 (E_RNA) where: Base-Base interactions energy: -414.319 where: short stacking energy: -157.898 Base-Backbone interact. energy: -0.151 local terms energy: -149.548710 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -48.556 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: 1 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -521.042736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.042736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.141083 (E_RNA) where: Base-Base interactions energy: -388.857 where: short stacking energy: -143.529 Base-Backbone interact. energy: -0.840 local terms energy: -132.444610 where: bonds (distance) C4'-P energy: -16.581 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -40.060 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -501.489236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.489236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.398593 (E_RNA) where: Base-Base interactions energy: -385.821 where: short stacking energy: -137.005 Base-Backbone interact. energy: 1.089 local terms energy: -117.666160 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -14.080 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -37.300 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: 10, replica: 3 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -468.442794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.442794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.150479 (E_RNA) where: Base-Base interactions energy: -353.726 where: short stacking energy: -126.915 Base-Backbone interact. energy: 2.402 local terms energy: -122.826683 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -19.804 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -35.276 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: 1, replica: 10 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -603.002037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.002037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.465608 (E_RNA) where: Base-Base interactions energy: -438.024 where: short stacking energy: -168.276 Base-Backbone interact. energy: -0.006 local terms energy: -165.435716 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -49.830 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: 9 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -594.296987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.296987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.709022 (E_RNA) where: Base-Base interactions energy: -431.808 where: short stacking energy: -163.925 Base-Backbone interact. energy: -0.032 local terms energy: -162.868576 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -50.114 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: 3, replica: 8 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -596.182552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.182552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.370885 (E_RNA) where: Base-Base interactions energy: -434.948 where: short stacking energy: -163.481 Base-Backbone interact. energy: -0.003 local terms energy: -161.419814 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -598.299768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.299768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.632789 (E_RNA) where: Base-Base interactions energy: -432.664 where: short stacking energy: -168.000 Base-Backbone interact. energy: -0.003 local terms energy: -166.076419 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -51.136 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -573.007582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.007582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.312316 (E_RNA) where: Base-Base interactions energy: -426.651 where: short stacking energy: -165.203 Base-Backbone interact. energy: -0.014 local terms energy: -147.088406 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -32.040 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -568.172433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.172433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.410497 (E_RNA) where: Base-Base interactions energy: -423.993 where: short stacking energy: -159.211 Base-Backbone interact. energy: -0.490 local terms energy: -143.927549 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -49.362 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: 7, replica: 4 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -563.384019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.384019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.594392 (E_RNA) where: Base-Base interactions energy: -413.853 where: short stacking energy: -158.061 Base-Backbone interact. energy: -0.000 local terms energy: -149.741468 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -47.866 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: 8, replica: 7 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -502.867695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.867695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.490426 (E_RNA) where: Base-Base interactions energy: -384.585 where: short stacking energy: -142.755 Base-Backbone interact. energy: -0.711 local terms energy: -123.194704 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -37.924 Dist. restrs. and SS energy: 5.623 (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: 1 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -522.314953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.314953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.942411 (E_RNA) where: Base-Base interactions energy: -395.314 where: short stacking energy: -144.371 Base-Backbone interact. energy: -0.589 local terms energy: -127.039445 where: bonds (distance) C4'-P energy: -11.446 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -42.354 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -455.406516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.406516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.278837 (E_RNA) where: Base-Base interactions energy: -352.915 where: short stacking energy: -140.351 Base-Backbone interact. energy: -0.118 local terms energy: -104.245810 where: bonds (distance) C4'-P energy: -13.015 bonds (distance) P-C4' energy: -15.196 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -36.182 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: 1, replica: 9 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -597.549834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.549834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.644610 (E_RNA) where: Base-Base interactions energy: -445.383 where: short stacking energy: -171.738 Base-Backbone interact. energy: -0.006 local terms energy: -152.255659 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -51.222 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -599.836269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.836269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.157333 (E_RNA) where: Base-Base interactions energy: -434.335 where: short stacking energy: -170.606 Base-Backbone interact. energy: -0.281 local terms energy: -165.541227 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -53.275 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: 3, replica: 6 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -593.170011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.170011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.777519 (E_RNA) where: Base-Base interactions energy: -438.396 where: short stacking energy: -165.749 Base-Backbone interact. energy: -0.043 local terms energy: -155.338353 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -50.116 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: 8 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -596.704122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.704122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.985766 (E_RNA) where: Base-Base interactions energy: -438.501 where: short stacking energy: -167.990 Base-Backbone interact. energy: -0.003 local terms energy: -158.481363 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -51.709 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: 5 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -575.586620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.586620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.750097 (E_RNA) where: Base-Base interactions energy: -421.295 where: short stacking energy: -159.752 Base-Backbone interact. energy: -0.043 local terms energy: -154.412606 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -48.416 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: 2 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -561.237750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.237750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.663742 (E_RNA) where: Base-Base interactions energy: -405.197 where: short stacking energy: -150.091 Base-Backbone interact. energy: -0.374 local terms energy: -156.092894 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -48.157 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: 4 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -569.032161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.032161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.525524 (E_RNA) where: Base-Base interactions energy: -417.714 where: short stacking energy: -154.881 Base-Backbone interact. energy: -0.016 local terms energy: -151.796271 where: bonds (distance) C4'-P energy: -31.005 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -533.819147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.819147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.898221 (E_RNA) where: Base-Base interactions energy: -403.682 where: short stacking energy: -146.631 Base-Backbone interact. energy: 1.667 local terms energy: -132.883048 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -39.070 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: 1 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -519.958638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.958638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.838982 (E_RNA) where: Base-Base interactions energy: -384.514 where: short stacking energy: -145.964 Base-Backbone interact. energy: -0.668 local terms energy: -135.657236 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -42.009 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -458.641661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.641661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.183443 (E_RNA) where: Base-Base interactions energy: -343.652 where: short stacking energy: -125.611 Base-Backbone interact. energy: -0.309 local terms energy: -119.221890 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -21.193 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -37.129 Dist. restrs. and SS energy: 4.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -601.030281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.030281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.203876 (E_RNA) where: Base-Base interactions energy: -443.552 where: short stacking energy: -173.561 Base-Backbone interact. energy: -0.001 local terms energy: -157.651211 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -48.573 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: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -595.559950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.559950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.781934 (E_RNA) where: Base-Base interactions energy: -428.320 where: short stacking energy: -168.582 Base-Backbone interact. energy: -0.122 local terms energy: -167.347897 where: bonds (distance) C4'-P energy: -31.852 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -588.397197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.397197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.544956 (E_RNA) where: Base-Base interactions energy: -429.910 where: short stacking energy: -165.451 Base-Backbone interact. energy: -0.001 local terms energy: -158.634558 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -52.378 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -589.884446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.884446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.650796 (E_RNA) where: Base-Base interactions energy: -427.744 where: short stacking energy: -160.884 Base-Backbone interact. energy: -0.000 local terms energy: -162.906963 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -591.067279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.067279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.239620 (E_RNA) where: Base-Base interactions energy: -433.844 where: short stacking energy: -167.805 Base-Backbone interact. energy: -0.002 local terms energy: -157.393406 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -570.869140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.869140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.317807 (E_RNA) where: Base-Base interactions energy: -425.338 where: short stacking energy: -164.868 Base-Backbone interact. energy: -0.008 local terms energy: -149.164024 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.192 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -558.216023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.216023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.771787 (E_RNA) where: Base-Base interactions energy: -421.065 where: short stacking energy: -159.500 Base-Backbone interact. energy: -0.043 local terms energy: -137.663988 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -47.567 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -531.154256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.154256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.635289 (E_RNA) where: Base-Base interactions energy: -405.185 where: short stacking energy: -147.152 Base-Backbone interact. energy: 6.482 local terms energy: -132.931918 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -40.086 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -504.223475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.223475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.701420 (E_RNA) where: Base-Base interactions energy: -383.803 where: short stacking energy: -143.426 Base-Backbone interact. energy: 0.170 local terms energy: -121.068239 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -37.989 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -457.748432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.748432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.728540 (E_RNA) where: Base-Base interactions energy: -353.822 where: short stacking energy: -124.536 Base-Backbone interact. energy: 4.739 local terms energy: -111.645693 where: bonds (distance) C4'-P energy: -14.520 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -30.819 Dist. restrs. and SS energy: 2.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -602.786772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.786772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.171527 (E_RNA) where: Base-Base interactions energy: -432.742 where: short stacking energy: -166.575 Base-Backbone interact. energy: -0.156 local terms energy: -170.273015 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -36.443 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -52.352 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: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -595.637957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.637957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.781108 (E_RNA) where: Base-Base interactions energy: -436.402 where: short stacking energy: -165.205 Base-Backbone interact. energy: -0.005 local terms energy: -159.373832 where: bonds (distance) C4'-P energy: -29.028 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -50.821 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -595.511270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.511270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.855232 (E_RNA) where: Base-Base interactions energy: -436.142 where: short stacking energy: -168.321 Base-Backbone interact. energy: -0.000 local terms energy: -159.712852 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -51.500 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -578.168845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.168845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.685314 (E_RNA) where: Base-Base interactions energy: -422.703 where: short stacking energy: -163.843 Base-Backbone interact. energy: -0.002 local terms energy: -155.980035 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -47.838 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -580.190161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.190161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.655764 (E_RNA) where: Base-Base interactions energy: -410.063 where: short stacking energy: -160.413 Base-Backbone interact. energy: -0.001 local terms energy: -170.695617 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -35.279 flat angles C4'-P-C4' energy: -36.602 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -566.756782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.756782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.853502 (E_RNA) where: Base-Base interactions energy: -412.605 where: short stacking energy: -153.647 Base-Backbone interact. energy: -0.063 local terms energy: -154.185640 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -558.611453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.611453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.214195 (E_RNA) where: Base-Base interactions energy: -411.647 where: short stacking energy: -158.277 Base-Backbone interact. energy: -0.003 local terms energy: -147.564239 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -531.398146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.398146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.039072 (E_RNA) where: Base-Base interactions energy: -404.952 where: short stacking energy: -151.260 Base-Backbone interact. energy: 3.530 local terms energy: -130.617032 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -40.722 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: 1 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -493.601694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.601694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.319419 (E_RNA) where: Base-Base interactions energy: -365.391 where: short stacking energy: -133.000 Base-Backbone interact. energy: 1.122 local terms energy: -131.049895 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -35.375 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -445.658615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.658615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.740605 (E_RNA) where: Base-Base interactions energy: -336.761 where: short stacking energy: -124.609 Base-Backbone interact. energy: 0.078 local terms energy: -114.058170 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -19.082 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -38.285 Dist. restrs. and SS energy: 5.082 (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: 9 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -602.075142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.075142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.372539 (E_RNA) where: Base-Base interactions energy: -439.251 where: short stacking energy: -170.124 Base-Backbone interact. energy: -0.592 local terms energy: -162.529889 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -593.868645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.868645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.281668 (E_RNA) where: Base-Base interactions energy: -426.196 where: short stacking energy: -165.592 Base-Backbone interact. energy: -0.001 local terms energy: -168.084547 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -50.397 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: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -583.837697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.837697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.097635 (E_RNA) where: Base-Base interactions energy: -430.589 where: short stacking energy: -169.354 Base-Backbone interact. energy: -0.276 local terms energy: -154.074328 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -51.985 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -590.245260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.245260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.503045 (E_RNA) where: Base-Base interactions energy: -432.122 where: short stacking energy: -167.548 Base-Backbone interact. energy: -0.000 local terms energy: -158.600004 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -573.240953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.240953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.288048 (E_RNA) where: Base-Base interactions energy: -422.460 where: short stacking energy: -163.623 Base-Backbone interact. energy: -0.025 local terms energy: -150.803445 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -569.270046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.270046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.856630 (E_RNA) where: Base-Base interactions energy: -423.536 where: short stacking energy: -161.334 Base-Backbone interact. energy: -0.007 local terms energy: -146.313943 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -50.041 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: 7, replica: 2 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -569.255546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.255546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.519648 (E_RNA) where: Base-Base interactions energy: -422.470 where: short stacking energy: -164.286 Base-Backbone interact. energy: -0.003 local terms energy: -147.375546 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -528.734387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.734387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.177191 (E_RNA) where: Base-Base interactions energy: -398.004 where: short stacking energy: -143.890 Base-Backbone interact. energy: 4.234 local terms energy: -135.406836 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -39.812 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: 9, replica: 1 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -501.719350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.719350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.103129 (E_RNA) where: Base-Base interactions energy: -393.022 where: short stacking energy: -142.145 Base-Backbone interact. energy: 1.250 local terms energy: -110.330923 where: bonds (distance) C4'-P energy: -12.648 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -35.531 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: 10, replica: 3 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -439.562547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.562547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.442476 (E_RNA) where: Base-Base interactions energy: -323.357 where: short stacking energy: -111.572 Base-Backbone interact. energy: 2.046 local terms energy: -123.131660 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -30.360 Dist. restrs. and SS energy: 4.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -605.472857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.472857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.550927 (E_RNA) where: Base-Base interactions energy: -446.889 where: short stacking energy: -173.234 Base-Backbone interact. energy: -0.239 local terms energy: -158.423185 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -50.633 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: 10 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -600.175537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.175537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.494376 (E_RNA) where: Base-Base interactions energy: -438.205 where: short stacking energy: -174.830 Base-Backbone interact. energy: -0.005 local terms energy: -162.284578 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -595.023691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.023691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.374331 (E_RNA) where: Base-Base interactions energy: -428.716 where: short stacking energy: -165.670 Base-Backbone interact. energy: -0.000 local terms energy: -166.658091 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -35.554 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -51.315 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -583.303647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.303647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.514080 (E_RNA) where: Base-Base interactions energy: -428.684 where: short stacking energy: -160.972 Base-Backbone interact. energy: -0.396 local terms energy: -154.434022 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -50.126 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: 4 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -582.705018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.705018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.480511 (E_RNA) where: Base-Base interactions energy: -423.447 where: short stacking energy: -160.640 Base-Backbone interact. energy: -0.281 local terms energy: -159.752892 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -51.407 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -559.879244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.879244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.194746 (E_RNA) where: Base-Base interactions energy: -404.160 where: short stacking energy: -151.206 Base-Backbone interact. energy: -0.413 local terms energy: -156.399036 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -554.469463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.469463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.306964 (E_RNA) where: Base-Base interactions energy: -412.156 where: short stacking energy: -160.907 Base-Backbone interact. energy: -0.001 local terms energy: -143.244832 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -48.339 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -525.449957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.449957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.375777 (E_RNA) where: Base-Base interactions energy: -393.242 where: short stacking energy: -153.545 Base-Backbone interact. energy: 1.748 local terms energy: -134.881853 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -41.893 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: 9, replica: 1 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -503.339268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.339268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.336588 (E_RNA) where: Base-Base interactions energy: -386.039 where: short stacking energy: -141.222 Base-Backbone interact. energy: 5.332 local terms energy: -123.629689 where: bonds (distance) C4'-P energy: -12.097 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -38.440 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: 10, replica: 3 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -440.852209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.852209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.319252 (E_RNA) where: Base-Base interactions energy: -337.550 where: short stacking energy: -122.223 Base-Backbone interact. energy: -1.756 local terms energy: -103.013544 where: bonds (distance) C4'-P energy: -12.192 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -29.820 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -610.263528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.263528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.385750 (E_RNA) where: Base-Base interactions energy: -441.147 where: short stacking energy: -170.791 Base-Backbone interact. energy: -0.239 local terms energy: -168.999670 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -33.445 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -50.671 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: 335 Temperature: 0.950000 Total energy: -593.731348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.731348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.030735 (E_RNA) where: Base-Base interactions energy: -435.754 where: short stacking energy: -167.320 Base-Backbone interact. energy: -0.001 local terms energy: -158.276610 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -599.145772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.145772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.279698 (E_RNA) where: Base-Base interactions energy: -437.290 where: short stacking energy: -170.570 Base-Backbone interact. energy: -0.123 local terms energy: -161.866538 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -594.525353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.525353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.636420 (E_RNA) where: Base-Base interactions energy: -435.025 where: short stacking energy: -168.809 Base-Backbone interact. energy: -0.046 local terms energy: -159.565144 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -51.357 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: 5, replica: 6 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -576.796773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.796773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.105326 (E_RNA) where: Base-Base interactions energy: -427.699 where: short stacking energy: -165.066 Base-Backbone interact. energy: -0.006 local terms energy: -149.400829 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -50.122 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: 6, replica: 2 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -570.304458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.304458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.009019 (E_RNA) where: Base-Base interactions energy: -419.172 where: short stacking energy: -163.773 Base-Backbone interact. energy: -0.161 local terms energy: -151.796459 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -51.500 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -556.330083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.330083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.941332 (E_RNA) where: Base-Base interactions energy: -411.888 where: short stacking energy: -160.275 Base-Backbone interact. energy: -0.001 local terms energy: -145.052817 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -48.190 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: 8, replica: 1 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -513.306875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.306875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.833814 (E_RNA) where: Base-Base interactions energy: -403.610 where: short stacking energy: -149.917 Base-Backbone interact. energy: 2.610 local terms energy: -112.833321 where: bonds (distance) C4'-P energy: -11.637 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -38.278 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: 9, replica: 7 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -517.477968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.477968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.123107 (E_RNA) where: Base-Base interactions energy: -395.168 where: short stacking energy: -146.090 Base-Backbone interact. energy: 3.528 local terms energy: -126.482215 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -38.131 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: 10, replica: 3 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -449.962555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.962555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.254518 (E_RNA) where: Base-Base interactions energy: -334.623 where: short stacking energy: -120.586 Base-Backbone interact. energy: 1.319 local terms energy: -118.950892 where: bonds (distance) C4'-P energy: -14.551 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -32.278 Dist. restrs. and SS energy: 2.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -602.914476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.914476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.199162 (E_RNA) where: Base-Base interactions energy: -440.100 where: short stacking energy: -171.022 Base-Backbone interact. energy: -0.001 local terms energy: -163.098409 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -48.849 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: 8 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -595.538634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.538634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.417520 (E_RNA) where: Base-Base interactions energy: -437.583 where: short stacking energy: -172.454 Base-Backbone interact. energy: -0.042 local terms energy: -158.793023 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -51.939 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -593.585952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.585952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.004496 (E_RNA) where: Base-Base interactions energy: -427.093 where: short stacking energy: -163.278 Base-Backbone interact. energy: -0.044 local terms energy: -166.867412 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -51.637 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -590.085090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.085090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.313908 (E_RNA) where: Base-Base interactions energy: -438.988 where: short stacking energy: -167.945 Base-Backbone interact. energy: -0.041 local terms energy: -151.699078 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -51.336 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -586.330042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.330042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.631461 (E_RNA) where: Base-Base interactions energy: -429.838 where: short stacking energy: -164.821 Base-Backbone interact. energy: -0.284 local terms energy: -157.498101 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -560.282299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.282299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.431361 (E_RNA) where: Base-Base interactions energy: -412.790 where: short stacking energy: -160.254 Base-Backbone interact. energy: -0.003 local terms energy: -147.847313 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -559.014747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.014747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.246423 (E_RNA) where: Base-Base interactions energy: -414.029 where: short stacking energy: -151.794 Base-Backbone interact. energy: -0.001 local terms energy: -145.216116 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -48.533 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: 8, replica: 1 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -523.339308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.339308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.034335 (E_RNA) where: Base-Base interactions energy: -386.935 where: short stacking energy: -145.884 Base-Backbone interact. energy: 0.659 local terms energy: -137.758186 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -38.845 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: 9, replica: 7 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -501.774464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.774464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.542067 (E_RNA) where: Base-Base interactions energy: -368.319 where: short stacking energy: -130.360 Base-Backbone interact. energy: 0.268 local terms energy: -134.491034 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -37.944 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -455.971014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.971014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.795370 (E_RNA) where: Base-Base interactions energy: -348.493 where: short stacking energy: -118.348 Base-Backbone interact. energy: -0.457 local terms energy: -109.181713 where: bonds (distance) C4'-P energy: -16.477 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -28.148 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.337 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -599.403212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.403212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.755848 (E_RNA) where: Base-Base interactions energy: -440.166 where: short stacking energy: -169.397 Base-Backbone interact. energy: -0.012 local terms energy: -159.578016 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -49.312 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: 4 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -602.013472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.013472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.362204 (E_RNA) where: Base-Base interactions energy: -429.930 where: short stacking energy: -165.001 Base-Backbone interact. energy: -0.083 local terms energy: -172.349006 where: bonds (distance) C4'-P energy: -30.252 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -35.627 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -51.713 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -587.867519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.867519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.206450 (E_RNA) where: Base-Base interactions energy: -434.491 where: short stacking energy: -166.282 Base-Backbone interact. energy: -0.001 local terms energy: -153.713874 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -48.772 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: 6 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -590.929619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.929619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.042817 (E_RNA) where: Base-Base interactions energy: -436.554 where: short stacking energy: -170.515 Base-Backbone interact. energy: -0.003 local terms energy: -154.486094 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -51.814 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: 5, replica: 10 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -572.597386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.597386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.790594 (E_RNA) where: Base-Base interactions energy: -423.509 where: short stacking energy: -165.446 Base-Backbone interact. energy: -0.045 local terms energy: -149.237352 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -49.826 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: 5 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -575.584924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.584924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.156016 (E_RNA) where: Base-Base interactions energy: -421.595 where: short stacking energy: -162.013 Base-Backbone interact. energy: -0.239 local terms energy: -154.321603 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -50.890 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: 337 Temperature: 1.200000 Total energy: -564.677105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.677105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.941032 (E_RNA) where: Base-Base interactions energy: -417.131 where: short stacking energy: -164.560 Base-Backbone interact. energy: -0.280 local terms energy: -147.530681 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -49.459 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: 8, replica: 1 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -522.908470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.908470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.389953 (E_RNA) where: Base-Base interactions energy: -396.169 where: short stacking energy: -149.232 Base-Backbone interact. energy: 2.078 local terms energy: -129.298909 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -38.239 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -494.774396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.774396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.501070 (E_RNA) where: Base-Base interactions energy: -371.797 where: short stacking energy: -141.170 Base-Backbone interact. energy: 1.739 local terms energy: -126.443104 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -37.363 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: 10, replica: 3 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -470.210416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.210416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.637483 (E_RNA) where: Base-Base interactions energy: -357.631 where: short stacking energy: -131.441 Base-Backbone interact. energy: 0.814 local terms energy: -116.820691 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -31.814 Dist. restrs. and SS energy: 3.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -602.883448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.883448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.942928 (E_RNA) where: Base-Base interactions energy: -439.848 where: short stacking energy: -164.957 Base-Backbone interact. energy: -0.158 local terms energy: -162.936826 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -51.131 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -586.378540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.378540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.553686 (E_RNA) where: Base-Base interactions energy: -427.412 where: short stacking energy: -160.793 Base-Backbone interact. energy: -0.056 local terms energy: -159.085528 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -48.335 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: 6 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -596.764562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.764562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.939398 (E_RNA) where: Base-Base interactions energy: -429.581 where: short stacking energy: -169.614 Base-Backbone interact. energy: -0.001 local terms energy: -167.357033 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -591.806413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.806413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.960129 (E_RNA) where: Base-Base interactions energy: -431.271 where: short stacking energy: -160.972 Base-Backbone interact. energy: -0.002 local terms energy: -160.687195 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -576.677501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.677501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.111158 (E_RNA) where: Base-Base interactions energy: -425.524 where: short stacking energy: -166.826 Base-Backbone interact. energy: -0.000 local terms energy: -151.586735 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -51.378 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -567.773956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.773956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.488105 (E_RNA) where: Base-Base interactions energy: -409.771 where: short stacking energy: -158.309 Base-Backbone interact. energy: 0.350 local terms energy: -159.067593 where: bonds (distance) C4'-P energy: -31.003 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -528.192822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.192822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.913005 (E_RNA) where: Base-Base interactions energy: -391.783 where: short stacking energy: -147.256 Base-Backbone interact. energy: -0.827 local terms energy: -136.302716 where: bonds (distance) C4'-P energy: -31.561 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -37.280 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: 2 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -552.045364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.045364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.312301 (E_RNA) where: Base-Base interactions energy: -411.227 where: short stacking energy: -157.222 Base-Backbone interact. energy: -0.001 local terms energy: -141.084199 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -48.177 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: 9, replica: 3 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -493.658979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.658979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.887201 (E_RNA) where: Base-Base interactions energy: -363.780 where: short stacking energy: -136.333 Base-Backbone interact. energy: -0.243 local terms energy: -131.082030 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -38.644 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -509.349332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.349332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.116741 (E_RNA) where: Base-Base interactions energy: -392.610 where: short stacking energy: -139.448 Base-Backbone interact. energy: 1.236 local terms energy: -118.742303 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -18.621 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -36.998 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: 1, replica: 4 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -610.708395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.708395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.787682 (E_RNA) where: Base-Base interactions energy: -442.980 where: short stacking energy: -172.245 Base-Backbone interact. energy: -0.830 local terms energy: -166.978424 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -33.730 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -51.115 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -593.769799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.769799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.918243 (E_RNA) where: Base-Base interactions energy: -437.127 where: short stacking energy: -167.808 Base-Backbone interact. energy: -0.004 local terms energy: -156.787882 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -48.958 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: 3, replica: 9 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -588.285968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.285968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.401605 (E_RNA) where: Base-Base interactions energy: -420.956 where: short stacking energy: -163.803 Base-Backbone interact. energy: -0.008 local terms energy: -167.438250 where: bonds (distance) C4'-P energy: -31.296 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -51.821 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: 4, replica: 5 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -579.315127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.315127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.694715 (E_RNA) where: Base-Base interactions energy: -421.109 where: short stacking energy: -161.822 Base-Backbone interact. energy: -0.002 local terms energy: -158.584316 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -575.558446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.558446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.981761 (E_RNA) where: Base-Base interactions energy: -421.892 where: short stacking energy: -159.045 Base-Backbone interact. energy: -0.067 local terms energy: -154.022816 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -48.919 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: 10 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -566.677318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.677318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.031769 (E_RNA) where: Base-Base interactions energy: -419.391 where: short stacking energy: -160.445 Base-Backbone interact. energy: -0.001 local terms energy: -147.640090 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -48.952 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: 339 Temperature: 1.200000 Total energy: -517.950356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.950356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.726233 (E_RNA) where: Base-Base interactions energy: -386.981 where: short stacking energy: -146.476 Base-Backbone interact. energy: -1.157 local terms energy: -130.589056 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -39.733 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: 8, replica: 2 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -542.356811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.356811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.815256 (E_RNA) where: Base-Base interactions energy: -403.060 where: short stacking energy: -155.427 Base-Backbone interact. energy: -0.312 local terms energy: -140.260626 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -46.720 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -499.524234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.524234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.576773 (E_RNA) where: Base-Base interactions energy: -380.797 where: short stacking energy: -138.426 Base-Backbone interact. energy: -0.370 local terms energy: -123.409067 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -37.552 Dist. restrs. and SS energy: 5.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -490.636735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.636735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.054545 (E_RNA) where: Base-Base interactions energy: -365.224 where: short stacking energy: -139.993 Base-Backbone interact. energy: 2.292 local terms energy: -128.122755 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -36.380 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: 1, replica: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -599.843539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.843539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.179143 (E_RNA) where: Base-Base interactions energy: -434.166 where: short stacking energy: -168.806 Base-Backbone interact. energy: -0.045 local terms energy: -165.969097 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -31.847 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -50.138 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: 4 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -600.625605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.625605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.080992 (E_RNA) where: Base-Base interactions energy: -437.866 where: short stacking energy: -172.426 Base-Backbone interact. energy: -0.157 local terms energy: -163.058565 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -49.671 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: 5 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -589.073983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.073983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.279694 (E_RNA) where: Base-Base interactions energy: -426.762 where: short stacking energy: -162.259 Base-Backbone interact. energy: -0.042 local terms energy: -162.475533 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -581.913820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.913820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.067315 (E_RNA) where: Base-Base interactions energy: -429.999 where: short stacking energy: -164.794 Base-Backbone interact. energy: -0.006 local terms energy: -152.062776 where: bonds (distance) C4'-P energy: -28.770 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -48.520 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: 10 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -572.034104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.034104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.416617 (E_RNA) where: Base-Base interactions energy: -420.596 where: short stacking energy: -161.177 Base-Backbone interact. energy: -0.289 local terms energy: -151.663919 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -567.145312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.145312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.951887 (E_RNA) where: Base-Base interactions energy: -417.277 where: short stacking energy: -153.425 Base-Backbone interact. energy: -0.006 local terms energy: -150.669220 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -51.105 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: 7, replica: 2 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -541.656460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.656460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.740434 (E_RNA) where: Base-Base interactions energy: -398.047 where: short stacking energy: -152.123 Base-Backbone interact. energy: 0.272 local terms energy: -144.964925 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -46.401 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -536.145673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.145673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.278678 (E_RNA) where: Base-Base interactions energy: -400.090 where: short stacking energy: -148.884 Base-Backbone interact. energy: 0.383 local terms energy: -137.571292 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -38.408 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -492.171241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.171241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.516404 (E_RNA) where: Base-Base interactions energy: -367.508 where: short stacking energy: -138.057 Base-Backbone interact. energy: 1.354 local terms energy: -129.362070 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -39.904 Dist. restrs. and SS energy: 3.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -479.215946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.215946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.086312 (E_RNA) where: Base-Base interactions energy: -352.665 where: short stacking energy: -124.087 Base-Backbone interact. energy: 0.144 local terms energy: -128.565144 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -33.033 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: 1, replica: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -603.617399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.617399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.837150 (E_RNA) where: Base-Base interactions energy: -443.682 where: short stacking energy: -179.037 Base-Backbone interact. energy: -0.083 local terms energy: -160.072833 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -51.984 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -596.369236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.369236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.525531 (E_RNA) where: Base-Base interactions energy: -443.489 where: short stacking energy: -169.025 Base-Backbone interact. energy: -0.005 local terms energy: -153.030924 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -593.083193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.083193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.263099 (E_RNA) where: Base-Base interactions energy: -436.597 where: short stacking energy: -173.137 Base-Backbone interact. energy: -0.003 local terms energy: -156.662671 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -582.265860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.265860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.984040 (E_RNA) where: Base-Base interactions energy: -423.890 where: short stacking energy: -165.663 Base-Backbone interact. energy: -0.002 local terms energy: -159.092411 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -51.465 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: 5, replica: 10 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -587.718804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.718804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.069131 (E_RNA) where: Base-Base interactions energy: -431.740 where: short stacking energy: -165.719 Base-Backbone interact. energy: -0.131 local terms energy: -156.940645 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -50.957 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -566.469221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.469221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.672174 (E_RNA) where: Base-Base interactions energy: -416.892 where: short stacking energy: -157.279 Base-Backbone interact. energy: -0.053 local terms energy: -149.727238 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -47.068 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: 341 Temperature: 1.200000 Total energy: -559.712120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.712120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.116520 (E_RNA) where: Base-Base interactions energy: -416.502 where: short stacking energy: -159.447 Base-Backbone interact. energy: -0.021 local terms energy: -143.593007 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -47.023 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -521.752469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.752469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.274483 (E_RNA) where: Base-Base interactions energy: -388.870 where: short stacking energy: -144.401 Base-Backbone interact. energy: 0.072 local terms energy: -133.476365 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -37.289 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: 9, replica: 1 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -503.233552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.233552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.041788 (E_RNA) where: Base-Base interactions energy: -385.245 where: short stacking energy: -140.391 Base-Backbone interact. energy: 9.708 local terms energy: -128.505039 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -18.064 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -38.039 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: 10, replica: 3 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -503.217313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.217313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.467162 (E_RNA) where: Base-Base interactions energy: -380.139 where: short stacking energy: -142.712 Base-Backbone interact. energy: 3.143 local terms energy: -129.472135 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -16.463 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -39.709 Dist. restrs. and SS energy: 3.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -604.764770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.764770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.052494 (E_RNA) where: Base-Base interactions energy: -438.184 where: short stacking energy: -169.255 Base-Backbone interact. energy: -0.002 local terms energy: -166.867431 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -27.805 tors. eta vs tors. theta energy: -51.788 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -593.765453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.765453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.933140 (E_RNA) where: Base-Base interactions energy: -433.345 where: short stacking energy: -167.986 Base-Backbone interact. energy: -0.003 local terms energy: -160.956365 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -51.299 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -593.992354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.992354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.388543 (E_RNA) where: Base-Base interactions energy: -436.304 where: short stacking energy: -171.966 Base-Backbone interact. energy: -0.001 local terms energy: -158.083797 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -50.017 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: 4, replica: 4 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -588.823565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.823565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.028266 (E_RNA) where: Base-Base interactions energy: -434.047 where: short stacking energy: -165.884 Base-Backbone interact. energy: 0.460 local terms energy: -155.441062 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -571.350147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.350147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.891025 (E_RNA) where: Base-Base interactions energy: -417.668 where: short stacking energy: -155.993 Base-Backbone interact. energy: -0.002 local terms energy: -154.221388 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -48.017 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: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -563.669638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.669638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.167287 (E_RNA) where: Base-Base interactions energy: -420.683 where: short stacking energy: -159.102 Base-Backbone interact. energy: -0.001 local terms energy: -143.483238 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -16.182 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -47.325 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -549.342952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.342952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.878695 (E_RNA) where: Base-Base interactions energy: -405.742 where: short stacking energy: -149.760 Base-Backbone interact. energy: -0.162 local terms energy: -144.072124 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -43.750 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -510.778745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.778745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.252580 (E_RNA) where: Base-Base interactions energy: -377.811 where: short stacking energy: -135.246 Base-Backbone interact. energy: 3.585 local terms energy: -138.025791 where: bonds (distance) C4'-P energy: -33.951 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -38.164 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: 3 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -501.443549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.443549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.325952 (E_RNA) where: Base-Base interactions energy: -366.744 where: short stacking energy: -135.710 Base-Backbone interact. energy: 0.519 local terms energy: -138.101463 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -35.871 Dist. restrs. and SS energy: 2.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -484.955382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.955382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.992739 (E_RNA) where: Base-Base interactions energy: -367.383 where: short stacking energy: -139.661 Base-Backbone interact. energy: 1.745 local terms energy: -120.354053 where: bonds (distance) C4'-P energy: -14.488 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -11.123 tors. eta vs tors. theta energy: -39.966 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -605.526284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.526284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.616336 (E_RNA) where: Base-Base interactions energy: -441.220 where: short stacking energy: -169.539 Base-Backbone interact. energy: -0.239 local terms energy: -164.157535 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -33.324 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -591.116147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.116147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.494435 (E_RNA) where: Base-Base interactions energy: -435.626 where: short stacking energy: -169.233 Base-Backbone interact. energy: -0.001 local terms energy: -155.866821 where: bonds (distance) C4'-P energy: -30.281 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -48.540 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: 3, replica: 6 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -587.386563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.386563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.114770 (E_RNA) where: Base-Base interactions energy: -430.202 where: short stacking energy: -161.654 Base-Backbone interact. energy: -0.003 local terms energy: -157.909806 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -26.943 tors. eta vs tors. theta energy: -47.016 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -586.506394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.506394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.933156 (E_RNA) where: Base-Base interactions energy: -425.539 where: short stacking energy: -158.298 Base-Backbone interact. energy: -0.287 local terms energy: -161.107135 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -35.964 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -48.243 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: 8 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -570.912200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.912200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.243066 (E_RNA) where: Base-Base interactions energy: -420.805 where: short stacking energy: -160.113 Base-Backbone interact. energy: -0.031 local terms energy: -150.406944 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -48.095 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: 2 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -554.184352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.184352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.673792 (E_RNA) where: Base-Base interactions energy: -410.776 where: short stacking energy: -153.018 Base-Backbone interact. energy: -0.293 local terms energy: -143.604415 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -45.766 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -561.927479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.927479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.339872 (E_RNA) where: Base-Base interactions energy: -415.982 where: short stacking energy: -167.543 Base-Backbone interact. energy: -0.001 local terms energy: -148.949990 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -48.023 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.593 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -487.092085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.092085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.068584 (E_RNA) where: Base-Base interactions energy: -366.022 where: short stacking energy: -136.111 Base-Backbone interact. energy: 4.478 local terms energy: -130.524545 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -36.439 Dist. restrs. and SS energy: 4.976 (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: 7 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -491.541221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.541221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.404058 (E_RNA) where: Base-Base interactions energy: -373.063 where: short stacking energy: -137.135 Base-Backbone interact. energy: 0.117 local terms energy: -120.458247 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -36.169 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -509.142488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.142488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.607301 (E_RNA) where: Base-Base interactions energy: -375.049 where: short stacking energy: -141.917 Base-Backbone interact. energy: 1.015 local terms energy: -136.573143 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -40.100 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: 1, replica: 5 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -607.946715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.946715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.090986 (E_RNA) where: Base-Base interactions energy: -441.129 where: short stacking energy: -169.493 Base-Backbone interact. energy: 0.018 local terms energy: -166.980293 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -52.039 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -596.862363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.862363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.025675 (E_RNA) where: Base-Base interactions energy: -436.248 where: short stacking energy: -168.947 Base-Backbone interact. energy: -0.004 local terms energy: -160.773900 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -51.285 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: 4 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -587.973278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.973278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.307835 (E_RNA) where: Base-Base interactions energy: -435.568 where: short stacking energy: -172.231 Base-Backbone interact. energy: -0.122 local terms energy: -152.617295 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -52.164 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: 6 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -586.529417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.529417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.719956 (E_RNA) where: Base-Base interactions energy: -425.891 where: short stacking energy: -161.453 Base-Backbone interact. energy: -0.001 local terms energy: -161.099356 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -556.419004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.419004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.733383 (E_RNA) where: Base-Base interactions energy: -409.463 where: short stacking energy: -154.935 Base-Backbone interact. energy: -0.002 local terms energy: -147.269103 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -47.502 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: 6, replica: 8 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -561.029069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.029069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.762444 (E_RNA) where: Base-Base interactions energy: -413.854 where: short stacking energy: -163.508 Base-Backbone interact. energy: -0.508 local terms energy: -147.400435 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -46.217 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: 7, replica: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -557.110676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.110676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.321278 (E_RNA) where: Base-Base interactions energy: -413.458 where: short stacking energy: -163.396 Base-Backbone interact. energy: 1.032 local terms energy: -146.275376 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.380 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -523.588215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.588215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.557508 (E_RNA) where: Base-Base interactions energy: -392.171 where: short stacking energy: -140.637 Base-Backbone interact. energy: -0.563 local terms energy: -131.823604 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -40.949 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -518.558181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.558181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.240067 (E_RNA) where: Base-Base interactions energy: -383.898 where: short stacking energy: -151.443 Base-Backbone interact. energy: -0.226 local terms energy: -136.115574 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -40.131 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -501.787455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.787455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.088483 (E_RNA) where: Base-Base interactions energy: -376.632 where: short stacking energy: -142.002 Base-Backbone interact. energy: -0.651 local terms energy: -129.805600 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -40.914 Dist. restrs. and SS energy: 5.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -603.192490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.192490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.421857 (E_RNA) where: Base-Base interactions energy: -436.910 where: short stacking energy: -166.029 Base-Backbone interact. energy: -0.001 local terms energy: -166.511055 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -51.259 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -595.615887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.615887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.993908 (E_RNA) where: Base-Base interactions energy: -438.460 where: short stacking energy: -166.740 Base-Backbone interact. energy: -0.003 local terms energy: -157.530183 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -32.246 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -47.701 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: 3, replica: 9 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -587.821425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.821425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.194103 (E_RNA) where: Base-Base interactions energy: -427.650 where: short stacking energy: -159.165 Base-Backbone interact. energy: -0.005 local terms energy: -160.539434 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -31.990 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -579.796978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.796978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.936556 (E_RNA) where: Base-Base interactions energy: -428.442 where: short stacking energy: -161.392 Base-Backbone interact. energy: -0.123 local terms energy: -151.371747 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -48.417 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: 2 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -560.129067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.129067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.216340 (E_RNA) where: Base-Base interactions energy: -410.920 where: short stacking energy: -155.544 Base-Backbone interact. energy: -0.002 local terms energy: -149.294139 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -47.904 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: 6, replica: 10 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -554.011674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.011674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.725829 (E_RNA) where: Base-Base interactions energy: -408.198 where: short stacking energy: -157.111 Base-Backbone interact. energy: 1.454 local terms energy: -148.049114 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -48.004 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -554.933174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.933174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.111797 (E_RNA) where: Base-Base interactions energy: -413.188 where: short stacking energy: -161.771 Base-Backbone interact. energy: -0.003 local terms energy: -141.921699 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -47.087 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: 8, replica: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -527.017090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.017090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.856688 (E_RNA) where: Base-Base interactions energy: -398.876 where: short stacking energy: -149.414 Base-Backbone interact. energy: 3.513 local terms energy: -132.493599 where: bonds (distance) C4'-P energy: -13.557 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -42.741 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -500.291353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.291353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.570848 (E_RNA) where: Base-Base interactions energy: -378.052 where: short stacking energy: -142.413 Base-Backbone interact. energy: 2.436 local terms energy: -126.953993 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -35.904 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -480.961648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.961648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.793012 (E_RNA) where: Base-Base interactions energy: -356.635 where: short stacking energy: -135.866 Base-Backbone interact. energy: -0.252 local terms energy: -127.906375 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -38.030 Dist. restrs. and SS energy: 3.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -601.452101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.452101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.016992 (E_RNA) where: Base-Base interactions energy: -436.644 where: short stacking energy: -165.480 Base-Backbone interact. energy: -0.013 local terms energy: -165.360113 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -51.550 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: 4 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -588.288085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.288085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.815388 (E_RNA) where: Base-Base interactions energy: -425.301 where: short stacking energy: -163.211 Base-Backbone interact. energy: -0.002 local terms energy: -163.512485 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -47.813 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: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -590.145981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.145981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.263518 (E_RNA) where: Base-Base interactions energy: -432.229 where: short stacking energy: -164.190 Base-Backbone interact. energy: -0.257 local terms energy: -157.777492 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -50.227 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: 6 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -578.746386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.746386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.860928 (E_RNA) where: Base-Base interactions energy: -432.044 where: short stacking energy: -161.444 Base-Backbone interact. energy: -0.404 local terms energy: -146.449765 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -560.676541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.676541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.171521 (E_RNA) where: Base-Base interactions energy: -409.915 where: short stacking energy: -159.423 Base-Backbone interact. energy: 0.822 local terms energy: -152.102138 where: bonds (distance) C4'-P energy: -31.783 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -47.191 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -565.368605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.368605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.605794 (E_RNA) where: Base-Base interactions energy: -416.415 where: short stacking energy: -156.513 Base-Backbone interact. energy: -0.123 local terms energy: -149.067506 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -49.241 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: 1 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -543.557041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.557041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.243472 (E_RNA) where: Base-Base interactions energy: -409.747 where: short stacking energy: -154.732 Base-Backbone interact. energy: 2.149 local terms energy: -136.645220 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -41.888 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: 8 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -546.473389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.473389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.692343 (E_RNA) where: Base-Base interactions energy: -413.512 where: short stacking energy: -155.921 Base-Backbone interact. energy: -0.007 local terms energy: -133.173823 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -47.433 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: 9, replica: 7 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -486.551195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.551195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.546191 (E_RNA) where: Base-Base interactions energy: -361.790 where: short stacking energy: -134.579 Base-Backbone interact. energy: -0.070 local terms energy: -130.686154 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -39.683 Dist. restrs. and SS energy: 5.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -496.631380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.631380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.350558 (E_RNA) where: Base-Base interactions energy: -368.282 where: short stacking energy: -135.171 Base-Backbone interact. energy: -0.704 local terms energy: -130.846502 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -38.240 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.482 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -607.034673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.034673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.147556 (E_RNA) where: Base-Base interactions energy: -430.754 where: short stacking energy: -169.559 Base-Backbone interact. energy: -0.001 local terms energy: -176.392638 where: bonds (distance) C4'-P energy: -30.001 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -35.961 flat angles P-C4'-P energy: -27.633 tors. eta vs tors. theta energy: -52.080 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: 9 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -603.327743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.327743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.485628 (E_RNA) where: Base-Base interactions energy: -431.653 where: short stacking energy: -172.216 Base-Backbone interact. energy: -0.019 local terms energy: -171.813481 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -27.834 tors. eta vs tors. theta energy: -52.307 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -584.996731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.996731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.321539 (E_RNA) where: Base-Base interactions energy: -429.985 where: short stacking energy: -164.325 Base-Backbone interact. energy: -0.009 local terms energy: -155.327489 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -578.367689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.367689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.494247 (E_RNA) where: Base-Base interactions energy: -430.462 where: short stacking energy: -160.074 Base-Backbone interact. energy: -0.002 local terms energy: -148.823239 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -19.541 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -562.658019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.658019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.264196 (E_RNA) where: Base-Base interactions energy: -425.239 where: short stacking energy: -165.164 Base-Backbone interact. energy: -0.001 local terms energy: -140.020325 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -46.571 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.996 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -547.969437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.969437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.235641 (E_RNA) where: Base-Base interactions energy: -409.979 where: short stacking energy: -156.589 Base-Backbone interact. energy: 0.097 local terms energy: -138.353245 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -38.646 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: 7, replica: 2 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -562.645384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.645384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.748705 (E_RNA) where: Base-Base interactions energy: -406.259 where: short stacking energy: -155.590 Base-Backbone interact. energy: -0.001 local terms energy: -156.488466 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -559.881013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.881013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.926477 (E_RNA) where: Base-Base interactions energy: -410.344 where: short stacking energy: -152.057 Base-Backbone interact. energy: -0.002 local terms energy: -149.580359 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -46.421 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -501.883987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.883987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.138705 (E_RNA) where: Base-Base interactions energy: -379.055 where: short stacking energy: -135.463 Base-Backbone interact. energy: -0.336 local terms energy: -126.748176 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -23.067 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -37.258 Dist. restrs. and SS energy: 4.255 (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: 3 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -493.169636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.169636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.190304 (E_RNA) where: Base-Base interactions energy: -371.626 where: short stacking energy: -132.554 Base-Backbone interact. energy: 1.472 local terms energy: -125.036460 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -17.469 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -40.010 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -604.855097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.855097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.035039 (E_RNA) where: Base-Base interactions energy: -435.984 where: short stacking energy: -165.930 Base-Backbone interact. energy: -0.001 local terms energy: -169.050315 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -51.963 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -598.977677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.977677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.064708 (E_RNA) where: Base-Base interactions energy: -439.294 where: short stacking energy: -166.741 Base-Backbone interact. energy: -0.149 local terms energy: -159.622361 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -46.042 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: 6 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -588.669763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.669763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.147292 (E_RNA) where: Base-Base interactions energy: -423.780 where: short stacking energy: -164.098 Base-Backbone interact. energy: -0.379 local terms energy: -166.889383 where: bonds (distance) C4'-P energy: -32.991 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -29.098 tors. eta vs tors. theta energy: -47.877 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.902 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -589.344966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.344966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.615651 (E_RNA) where: Base-Base interactions energy: -431.810 where: short stacking energy: -164.792 Base-Backbone interact. energy: -0.057 local terms energy: -157.748639 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -48.004 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: 10 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -562.564433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.564433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.930748 (E_RNA) where: Base-Base interactions energy: -412.025 where: short stacking energy: -159.236 Base-Backbone interact. energy: -0.004 local terms energy: -150.901354 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -32.586 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -46.891 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: 6, replica: 1 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -535.438463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.438463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.975563 (E_RNA) where: Base-Base interactions energy: -399.581 where: short stacking energy: -143.237 Base-Backbone interact. energy: 2.385 local terms energy: -138.779184 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -43.050 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: 8 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -564.979415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.979415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.459701 (E_RNA) where: Base-Base interactions energy: -418.383 where: short stacking energy: -161.695 Base-Backbone interact. energy: -0.000 local terms energy: -147.076494 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -47.239 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: 2 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -562.175063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.175063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.325845 (E_RNA) where: Base-Base interactions energy: -402.825 where: short stacking energy: -149.497 Base-Backbone interact. energy: -0.003 local terms energy: -159.498054 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -48.974 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: 9, replica: 7 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -490.586575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.586575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.718925 (E_RNA) where: Base-Base interactions energy: -368.121 where: short stacking energy: -135.821 Base-Backbone interact. energy: 4.288 local terms energy: -129.885693 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -37.791 Dist. restrs. and SS energy: 3.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -495.344432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.344432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.989488 (E_RNA) where: Base-Base interactions energy: -369.193 where: short stacking energy: -136.150 Base-Backbone interact. energy: -0.396 local terms energy: -131.400264 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -38.541 Dist. restrs. and SS energy: 5.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -601.844801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.844801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.202309 (E_RNA) where: Base-Base interactions energy: -439.029 where: short stacking energy: -173.966 Base-Backbone interact. energy: -0.338 local terms energy: -162.835607 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -51.918 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -599.443957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.443957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.708692 (E_RNA) where: Base-Base interactions energy: -438.401 where: short stacking energy: -170.799 Base-Backbone interact. energy: -0.006 local terms energy: -161.301956 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -50.729 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: 9 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -582.902721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.902721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.226049 (E_RNA) where: Base-Base interactions energy: -422.809 where: short stacking energy: -166.820 Base-Backbone interact. energy: -0.217 local terms energy: -160.200629 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -49.260 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: 4 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -574.577704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.577704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.347948 (E_RNA) where: Base-Base interactions energy: -424.016 where: short stacking energy: -168.277 Base-Backbone interact. energy: -0.586 local terms energy: -150.746591 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -47.911 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: 5, replica: 10 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -568.237025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.237025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.711533 (E_RNA) where: Base-Base interactions energy: -419.005 where: short stacking energy: -158.207 Base-Backbone interact. energy: -0.004 local terms energy: -151.502459 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -47.276 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.800 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -579.833004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.833004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.318164 (E_RNA) where: Base-Base interactions energy: -418.001 where: short stacking energy: -163.887 Base-Backbone interact. energy: -0.001 local terms energy: -162.316622 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -35.918 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -48.569 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: 7, replica: 1 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -533.214038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.214038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.769327 (E_RNA) where: Base-Base interactions energy: -403.484 where: short stacking energy: -151.873 Base-Backbone interact. energy: 5.387 local terms energy: -135.672724 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -22.172 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -39.039 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: 8, replica: 2 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -545.969128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.969128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.254438 (E_RNA) where: Base-Base interactions energy: -413.152 where: short stacking energy: -157.041 Base-Backbone interact. energy: -0.103 local terms energy: -134.243189 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -47.122 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.244 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -489.010618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.010618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.451477 (E_RNA) where: Base-Base interactions energy: -372.538 where: short stacking energy: -127.253 Base-Backbone interact. energy: -0.369 local terms energy: -116.543725 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -20.930 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -37.596 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: 10, replica: 3 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -503.754290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.754290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.467434 (E_RNA) where: Base-Base interactions energy: -382.331 where: short stacking energy: -138.804 Base-Backbone interact. energy: 0.038 local terms energy: -124.174632 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -21.499 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -37.989 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -595.211450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.211450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.318735 (E_RNA) where: Base-Base interactions energy: -439.082 where: short stacking energy: -169.940 Base-Backbone interact. energy: -0.002 local terms energy: -157.017688 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -590.143755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.143755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.247975 (E_RNA) where: Base-Base interactions energy: -436.183 where: short stacking energy: -167.471 Base-Backbone interact. energy: -0.010 local terms energy: -154.055086 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -51.231 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: 3, replica: 4 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -582.930905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.930905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.200883 (E_RNA) where: Base-Base interactions energy: -420.882 where: short stacking energy: -158.819 Base-Backbone interact. energy: -0.246 local terms energy: -162.072911 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -31.770 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -48.565 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: 9 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -580.223613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.223613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.680555 (E_RNA) where: Base-Base interactions energy: -429.873 where: short stacking energy: -167.361 Base-Backbone interact. energy: -0.157 local terms energy: -150.650937 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -47.544 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -572.184449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.184449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.351338 (E_RNA) where: Base-Base interactions energy: -419.826 where: short stacking energy: -160.629 Base-Backbone interact. energy: -0.290 local terms energy: -152.234821 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -49.040 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -562.890332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.890332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.310676 (E_RNA) where: Base-Base interactions energy: -416.109 where: short stacking energy: -154.959 Base-Backbone interact. energy: -0.003 local terms energy: -147.198290 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -49.321 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: 7, replica: 2 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -554.722638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.722638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.212342 (E_RNA) where: Base-Base interactions energy: -406.113 where: short stacking energy: -155.642 Base-Backbone interact. energy: -0.012 local terms energy: -149.318435 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -532.814187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.814187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.343579 (E_RNA) where: Base-Base interactions energy: -392.716 where: short stacking energy: -144.882 Base-Backbone interact. energy: 1.015 local terms energy: -141.641981 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -39.092 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -511.057584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.057584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.166079 (E_RNA) where: Base-Base interactions energy: -390.147 where: short stacking energy: -149.067 Base-Backbone interact. energy: 2.472 local terms energy: -126.491146 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -37.948 Dist. restrs. and SS energy: 3.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -462.505691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.505691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.785404 (E_RNA) where: Base-Base interactions energy: -342.525 where: short stacking energy: -127.752 Base-Backbone interact. energy: 3.202 local terms energy: -124.462035 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -37.788 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -605.860415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.860415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.086200 (E_RNA) where: Base-Base interactions energy: -435.146 where: short stacking energy: -166.408 Base-Backbone interact. energy: -0.000 local terms energy: -170.939630 where: bonds (distance) C4'-P energy: -31.331 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -35.844 flat angles P-C4'-P energy: -27.578 tors. eta vs tors. theta energy: -49.985 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: 6 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -593.165068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.165068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.372019 (E_RNA) where: Base-Base interactions energy: -434.656 where: short stacking energy: -169.824 Base-Backbone interact. energy: -0.032 local terms energy: -159.316244 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -50.623 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -592.093471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.093471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.677834 (E_RNA) where: Base-Base interactions energy: -436.683 where: short stacking energy: -171.289 Base-Backbone interact. energy: -0.001 local terms energy: -155.994518 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -585.977725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.977725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.302121 (E_RNA) where: Base-Base interactions energy: -426.997 where: short stacking energy: -166.895 Base-Backbone interact. energy: -0.001 local terms energy: -159.303909 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -50.350 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: 5, replica: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -570.567731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.567731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.232741 (E_RNA) where: Base-Base interactions energy: -411.974 where: short stacking energy: -152.665 Base-Backbone interact. energy: -0.001 local terms energy: -159.257091 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -48.238 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: 6, replica: 10 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -567.856903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.856903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.149508 (E_RNA) where: Base-Base interactions energy: -419.644 where: short stacking energy: -157.201 Base-Backbone interact. energy: -0.001 local terms energy: -150.727945 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.223 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -558.154349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.154349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.612716 (E_RNA) where: Base-Base interactions energy: -416.982 where: short stacking energy: -158.548 Base-Backbone interact. energy: -0.003 local terms energy: -141.628510 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -49.430 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: 1 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -525.229311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.229311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.522451 (E_RNA) where: Base-Base interactions energy: -389.382 where: short stacking energy: -140.290 Base-Backbone interact. energy: 1.397 local terms energy: -137.537827 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -40.888 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: 9, replica: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -482.428154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.428154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.803885 (E_RNA) where: Base-Base interactions energy: -364.827 where: short stacking energy: -133.103 Base-Backbone interact. energy: 1.507 local terms energy: -123.483443 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -10.573 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -36.242 Dist. restrs. and SS energy: 4.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -462.054397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.054397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.146585 (E_RNA) where: Base-Base interactions energy: -343.622 where: short stacking energy: -126.527 Base-Backbone interact. energy: -0.376 local terms energy: -124.149285 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -32.879 Dist. restrs. and SS energy: 6.092 (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: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -600.170437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.170437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.561144 (E_RNA) where: Base-Base interactions energy: -437.046 where: short stacking energy: -164.197 Base-Backbone interact. energy: -0.001 local terms energy: -163.514531 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -32.678 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -48.191 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: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -597.638827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.638827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.847282 (E_RNA) where: Base-Base interactions energy: -439.203 where: short stacking energy: -172.748 Base-Backbone interact. energy: -0.009 local terms energy: -160.116273 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -34.889 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -52.509 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.481 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -599.694249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.694249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.823767 (E_RNA) where: Base-Base interactions energy: -447.239 where: short stacking energy: -169.805 Base-Backbone interact. energy: -0.001 local terms energy: -152.583452 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -50.508 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: 8 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -590.533969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.533969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.850891 (E_RNA) where: Base-Base interactions energy: -430.882 where: short stacking energy: -164.687 Base-Backbone interact. energy: -0.001 local terms energy: -159.967947 where: bonds (distance) C4'-P energy: -29.653 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -51.259 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: 10 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -568.570557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.570557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.698490 (E_RNA) where: Base-Base interactions energy: -409.605 where: short stacking energy: -156.289 Base-Backbone interact. energy: -0.000 local terms energy: -159.093446 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -46.958 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -581.011662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.011662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.477849 (E_RNA) where: Base-Base interactions energy: -431.362 where: short stacking energy: -168.511 Base-Backbone interact. energy: -0.043 local terms energy: -150.073103 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -50.342 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: 7, replica: 2 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -567.787558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.787558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.789114 (E_RNA) where: Base-Base interactions energy: -417.961 where: short stacking energy: -161.497 Base-Backbone interact. energy: -0.002 local terms energy: -150.825969 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -46.553 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: 8, replica: 1 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -524.852605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.852605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.195474 (E_RNA) where: Base-Base interactions energy: -392.870 where: short stacking energy: -152.554 Base-Backbone interact. energy: 0.560 local terms energy: -132.885190 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -35.222 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -490.411035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.411035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.617918 (E_RNA) where: Base-Base interactions energy: -369.492 where: short stacking energy: -133.277 Base-Backbone interact. energy: -0.069 local terms energy: -122.057319 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -36.817 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: 7 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -460.378259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.378259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.045993 (E_RNA) where: Base-Base interactions energy: -333.298 where: short stacking energy: -129.457 Base-Backbone interact. energy: -0.851 local terms energy: -131.897327 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -32.741 Dist. restrs. and SS energy: 5.668 (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: 5 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -602.521214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.521214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.710397 (E_RNA) where: Base-Base interactions energy: -440.913 where: short stacking energy: -173.712 Base-Backbone interact. energy: -0.000 local terms energy: -161.796980 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -34.831 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -595.954168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.954168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.190964 (E_RNA) where: Base-Base interactions energy: -434.448 where: short stacking energy: -166.365 Base-Backbone interact. energy: -0.001 local terms energy: -161.741258 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -47.249 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -590.063466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.063466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.210131 (E_RNA) where: Base-Base interactions energy: -436.427 where: short stacking energy: -168.557 Base-Backbone interact. energy: 0.518 local terms energy: -155.596064 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -51.705 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.295 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -589.117414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.117414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.381307 (E_RNA) where: Base-Base interactions energy: -432.386 where: short stacking energy: -162.025 Base-Backbone interact. energy: -0.084 local terms energy: -156.911100 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -46.358 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: 10 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -575.276769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.276769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.529741 (E_RNA) where: Base-Base interactions energy: -425.471 where: short stacking energy: -164.637 Base-Backbone interact. energy: -0.005 local terms energy: -150.053435 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -46.795 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -565.558876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.558876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.878345 (E_RNA) where: Base-Base interactions energy: -405.776 where: short stacking energy: -157.834 Base-Backbone interact. energy: -0.280 local terms energy: -159.821568 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -48.070 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: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -544.131204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.131204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.575128 (E_RNA) where: Base-Base interactions energy: -412.802 where: short stacking energy: -152.889 Base-Backbone interact. energy: -0.004 local terms energy: -131.768860 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -14.385 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -46.941 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -498.716551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.716551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.626089 (E_RNA) where: Base-Base interactions energy: -392.624 where: short stacking energy: -144.507 Base-Backbone interact. energy: 3.854 local terms energy: -111.855683 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -15.118 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -37.472 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -492.180468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.180468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.577559 (E_RNA) where: Base-Base interactions energy: -370.029 where: short stacking energy: -143.361 Base-Backbone interact. energy: -0.233 local terms energy: -126.316168 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -36.926 Dist. restrs. and SS energy: 4.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -496.277565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.277565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.870884 (E_RNA) where: Base-Base interactions energy: -368.441 where: short stacking energy: -130.871 Base-Backbone interact. energy: 0.667 local terms energy: -130.096597 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -36.125 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -599.126818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.126818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.463102 (E_RNA) where: Base-Base interactions energy: -434.427 where: short stacking energy: -171.752 Base-Backbone interact. energy: -0.256 local terms energy: -164.779714 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -33.022 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -49.854 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: 5 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -603.566518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.566518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.894828 (E_RNA) where: Base-Base interactions energy: -440.963 where: short stacking energy: -170.618 Base-Backbone interact. energy: -0.197 local terms energy: -162.734684 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -51.051 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -588.073173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.073173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.249723 (E_RNA) where: Base-Base interactions energy: -430.223 where: short stacking energy: -163.429 Base-Backbone interact. energy: 0.798 local terms energy: -159.300775 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -582.773764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.773764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.813419 (E_RNA) where: Base-Base interactions energy: -421.288 where: short stacking energy: -165.088 Base-Backbone interact. energy: -0.049 local terms energy: -161.476307 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -587.883666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.883666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.933098 (E_RNA) where: Base-Base interactions energy: -433.974 where: short stacking energy: -162.648 Base-Backbone interact. energy: -0.488 local terms energy: -153.471185 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -48.658 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: 6, replica: 2 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -567.639169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.639169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.852719 (E_RNA) where: Base-Base interactions energy: -415.701 where: short stacking energy: -159.201 Base-Backbone interact. energy: -0.397 local terms energy: -151.911625 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -47.455 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -545.776882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.776882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.099883 (E_RNA) where: Base-Base interactions energy: -412.646 where: short stacking energy: -153.487 Base-Backbone interact. energy: -0.006 local terms energy: -133.448141 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -44.229 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: 8, replica: 3 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -495.681560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.681560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.065323 (E_RNA) where: Base-Base interactions energy: -360.966 where: short stacking energy: -135.885 Base-Backbone interact. energy: -0.256 local terms energy: -135.842689 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -37.562 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -480.859949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.859949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.385767 (E_RNA) where: Base-Base interactions energy: -362.460 where: short stacking energy: -137.928 Base-Backbone interact. energy: -1.124 local terms energy: -119.801428 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -37.080 Dist. restrs. and SS energy: 2.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -496.815224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.815224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.767370 (E_RNA) where: Base-Base interactions energy: -360.538 where: short stacking energy: -136.540 Base-Backbone interact. energy: -0.274 local terms energy: -138.955740 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -37.492 Dist. restrs. and SS energy: 2.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -601.251826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.251826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.580782 (E_RNA) where: Base-Base interactions energy: -436.908 where: short stacking energy: -165.719 Base-Backbone interact. energy: -0.005 local terms energy: -164.667427 where: bonds (distance) C4'-P energy: -33.343 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -47.479 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: 5 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -595.605704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.605704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.811572 (E_RNA) where: Base-Base interactions energy: -430.791 where: short stacking energy: -161.837 Base-Backbone interact. energy: -0.787 local terms energy: -164.774673 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -51.092 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -574.138497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.138497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.516874 (E_RNA) where: Base-Base interactions energy: -420.853 where: short stacking energy: -153.391 Base-Backbone interact. energy: 0.066 local terms energy: -153.729983 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -31.255 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -47.156 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: 8 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -580.028232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.028232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.113071 (E_RNA) where: Base-Base interactions energy: -434.974 where: short stacking energy: -166.316 Base-Backbone interact. energy: -0.005 local terms energy: -145.134846 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -18.444 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -588.076164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.076164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.334951 (E_RNA) where: Base-Base interactions energy: -437.482 where: short stacking energy: -167.736 Base-Backbone interact. energy: -0.005 local terms energy: -150.847934 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -568.518983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.518983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.847868 (E_RNA) where: Base-Base interactions energy: -411.612 where: short stacking energy: -166.137 Base-Backbone interact. energy: -0.075 local terms energy: -157.622808 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -31.787 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -564.455457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.455457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.808486 (E_RNA) where: Base-Base interactions energy: -418.587 where: short stacking energy: -165.642 Base-Backbone interact. energy: -0.002 local terms energy: -147.412937 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -48.321 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.193 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -490.301723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.301723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.030240 (E_RNA) where: Base-Base interactions energy: -362.880 where: short stacking energy: -132.928 Base-Backbone interact. energy: -1.486 local terms energy: -129.664556 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -36.394 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: 3 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -496.508676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.508676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.105371 (E_RNA) where: Base-Base interactions energy: -370.701 where: short stacking energy: -134.549 Base-Backbone interact. energy: -0.164 local terms energy: -128.239862 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -38.934 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: 1 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -478.843190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.843190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.104207 (E_RNA) where: Base-Base interactions energy: -365.038 where: short stacking energy: -132.196 Base-Backbone interact. energy: 0.000 local terms energy: -116.067062 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -17.730 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -34.680 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -599.813278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.813278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.928250 (E_RNA) where: Base-Base interactions energy: -435.228 where: short stacking energy: -164.432 Base-Backbone interact. energy: -0.018 local terms energy: -164.682978 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -52.687 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -595.431060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.431060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.719235 (E_RNA) where: Base-Base interactions energy: -437.092 where: short stacking energy: -167.844 Base-Backbone interact. energy: -0.004 local terms energy: -159.402678 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -52.013 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -587.584972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.584972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.280729 (E_RNA) where: Base-Base interactions energy: -437.791 where: short stacking energy: -169.353 Base-Backbone interact. energy: -0.003 local terms energy: -151.166091 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -587.534399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.534399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.816184 (E_RNA) where: Base-Base interactions energy: -429.994 where: short stacking energy: -164.475 Base-Backbone interact. energy: -0.002 local terms energy: -157.820010 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -51.337 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -581.121016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.121016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.406152 (E_RNA) where: Base-Base interactions energy: -414.860 where: short stacking energy: -161.024 Base-Backbone interact. energy: -0.001 local terms energy: -166.853066 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -556.227356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.227356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.393356 (E_RNA) where: Base-Base interactions energy: -406.121 where: short stacking energy: -155.937 Base-Backbone interact. energy: -0.001 local terms energy: -150.271551 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -47.182 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: 7, replica: 2 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -555.670769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.670769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.404096 (E_RNA) where: Base-Base interactions energy: -411.646 where: short stacking energy: -158.092 Base-Backbone interact. energy: -0.005 local terms energy: -146.918789 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -46.647 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.166 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -509.501101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.501101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.259765 (E_RNA) where: Base-Base interactions energy: -370.745 where: short stacking energy: -140.707 Base-Backbone interact. energy: -1.626 local terms energy: -137.888735 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -37.415 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -498.556608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.556608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.062949 (E_RNA) where: Base-Base interactions energy: -361.425 where: short stacking energy: -137.779 Base-Backbone interact. energy: 0.490 local terms energy: -139.127681 where: bonds (distance) C4'-P energy: -30.370 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -38.974 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: 3 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -488.237646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.237646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.620465 (E_RNA) where: Base-Base interactions energy: -366.392 where: short stacking energy: -133.749 Base-Backbone interact. energy: 2.561 local terms energy: -129.789034 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -17.726 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -39.491 Dist. restrs. and SS energy: 5.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -596.613705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.613705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.731351 (E_RNA) where: Base-Base interactions energy: -432.392 where: short stacking energy: -164.040 Base-Backbone interact. energy: -0.281 local terms energy: -164.057989 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -50.578 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: 6 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -587.996706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.996706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.298520 (E_RNA) where: Base-Base interactions energy: -429.858 where: short stacking energy: -161.722 Base-Backbone interact. energy: -0.041 local terms energy: -158.471913 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -31.350 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -46.879 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -593.029424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.029424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.218736 (E_RNA) where: Base-Base interactions energy: -427.868 where: short stacking energy: -162.467 Base-Backbone interact. energy: -0.122 local terms energy: -165.228459 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -33.431 flat angles C4'-P-C4' energy: -35.202 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -50.360 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: 4, replica: 9 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -575.372436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.372436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.888927 (E_RNA) where: Base-Base interactions energy: -423.238 where: short stacking energy: -159.694 Base-Backbone interact. energy: -0.001 local terms energy: -152.663232 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -569.956852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.956852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.764608 (E_RNA) where: Base-Base interactions energy: -421.521 where: short stacking energy: -163.629 Base-Backbone interact. energy: -0.001 local terms energy: -149.242613 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -571.808203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.808203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.228272 (E_RNA) where: Base-Base interactions energy: -422.463 where: short stacking energy: -159.143 Base-Backbone interact. energy: -0.244 local terms energy: -150.252253 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -46.771 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -564.797324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.797324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.981022 (E_RNA) where: Base-Base interactions energy: -424.554 where: short stacking energy: -159.457 Base-Backbone interact. energy: -0.002 local terms energy: -140.425440 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -18.771 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -47.162 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -506.895463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.895463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.856690 (E_RNA) where: Base-Base interactions energy: -377.761 where: short stacking energy: -136.007 Base-Backbone interact. energy: 0.013 local terms energy: -130.108529 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -24.325 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -35.606 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -502.550599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.550599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.395895 (E_RNA) where: Base-Base interactions energy: -373.561 where: short stacking energy: -136.100 Base-Backbone interact. energy: -0.695 local terms energy: -131.140354 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -42.165 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -480.801323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.801323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.494881 (E_RNA) where: Base-Base interactions energy: -368.546 where: short stacking energy: -137.775 Base-Backbone interact. energy: 0.476 local terms energy: -114.745106 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -11.560 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -37.191 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -600.238909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.238909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.396869 (E_RNA) where: Base-Base interactions energy: -434.569 where: short stacking energy: -168.084 Base-Backbone interact. energy: -0.005 local terms energy: -165.998249 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -51.902 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -586.285288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.285288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.563247 (E_RNA) where: Base-Base interactions energy: -437.030 where: short stacking energy: -167.601 Base-Backbone interact. energy: -0.001 local terms energy: -149.532999 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -47.744 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: 5 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -577.273242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.273242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.500545 (E_RNA) where: Base-Base interactions energy: -413.571 where: short stacking energy: -151.164 Base-Backbone interact. energy: -0.315 local terms energy: -163.670740 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -51.303 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -563.734613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.734613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.505945 (E_RNA) where: Base-Base interactions energy: -430.713 where: short stacking energy: -166.344 Base-Backbone interact. energy: -0.002 local terms energy: -133.790845 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -46.653 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -569.740259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.740259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.320233 (E_RNA) where: Base-Base interactions energy: -413.799 where: short stacking energy: -155.593 Base-Backbone interact. energy: -0.608 local terms energy: -156.380720 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -50.761 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -567.567836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.567836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.946760 (E_RNA) where: Base-Base interactions energy: -414.301 where: short stacking energy: -155.739 Base-Backbone interact. energy: -0.007 local terms energy: -153.638722 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -45.663 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: 7, replica: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -569.730196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.730196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.413175 (E_RNA) where: Base-Base interactions energy: -413.233 where: short stacking energy: -162.415 Base-Backbone interact. energy: -0.124 local terms energy: -157.057015 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -32.599 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -48.078 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -529.268365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.268365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.657445 (E_RNA) where: Base-Base interactions energy: -391.314 where: short stacking energy: -146.817 Base-Backbone interact. energy: -0.042 local terms energy: -138.301706 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -39.533 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: 3 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -498.056028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.056028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.414993 (E_RNA) where: Base-Base interactions energy: -363.444 where: short stacking energy: -128.499 Base-Backbone interact. energy: -0.234 local terms energy: -136.747958 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -38.136 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -492.646293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.646293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.345081 (E_RNA) where: Base-Base interactions energy: -365.356 where: short stacking energy: -127.999 Base-Backbone interact. energy: -1.459 local terms energy: -126.530044 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -36.082 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: 1, replica: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -599.992317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.992317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.337858 (E_RNA) where: Base-Base interactions energy: -434.894 where: short stacking energy: -165.516 Base-Backbone interact. energy: -0.123 local terms energy: -165.321212 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -50.478 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: 5 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -585.987079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.987079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.165094 (E_RNA) where: Base-Base interactions energy: -428.958 where: short stacking energy: -164.571 Base-Backbone interact. energy: -0.211 local terms energy: -156.995814 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -586.361274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.361274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.490510 (E_RNA) where: Base-Base interactions energy: -431.746 where: short stacking energy: -162.904 Base-Backbone interact. energy: -0.002 local terms energy: -154.742757 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -575.590450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.590450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.820867 (E_RNA) where: Base-Base interactions energy: -431.363 where: short stacking energy: -167.516 Base-Backbone interact. energy: -0.001 local terms energy: -145.675571 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -51.126 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.219 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -577.367233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.367233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.613121 (E_RNA) where: Base-Base interactions energy: -425.920 where: short stacking energy: -160.699 Base-Backbone interact. energy: -0.001 local terms energy: -151.691536 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -47.526 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: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -566.458914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.458914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.940465 (E_RNA) where: Base-Base interactions energy: -408.502 where: short stacking energy: -158.892 Base-Backbone interact. energy: -0.123 local terms energy: -158.314510 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -48.733 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: 7, replica: 8 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -562.176814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.176814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.297651 (E_RNA) where: Base-Base interactions energy: -406.012 where: short stacking energy: -154.007 Base-Backbone interact. energy: -0.059 local terms energy: -156.226596 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -49.165 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: 3 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -517.625994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.625994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.084318 (E_RNA) where: Base-Base interactions energy: -377.360 where: short stacking energy: -136.002 Base-Backbone interact. energy: -0.803 local terms energy: -139.921793 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -36.152 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -512.873193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.873193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.414437 (E_RNA) where: Base-Base interactions energy: -387.376 where: short stacking energy: -138.839 Base-Backbone interact. energy: 0.065 local terms energy: -126.103784 where: bonds (distance) C4'-P energy: -29.275 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -39.541 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: 7 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -513.074484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.074484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.725387 (E_RNA) where: Base-Base interactions energy: -393.873 where: short stacking energy: -143.261 Base-Backbone interact. energy: -1.106 local terms energy: -118.747218 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -18.212 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -38.202 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -598.450012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.450012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.592325 (E_RNA) where: Base-Base interactions energy: -435.759 where: short stacking energy: -167.063 Base-Backbone interact. energy: -0.001 local terms energy: -162.831887 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -33.315 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -591.174534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.174534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.532790 (E_RNA) where: Base-Base interactions energy: -430.865 where: short stacking energy: -164.830 Base-Backbone interact. energy: -0.011 local terms energy: -162.472015 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.815 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -583.202082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.202082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.313718 (E_RNA) where: Base-Base interactions energy: -421.793 where: short stacking energy: -156.639 Base-Backbone interact. energy: -0.001 local terms energy: -161.519175 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -27.668 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -577.232662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.232662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.584069 (E_RNA) where: Base-Base interactions energy: -422.439 where: short stacking energy: -160.677 Base-Backbone interact. energy: -0.001 local terms energy: -155.919387 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -45.861 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -583.928228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.928228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.324228 (E_RNA) where: Base-Base interactions energy: -420.481 where: short stacking energy: -160.518 Base-Backbone interact. energy: -0.156 local terms energy: -163.686887 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -566.458422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.458422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.789856 (E_RNA) where: Base-Base interactions energy: -421.627 where: short stacking energy: -158.237 Base-Backbone interact. energy: -0.632 local terms energy: -144.734313 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -565.036681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.036681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.321740 (E_RNA) where: Base-Base interactions energy: -415.574 where: short stacking energy: -163.368 Base-Backbone interact. energy: -0.018 local terms energy: -149.730050 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -48.273 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: 8, replica: 3 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -490.210882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.210882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.942398 (E_RNA) where: Base-Base interactions energy: -357.034 where: short stacking energy: -130.525 Base-Backbone interact. energy: 0.844 local terms energy: -135.752608 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -38.942 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -512.492893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.492893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.920885 (E_RNA) where: Base-Base interactions energy: -388.321 where: short stacking energy: -146.384 Base-Backbone interact. energy: 0.378 local terms energy: -124.978071 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -39.475 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: 1 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -497.559993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.559993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.508015 (E_RNA) where: Base-Base interactions energy: -373.142 where: short stacking energy: -142.221 Base-Backbone interact. energy: 1.998 local terms energy: -129.364382 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -39.025 Dist. restrs. and SS energy: 2.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -601.078157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.078157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.208254 (E_RNA) where: Base-Base interactions energy: -433.185 where: short stacking energy: -165.253 Base-Backbone interact. energy: -0.002 local terms energy: -168.021046 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -34.674 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -591.156709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.156709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.764125 (E_RNA) where: Base-Base interactions energy: -434.157 where: short stacking energy: -169.308 Base-Backbone interact. energy: -0.003 local terms energy: -157.604861 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -50.110 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: 6 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -595.022230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.022230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.080694 (E_RNA) where: Base-Base interactions energy: -431.595 where: short stacking energy: -163.934 Base-Backbone interact. energy: -0.158 local terms energy: -163.327846 where: bonds (distance) C4'-P energy: -30.303 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -48.670 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: 4, replica: 9 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -583.739286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.739286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.110430 (E_RNA) where: Base-Base interactions energy: -433.059 where: short stacking energy: -167.471 Base-Backbone interact. energy: -0.281 local terms energy: -150.770200 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -565.194120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.194120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.779342 (E_RNA) where: Base-Base interactions energy: -425.667 where: short stacking energy: -160.112 Base-Backbone interact. energy: -0.059 local terms energy: -140.964453 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -568.718649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.718649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.034954 (E_RNA) where: Base-Base interactions energy: -421.840 where: short stacking energy: -163.065 Base-Backbone interact. energy: -0.025 local terms energy: -147.170144 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -18.242 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -561.571662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.571662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.822707 (E_RNA) where: Base-Base interactions energy: -416.381 where: short stacking energy: -157.169 Base-Backbone interact. energy: -0.163 local terms energy: -145.279438 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -48.114 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: 3 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -486.071694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.071694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.244518 (E_RNA) where: Base-Base interactions energy: -366.879 where: short stacking energy: -134.107 Base-Backbone interact. energy: -0.321 local terms energy: -122.092537 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -19.382 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -33.858 Dist. restrs. and SS energy: 3.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -509.282191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.282191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.170798 (E_RNA) where: Base-Base interactions energy: -379.115 where: short stacking energy: -143.488 Base-Backbone interact. energy: 3.080 local terms energy: -135.135679 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -35.498 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -488.136698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.136698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.091453 (E_RNA) where: Base-Base interactions energy: -362.946 where: short stacking energy: -136.738 Base-Backbone interact. energy: -0.114 local terms energy: -127.031711 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -33.262 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: 5 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -604.080507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.080507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.127081 (E_RNA) where: Base-Base interactions energy: -439.830 where: short stacking energy: -166.798 Base-Backbone interact. energy: -0.001 local terms energy: -165.038449 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -34.400 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -600.416622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.416622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.524334 (E_RNA) where: Base-Base interactions energy: -445.893 where: short stacking energy: -169.668 Base-Backbone interact. energy: -0.001 local terms energy: -154.630711 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -49.525 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: 3, replica: 9 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -583.966033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.966033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.638141 (E_RNA) where: Base-Base interactions energy: -428.265 where: short stacking energy: -163.934 Base-Backbone interact. energy: -0.001 local terms energy: -156.527446 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -47.640 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -583.714606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.714606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.970330 (E_RNA) where: Base-Base interactions energy: -424.109 where: short stacking energy: -163.186 Base-Backbone interact. energy: -0.006 local terms energy: -160.698035 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -565.449371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.449371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.759701 (E_RNA) where: Base-Base interactions energy: -412.807 where: short stacking energy: -158.028 Base-Backbone interact. energy: -0.142 local terms energy: -152.811257 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -33.278 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -46.903 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -563.873699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.873699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.390576 (E_RNA) where: Base-Base interactions energy: -408.226 where: short stacking energy: -158.461 Base-Backbone interact. energy: -0.000 local terms energy: -156.412499 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -554.919463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.919463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.330006 (E_RNA) where: Base-Base interactions energy: -406.018 where: short stacking energy: -150.713 Base-Backbone interact. energy: -0.010 local terms energy: -149.301917 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -45.905 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: 3 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -521.513890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.513890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.469041 (E_RNA) where: Base-Base interactions energy: -368.621 where: short stacking energy: -139.788 Base-Backbone interact. energy: -1.215 local terms energy: -154.633622 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -42.917 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: 9, replica: 1 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -499.674071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.674071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.137558 (E_RNA) where: Base-Base interactions energy: -365.820 where: short stacking energy: -135.016 Base-Backbone interact. energy: -0.017 local terms energy: -134.300868 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -37.317 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -496.412849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.412849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.734681 (E_RNA) where: Base-Base interactions energy: -374.120 where: short stacking energy: -139.314 Base-Backbone interact. energy: -0.479 local terms energy: -122.135217 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -36.597 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: 1, replica: 5 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -597.338728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.338728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.540982 (E_RNA) where: Base-Base interactions energy: -439.041 where: short stacking energy: -166.231 Base-Backbone interact. energy: -0.125 local terms energy: -158.728360 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -33.084 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -49.146 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -597.087467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.087467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.222227 (E_RNA) where: Base-Base interactions energy: -433.117 where: short stacking energy: -164.194 Base-Backbone interact. energy: -0.000 local terms energy: -164.104431 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -51.288 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -590.733515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.733515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.886995 (E_RNA) where: Base-Base interactions energy: -436.984 where: short stacking energy: -165.000 Base-Backbone interact. energy: -0.001 local terms energy: -153.901633 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -48.375 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: 6 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -588.074293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.074293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.251691 (E_RNA) where: Base-Base interactions energy: -428.206 where: short stacking energy: -166.869 Base-Backbone interact. energy: -0.003 local terms energy: -160.484232 where: bonds (distance) C4'-P energy: -29.809 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -564.012600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.012600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.651439 (E_RNA) where: Base-Base interactions energy: -415.493 where: short stacking energy: -160.600 Base-Backbone interact. energy: -0.423 local terms energy: -148.735690 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -48.565 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: 6, replica: 10 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -566.894834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.894834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.543050 (E_RNA) where: Base-Base interactions energy: -419.991 where: short stacking energy: -165.462 Base-Backbone interact. energy: -0.034 local terms energy: -147.518072 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -48.164 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -562.684505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.684505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.139698 (E_RNA) where: Base-Base interactions energy: -416.412 where: short stacking energy: -156.121 Base-Backbone interact. energy: -0.004 local terms energy: -149.058867 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -47.643 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.335 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -483.763709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.763709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.335357 (E_RNA) where: Base-Base interactions energy: -377.315 where: short stacking energy: -146.151 Base-Backbone interact. energy: -0.589 local terms energy: -109.431231 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -14.072 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -36.874 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: 9, replica: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -501.191958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.191958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.513361 (E_RNA) where: Base-Base interactions energy: -373.912 where: short stacking energy: -136.071 Base-Backbone interact. energy: -1.383 local terms energy: -128.218423 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -36.770 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -511.658573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.658573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.299187 (E_RNA) where: Base-Base interactions energy: -381.218 where: short stacking energy: -137.923 Base-Backbone interact. energy: 0.371 local terms energy: -133.451690 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -37.588 Dist. restrs. and SS energy: 2.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -599.732158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.732158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.971502 (E_RNA) where: Base-Base interactions energy: -442.639 where: short stacking energy: -171.793 Base-Backbone interact. energy: -0.002 local terms energy: -158.142432 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -35.483 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -600.468234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.468234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.813589 (E_RNA) where: Base-Base interactions energy: -438.615 where: short stacking energy: -169.308 Base-Backbone interact. energy: -0.588 local terms energy: -161.610282 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -33.171 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -51.217 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: 3, replica: 4 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -587.062822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.062822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.532278 (E_RNA) where: Base-Base interactions energy: -439.776 where: short stacking energy: -164.660 Base-Backbone interact. energy: -0.004 local terms energy: -147.751863 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -48.926 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: 364 Temperature: 1.050000 Total energy: -578.306555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.306555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.664067 (E_RNA) where: Base-Base interactions energy: -409.008 where: short stacking energy: -156.754 Base-Backbone interact. energy: -0.247 local terms energy: -169.408777 where: bonds (distance) C4'-P energy: -30.869 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -50.582 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: 10 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -572.978607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.978607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.308355 (E_RNA) where: Base-Base interactions energy: -419.015 where: short stacking energy: -163.334 Base-Backbone interact. energy: -0.194 local terms energy: -154.099541 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -32.500 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -49.181 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: 6, replica: 8 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -559.106531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.106531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.519729 (E_RNA) where: Base-Base interactions energy: -406.778 where: short stacking energy: -154.763 Base-Backbone interact. energy: -0.134 local terms energy: -152.608467 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -48.305 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -566.161041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.161041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.732054 (E_RNA) where: Base-Base interactions energy: -420.012 where: short stacking energy: -160.002 Base-Backbone interact. energy: -0.008 local terms energy: -146.712577 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -49.342 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: 8, replica: 1 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -498.747907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.747907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.407114 (E_RNA) where: Base-Base interactions energy: -371.226 where: short stacking energy: -142.366 Base-Backbone interact. energy: 1.927 local terms energy: -133.107855 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -39.285 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: 3 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -494.726371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.726371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.806731 (E_RNA) where: Base-Base interactions energy: -366.850 where: short stacking energy: -142.417 Base-Backbone interact. energy: 0.600 local terms energy: -131.556892 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -38.603 Dist. restrs. and SS energy: 3.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -479.570847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.570847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.586601 (E_RNA) where: Base-Base interactions energy: -356.647 where: short stacking energy: -133.101 Base-Backbone interact. energy: -0.774 local terms energy: -125.165164 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -35.968 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: 1, replica: 5 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -600.600193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.600193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.019201 (E_RNA) where: Base-Base interactions energy: -436.333 where: short stacking energy: -169.818 Base-Backbone interact. energy: -0.001 local terms energy: -164.685499 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -597.674881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.674881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.774339 (E_RNA) where: Base-Base interactions energy: -436.096 where: short stacking energy: -163.270 Base-Backbone interact. energy: -0.141 local terms energy: -161.537642 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -52.185 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -590.881483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.881483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.027353 (E_RNA) where: Base-Base interactions energy: -433.811 where: short stacking energy: -169.828 Base-Backbone interact. energy: -0.002 local terms energy: -157.295879 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -579.854996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.854996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.257908 (E_RNA) where: Base-Base interactions energy: -425.064 where: short stacking energy: -166.122 Base-Backbone interact. energy: -0.005 local terms energy: -155.188831 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -48.648 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: 5, replica: 10 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -569.294107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.294107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.676720 (E_RNA) where: Base-Base interactions energy: -418.437 where: short stacking energy: -158.543 Base-Backbone interact. energy: -0.124 local terms energy: -151.115241 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -46.687 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: 2 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -563.916497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.916497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.467476 (E_RNA) where: Base-Base interactions energy: -413.054 where: short stacking energy: -153.180 Base-Backbone interact. energy: -0.001 local terms energy: -152.064963 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -573.883839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.883839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.180038 (E_RNA) where: Base-Base interactions energy: -418.862 where: short stacking energy: -161.553 Base-Backbone interact. energy: -0.160 local terms energy: -155.157940 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -508.620916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.620916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.657772 (E_RNA) where: Base-Base interactions energy: -369.165 where: short stacking energy: -140.927 Base-Backbone interact. energy: 0.207 local terms energy: -145.339473 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -39.922 Dist. restrs. and SS energy: 5.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -494.527018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.527018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.178785 (E_RNA) where: Base-Base interactions energy: -378.523 where: short stacking energy: -141.687 Base-Backbone interact. energy: 1.824 local terms energy: -119.479239 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -10.253 tors. eta vs tors. theta energy: -37.076 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: 10, replica: 7 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -501.463602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.463602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.326312 (E_RNA) where: Base-Base interactions energy: -380.919 where: short stacking energy: -142.278 Base-Backbone interact. energy: -0.972 local terms energy: -120.434963 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -35.752 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -598.455646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.455646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.831265 (E_RNA) where: Base-Base interactions energy: -435.550 where: short stacking energy: -167.165 Base-Backbone interact. energy: -0.001 local terms energy: -163.279823 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -34.479 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -49.973 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: 5 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -596.157673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.157673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.568578 (E_RNA) where: Base-Base interactions energy: -428.073 where: short stacking energy: -164.067 Base-Backbone interact. energy: -0.156 local terms energy: -168.338801 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -35.640 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -49.485 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: 3, replica: 9 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -595.923113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.923113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.063414 (E_RNA) where: Base-Base interactions energy: -440.211 where: short stacking energy: -171.627 Base-Backbone interact. energy: -0.001 local terms energy: -156.912456 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -52.009 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -577.697390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.697390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.418823 (E_RNA) where: Base-Base interactions energy: -430.322 where: short stacking energy: -170.794 Base-Backbone interact. energy: -0.043 local terms energy: -149.581423 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.528 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -564.816034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.816034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.353238 (E_RNA) where: Base-Base interactions energy: -414.756 where: short stacking energy: -158.695 Base-Backbone interact. energy: -0.001 local terms energy: -151.391658 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -46.977 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -563.616347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.616347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.920143 (E_RNA) where: Base-Base interactions energy: -407.866 where: short stacking energy: -152.639 Base-Backbone interact. energy: -0.006 local terms energy: -156.048428 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -48.334 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: 8 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -560.282807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.282807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.498152 (E_RNA) where: Base-Base interactions energy: -422.669 where: short stacking energy: -160.518 Base-Backbone interact. energy: -0.117 local terms energy: -137.712563 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -49.191 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: 8, replica: 3 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -497.831940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.831940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.862964 (E_RNA) where: Base-Base interactions energy: -372.426 where: short stacking energy: -140.446 Base-Backbone interact. energy: -0.206 local terms energy: -128.231013 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -37.230 Dist. restrs. and SS energy: 3.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -495.067433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.067433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.042333 (E_RNA) where: Base-Base interactions energy: -366.296 where: short stacking energy: -136.015 Base-Backbone interact. energy: 0.707 local terms energy: -131.452819 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -37.968 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -492.428303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.428303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.383192 (E_RNA) where: Base-Base interactions energy: -363.819 where: short stacking energy: -133.148 Base-Backbone interact. energy: -0.388 local terms energy: -133.176249 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -37.566 Dist. restrs. and SS energy: 4.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -597.257327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.257327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.310513 (E_RNA) where: Base-Base interactions energy: -436.120 where: short stacking energy: -164.334 Base-Backbone interact. energy: -0.000 local terms energy: -161.189785 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -595.983787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.983787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.072494 (E_RNA) where: Base-Base interactions energy: -436.642 where: short stacking energy: -167.141 Base-Backbone interact. energy: -0.001 local terms energy: -159.429122 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -590.582328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.582328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.671623 (E_RNA) where: Base-Base interactions energy: -431.367 where: short stacking energy: -163.370 Base-Backbone interact. energy: -0.003 local terms energy: -160.789585 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.488 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -580.100155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.100155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.371145 (E_RNA) where: Base-Base interactions energy: -426.988 where: short stacking energy: -165.614 Base-Backbone interact. energy: -0.003 local terms energy: -153.380103 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -49.570 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: 6 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -579.546164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.546164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.968204 (E_RNA) where: Base-Base interactions energy: -420.663 where: short stacking energy: -164.695 Base-Backbone interact. energy: -0.064 local terms energy: -159.615185 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -49.801 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -565.340948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.340948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.484006 (E_RNA) where: Base-Base interactions energy: -428.849 where: short stacking energy: -164.082 Base-Backbone interact. energy: -0.007 local terms energy: -136.628227 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -46.917 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -560.679593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.679593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.843229 (E_RNA) where: Base-Base interactions energy: -417.603 where: short stacking energy: -156.360 Base-Backbone interact. energy: -0.001 local terms energy: -143.239139 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -49.107 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: 367 Temperature: 1.250000 Total energy: -497.060632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.060632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.019690 (E_RNA) where: Base-Base interactions energy: -369.851 where: short stacking energy: -138.489 Base-Backbone interact. energy: 1.497 local terms energy: -131.665559 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -36.870 Dist. restrs. and SS energy: 2.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -481.099580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.099580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.521890 (E_RNA) where: Base-Base interactions energy: -363.356 where: short stacking energy: -136.066 Base-Backbone interact. energy: -0.419 local terms energy: -121.008859 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -38.869 Dist. restrs. and SS energy: 2.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.263 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -480.761030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.761030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.864735 (E_RNA) where: Base-Base interactions energy: -353.966 where: short stacking energy: -133.241 Base-Backbone interact. energy: -0.714 local terms energy: -130.184820 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -33.182 Dist. restrs. and SS energy: 4.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -602.280496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.280496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.545771 (E_RNA) where: Base-Base interactions energy: -436.414 where: short stacking energy: -169.149 Base-Backbone interact. energy: -0.001 local terms energy: -166.131293 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -50.774 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -598.378714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.378714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.843397 (E_RNA) where: Base-Base interactions energy: -434.000 where: short stacking energy: -170.610 Base-Backbone interact. energy: -0.003 local terms energy: -164.841123 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -51.245 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: 2 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -595.820756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.820756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.125991 (E_RNA) where: Base-Base interactions energy: -437.644 where: short stacking energy: -169.734 Base-Backbone interact. energy: -0.044 local terms energy: -160.207624 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.769 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -582.555024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.555024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.616792 (E_RNA) where: Base-Base interactions energy: -436.103 where: short stacking energy: -166.679 Base-Backbone interact. energy: -0.002 local terms energy: -147.903897 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.392 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -572.131989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.131989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.351965 (E_RNA) where: Base-Base interactions energy: -418.877 where: short stacking energy: -164.874 Base-Backbone interact. energy: -0.016 local terms energy: -153.458768 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -50.491 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: 368 Temperature: 1.150000 Total energy: -575.098720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.098720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.267702 (E_RNA) where: Base-Base interactions energy: -424.136 where: short stacking energy: -162.035 Base-Backbone interact. energy: -0.047 local terms energy: -151.084738 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -52.116 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -561.782664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.782664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.315748 (E_RNA) where: Base-Base interactions energy: -409.784 where: short stacking energy: -153.647 Base-Backbone interact. energy: -0.000 local terms energy: -152.531883 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -50.438 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: 8, replica: 1 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -478.339047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.339047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.382121 (E_RNA) where: Base-Base interactions energy: -352.957 where: short stacking energy: -133.377 Base-Backbone interact. energy: 2.473 local terms energy: -131.897692 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -38.224 Dist. restrs. and SS energy: 4.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -496.024402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.024402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.637460 (E_RNA) where: Base-Base interactions energy: -371.857 where: short stacking energy: -135.529 Base-Backbone interact. energy: 10.625 local terms energy: -140.406093 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -19.473 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -40.139 Dist. restrs. and SS energy: 5.613 (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: 3 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -486.222302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.222302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.904969 (E_RNA) where: Base-Base interactions energy: -370.447 where: short stacking energy: -136.189 Base-Backbone interact. energy: -0.554 local terms energy: -119.904189 where: bonds (distance) C4'-P energy: -15.351 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -36.317 Dist. restrs. and SS energy: 4.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -606.856818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.856818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.902582 (E_RNA) where: Base-Base interactions energy: -441.896 where: short stacking energy: -171.886 Base-Backbone interact. energy: -0.782 local terms energy: -164.224256 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -35.105 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -51.023 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -600.482104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.482104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.513857 (E_RNA) where: Base-Base interactions energy: -434.912 where: short stacking energy: -170.088 Base-Backbone interact. energy: -0.000 local terms energy: -165.601502 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -27.458 tors. eta vs tors. theta energy: -49.630 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: 5 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -600.198040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.198040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.310662 (E_RNA) where: Base-Base interactions energy: -433.433 where: short stacking energy: -168.010 Base-Backbone interact. energy: -0.005 local terms energy: -166.873097 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -51.912 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: 9 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -587.467504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.467504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.989158 (E_RNA) where: Base-Base interactions energy: -429.840 where: short stacking energy: -166.686 Base-Backbone interact. energy: -0.017 local terms energy: -158.132343 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -51.112 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: 8 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -582.123459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.123459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.267719 (E_RNA) where: Base-Base interactions energy: -435.366 where: short stacking energy: -167.835 Base-Backbone interact. energy: -0.160 local terms energy: -146.741298 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -46.827 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: 369 Temperature: 1.150000 Total energy: -572.688841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.688841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.545171 (E_RNA) where: Base-Base interactions energy: -426.011 where: short stacking energy: -163.221 Base-Backbone interact. energy: -0.001 local terms energy: -147.532857 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -558.464779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.464779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.884141 (E_RNA) where: Base-Base interactions energy: -412.638 where: short stacking energy: -162.887 Base-Backbone interact. energy: -0.167 local terms energy: -146.840955 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -48.494 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -505.822481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.822481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.556443 (E_RNA) where: Base-Base interactions energy: -379.685 where: short stacking energy: -143.551 Base-Backbone interact. energy: 2.375 local terms energy: -132.246563 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -40.586 Dist. restrs. and SS energy: 3.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -474.672211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.672211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.752056 (E_RNA) where: Base-Base interactions energy: -356.194 where: short stacking energy: -135.912 Base-Backbone interact. energy: 7.301 local terms energy: -128.859350 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -33.591 Dist. restrs. and SS energy: 3.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -498.614403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.614403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.585012 (E_RNA) where: Base-Base interactions energy: -374.154 where: short stacking energy: -140.865 Base-Backbone interact. energy: 1.337 local terms energy: -130.768057 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -38.641 Dist. restrs. and SS energy: 4.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -604.856650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.856650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.887017 (E_RNA) where: Base-Base interactions energy: -439.841 where: short stacking energy: -174.943 Base-Backbone interact. energy: -0.042 local terms energy: -165.004931 where: bonds (distance) C4'-P energy: -31.703 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -592.765383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.765383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.053333 (E_RNA) where: Base-Base interactions energy: -434.973 where: short stacking energy: -168.616 Base-Backbone interact. energy: -0.002 local terms energy: -158.078064 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -588.855378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.855378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.037252 (E_RNA) where: Base-Base interactions energy: -432.132 where: short stacking energy: -163.302 Base-Backbone interact. energy: -0.003 local terms energy: -156.903865 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -583.293969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.293969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.435438 (E_RNA) where: Base-Base interactions energy: -437.573 where: short stacking energy: -168.029 Base-Backbone interact. energy: -0.241 local terms energy: -146.093115 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -51.505 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -575.877913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.877913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.401783 (E_RNA) where: Base-Base interactions energy: -422.141 where: short stacking energy: -165.571 Base-Backbone interact. energy: -0.021 local terms energy: -154.240577 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -48.463 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: 6, replica: 8 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -572.954499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.954499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.390812 (E_RNA) where: Base-Base interactions energy: -420.273 where: short stacking energy: -161.889 Base-Backbone interact. energy: -0.005 local terms energy: -153.112944 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -50.473 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: 6 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -564.363786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.363786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.756168 (E_RNA) where: Base-Base interactions energy: -415.225 where: short stacking energy: -158.444 Base-Backbone interact. energy: -0.044 local terms energy: -149.949772 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -500.048187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.048187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.385061 (E_RNA) where: Base-Base interactions energy: -372.072 where: short stacking energy: -135.613 Base-Backbone interact. energy: 1.841 local terms energy: -131.154565 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -37.338 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -486.522764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.522764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.835260 (E_RNA) where: Base-Base interactions energy: -362.263 where: short stacking energy: -131.327 Base-Backbone interact. energy: 0.675 local terms energy: -126.247403 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -39.527 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: 10, replica: 1 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -455.520895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.520895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.117838 (E_RNA) where: Base-Base interactions energy: -349.595 where: short stacking energy: -123.445 Base-Backbone interact. energy: 2.756 local terms energy: -111.277958 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -9.618 tors. eta vs tors. theta energy: -31.374 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: 1, replica: 2 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -605.266567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.266567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.536869 (E_RNA) where: Base-Base interactions energy: -442.473 where: short stacking energy: -172.029 Base-Backbone interact. energy: -0.008 local terms energy: -163.055657 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -34.989 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -52.235 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -595.531768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.531768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.139706 (E_RNA) where: Base-Base interactions energy: -436.946 where: short stacking energy: -169.305 Base-Backbone interact. energy: -0.215 local terms energy: -158.978358 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -596.006656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.006656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.436848 (E_RNA) where: Base-Base interactions energy: -437.550 where: short stacking energy: -169.096 Base-Backbone interact. energy: -0.000 local terms energy: -159.160667 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -28.389 tors. eta vs tors. theta energy: -52.926 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -575.756994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.756994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.004857 (E_RNA) where: Base-Base interactions energy: -428.675 where: short stacking energy: -162.859 Base-Backbone interact. energy: 1.039 local terms energy: -148.369329 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -45.778 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -576.194204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.194204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.415416 (E_RNA) where: Base-Base interactions energy: -419.918 where: short stacking energy: -161.791 Base-Backbone interact. energy: -0.006 local terms energy: -156.491410 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -34.738 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -568.642027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.642027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.056388 (E_RNA) where: Base-Base interactions energy: -427.615 where: short stacking energy: -167.730 Base-Backbone interact. energy: -0.043 local terms energy: -141.549991 where: bonds (distance) C4'-P energy: -14.654 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -557.135324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.135324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.606457 (E_RNA) where: Base-Base interactions energy: -417.470 where: short stacking energy: -165.402 Base-Backbone interact. energy: -0.046 local terms energy: -140.090976 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -495.671869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.671869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.456566 (E_RNA) where: Base-Base interactions energy: -369.323 where: short stacking energy: -132.442 Base-Backbone interact. energy: -0.336 local terms energy: -126.797265 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -37.076 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -477.982852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.982852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.874723 (E_RNA) where: Base-Base interactions energy: -355.372 where: short stacking energy: -130.912 Base-Backbone interact. energy: 3.088 local terms energy: -129.591159 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -37.471 Dist. restrs. and SS energy: 3.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -460.580431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.580431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.199305 (E_RNA) where: Base-Base interactions energy: -339.757 where: short stacking energy: -123.983 Base-Backbone interact. energy: -0.773 local terms energy: -123.668525 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -36.085 Dist. restrs. and SS energy: 3.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -606.329840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.329840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.561436 (E_RNA) where: Base-Base interactions energy: -432.886 where: short stacking energy: -167.255 Base-Backbone interact. energy: -0.003 local terms energy: -173.672607 where: bonds (distance) C4'-P energy: -33.790 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -601.910099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.910099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.163572 (E_RNA) where: Base-Base interactions energy: -437.769 where: short stacking energy: -173.243 Base-Backbone interact. energy: -0.003 local terms energy: -164.391425 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -51.394 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: 372 Temperature: 1.000000 Total energy: -609.783635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.783635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.034206 (E_RNA) where: Base-Base interactions energy: -441.233 where: short stacking energy: -173.036 Base-Backbone interact. energy: -0.001 local terms energy: -168.799883 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -32.493 flat angles C4'-P-C4' energy: -35.629 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -50.654 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: 10 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -576.808638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.808638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.637795 (E_RNA) where: Base-Base interactions energy: -424.064 where: short stacking energy: -166.016 Base-Backbone interact. energy: -0.001 local terms energy: -156.081674 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.509 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -574.908795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.908795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.394063 (E_RNA) where: Base-Base interactions energy: -416.203 where: short stacking energy: -159.257 Base-Backbone interact. energy: -0.577 local terms energy: -158.613766 where: bonds (distance) C4'-P energy: -34.352 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -569.668556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.668556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.179354 (E_RNA) where: Base-Base interactions energy: -421.956 where: short stacking energy: -157.862 Base-Backbone interact. energy: -0.850 local terms energy: -147.372846 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -45.691 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: 8 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -568.461158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.461158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.683906 (E_RNA) where: Base-Base interactions energy: -418.100 where: short stacking energy: -158.188 Base-Backbone interact. energy: -0.240 local terms energy: -150.344089 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -51.234 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -515.661797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.661797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.048192 (E_RNA) where: Base-Base interactions energy: -378.504 where: short stacking energy: -135.390 Base-Backbone interact. energy: 2.805 local terms energy: -142.349158 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -31.869 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -40.129 Dist. restrs. and SS energy: 2.386 (S_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: -453.961333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.961333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.629638 (E_RNA) where: Base-Base interactions energy: -329.570 where: short stacking energy: -128.570 Base-Backbone interact. energy: 2.911 local terms energy: -131.970510 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -35.824 Dist. restrs. and SS energy: 4.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -486.961077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.961077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.191997 (E_RNA) where: Base-Base interactions energy: -366.231 where: short stacking energy: -137.258 Base-Backbone interact. energy: 6.288 local terms energy: -128.249388 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -38.073 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -614.497763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.497763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.616037 (E_RNA) where: Base-Base interactions energy: -443.336 where: short stacking energy: -172.825 Base-Backbone interact. energy: -0.001 local terms energy: -171.279145 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -52.141 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -602.909007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.909007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.257294 (E_RNA) where: Base-Base interactions energy: -436.722 where: short stacking energy: -166.837 Base-Backbone interact. energy: -0.001 local terms energy: -166.534749 where: bonds (distance) C4'-P energy: -30.318 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -51.365 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: 373 Temperature: 1.000000 Total energy: -585.027886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.027886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.203614 (E_RNA) where: Base-Base interactions energy: -438.549 where: short stacking energy: -164.473 Base-Backbone interact. energy: -0.002 local terms energy: -146.652390 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -47.319 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: 6 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -586.823489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.823489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.002418 (E_RNA) where: Base-Base interactions energy: -436.336 where: short stacking energy: -164.482 Base-Backbone interact. energy: -0.001 local terms energy: -150.665080 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -46.116 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: 5, replica: 10 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -572.868527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.868527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.980462 (E_RNA) where: Base-Base interactions energy: -423.326 where: short stacking energy: -164.689 Base-Backbone interact. energy: -0.019 local terms energy: -149.634724 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -567.018462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.018462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.287256 (E_RNA) where: Base-Base interactions energy: -410.239 where: short stacking energy: -161.012 Base-Backbone interact. energy: -0.065 local terms energy: -156.983463 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -48.713 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: 7, replica: 5 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -567.484652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.484652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.720006 (E_RNA) where: Base-Base interactions energy: -422.541 where: short stacking energy: -163.734 Base-Backbone interact. energy: -0.051 local terms energy: -145.460724 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -520.867966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.867966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.177948 (E_RNA) where: Base-Base interactions energy: -387.797 where: short stacking energy: -149.125 Base-Backbone interact. energy: -1.243 local terms energy: -133.137361 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -38.293 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: 9, replica: 1 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -454.650933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.650933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.938338 (E_RNA) where: Base-Base interactions energy: -339.146 where: short stacking energy: -114.474 Base-Backbone interact. energy: -0.131 local terms energy: -116.662159 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -6.793 tors. eta vs tors. theta energy: -33.249 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: 10, replica: 3 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -478.224438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.224438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.013183 (E_RNA) where: Base-Base interactions energy: -359.801 where: short stacking energy: -124.456 Base-Backbone interact. energy: 0.555 local terms energy: -119.766896 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -16.831 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -35.129 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: 1, replica: 2 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -607.229497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.229497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.362713 (E_RNA) where: Base-Base interactions energy: -439.661 where: short stacking energy: -170.576 Base-Backbone interact. energy: -0.001 local terms energy: -167.700544 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -36.002 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -51.116 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -595.312453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.312453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.855163 (E_RNA) where: Base-Base interactions energy: -427.818 where: short stacking energy: -167.395 Base-Backbone interact. energy: -0.003 local terms energy: -168.033753 where: bonds (distance) C4'-P energy: -31.545 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -598.005542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.005542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.488448 (E_RNA) where: Base-Base interactions energy: -437.610 where: short stacking energy: -168.319 Base-Backbone interact. energy: -0.003 local terms energy: -160.876131 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -50.511 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: 4, replica: 6 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -586.477666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.477666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.805508 (E_RNA) where: Base-Base interactions energy: -428.360 where: short stacking energy: -165.386 Base-Backbone interact. energy: -0.173 local terms energy: -159.347022 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.074 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -577.722660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.722660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.898080 (E_RNA) where: Base-Base interactions energy: -422.348 where: short stacking energy: -164.165 Base-Backbone interact. energy: -0.041 local terms energy: -155.509137 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -569.184138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.184138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.781950 (E_RNA) where: Base-Base interactions energy: -418.838 where: short stacking energy: -160.349 Base-Backbone interact. energy: -0.004 local terms energy: -150.939223 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -47.856 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -562.851878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.851878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.262717 (E_RNA) where: Base-Base interactions energy: -402.559 where: short stacking energy: -161.979 Base-Backbone interact. energy: -0.008 local terms energy: -160.696302 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -32.376 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -50.084 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: 7 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -523.371224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.371224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.660494 (E_RNA) where: Base-Base interactions energy: -392.247 where: short stacking energy: -144.180 Base-Backbone interact. energy: -1.018 local terms energy: -130.395221 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -35.915 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -483.151492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.151492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.349272 (E_RNA) where: Base-Base interactions energy: -368.117 where: short stacking energy: -131.697 Base-Backbone interact. energy: 1.009 local terms energy: -120.241878 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -16.758 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -40.047 Dist. restrs. and SS energy: 4.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -481.013427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.013427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.249410 (E_RNA) where: Base-Base interactions energy: -354.902 where: short stacking energy: -134.786 Base-Backbone interact. energy: -2.076 local terms energy: -129.270940 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -38.786 Dist. restrs. and SS energy: 5.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -602.131328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.131328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.227011 (E_RNA) where: Base-Base interactions energy: -435.539 where: short stacking energy: -175.426 Base-Backbone interact. energy: -0.281 local terms energy: -167.406418 where: bonds (distance) C4'-P energy: -30.173 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -51.286 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -588.138364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.138364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.486490 (E_RNA) where: Base-Base interactions energy: -430.893 where: short stacking energy: -163.347 Base-Backbone interact. energy: -0.000 local terms energy: -157.592925 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -46.953 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: 9 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -595.945064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.945064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.490361 (E_RNA) where: Base-Base interactions energy: -426.138 where: short stacking energy: -166.123 Base-Backbone interact. energy: -0.002 local terms energy: -170.350002 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -31.776 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -51.565 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: 6 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -587.741089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.741089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.789273 (E_RNA) where: Base-Base interactions energy: -420.873 where: short stacking energy: -154.927 Base-Backbone interact. energy: -0.743 local terms energy: -166.344185 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -51.018 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -579.938665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.938665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.267029 (E_RNA) where: Base-Base interactions energy: -422.294 where: short stacking energy: -167.287 Base-Backbone interact. energy: -0.042 local terms energy: -157.930578 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -50.108 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: 6, replica: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -558.018223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.018223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.290578 (E_RNA) where: Base-Base interactions energy: -409.989 where: short stacking energy: -154.488 Base-Backbone interact. energy: 0.316 local terms energy: -148.618284 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -47.853 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: 10 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -565.275126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.275126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.743665 (E_RNA) where: Base-Base interactions energy: -425.046 where: short stacking energy: -163.281 Base-Backbone interact. energy: -0.036 local terms energy: -140.661468 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -48.339 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: 7 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -528.535526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.535526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.882797 (E_RNA) where: Base-Base interactions energy: -394.913 where: short stacking energy: -147.925 Base-Backbone interact. energy: 1.993 local terms energy: -136.962887 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -37.654 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -496.027789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.027789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.947322 (E_RNA) where: Base-Base interactions energy: -381.689 where: short stacking energy: -140.380 Base-Backbone interact. energy: -0.194 local terms energy: -117.063992 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -37.089 Dist. restrs. and SS energy: 2.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -494.136241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.136241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.238466 (E_RNA) where: Base-Base interactions energy: -363.395 where: short stacking energy: -143.135 Base-Backbone interact. energy: -0.743 local terms energy: -136.100769 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -40.877 Dist. restrs. and SS energy: 6.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -607.457901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.457901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.682941 (E_RNA) where: Base-Base interactions energy: -435.502 where: short stacking energy: -171.514 Base-Backbone interact. energy: -0.575 local terms energy: -171.605928 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -52.447 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: 4 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -587.458816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.458816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.916545 (E_RNA) where: Base-Base interactions energy: -435.902 where: short stacking energy: -169.091 Base-Backbone interact. energy: -0.044 local terms energy: -151.971254 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -603.663691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.663691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.046925 (E_RNA) where: Base-Base interactions energy: -435.910 where: short stacking energy: -171.395 Base-Backbone interact. energy: -0.126 local terms energy: -168.010903 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -51.684 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: 6 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -584.684349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.684349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.912812 (E_RNA) where: Base-Base interactions energy: -432.263 where: short stacking energy: -165.186 Base-Backbone interact. energy: -0.003 local terms energy: -154.550838 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.904 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -569.788431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.788431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.126061 (E_RNA) where: Base-Base interactions energy: -417.866 where: short stacking energy: -162.076 Base-Backbone interact. energy: -0.017 local terms energy: -152.243059 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -49.694 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: 6, replica: 8 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -585.212818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.212818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.800075 (E_RNA) where: Base-Base interactions energy: -428.410 where: short stacking energy: -168.731 Base-Backbone interact. energy: -0.006 local terms energy: -157.384484 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -49.616 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: 7, replica: 7 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -532.278611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.278611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.843818 (E_RNA) where: Base-Base interactions energy: -395.371 where: short stacking energy: -143.728 Base-Backbone interact. energy: -0.271 local terms energy: -137.201442 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -39.443 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: 8, replica: 10 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -563.913956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.913956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.754064 (E_RNA) where: Base-Base interactions energy: -419.666 where: short stacking energy: -163.964 Base-Backbone interact. energy: -0.001 local terms energy: -145.086679 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -535.015143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.015143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.156493 (E_RNA) where: Base-Base interactions energy: -413.301 where: short stacking energy: -158.168 Base-Backbone interact. energy: -0.461 local terms energy: -121.394618 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -40.742 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: 10, replica: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -495.105767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.105767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.984797 (E_RNA) where: Base-Base interactions energy: -374.195 where: short stacking energy: -139.308 Base-Backbone interact. energy: 2.272 local terms energy: -129.061761 where: bonds (distance) C4'-P energy: -29.089 bonds (distance) P-C4' energy: -18.363 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -39.876 Dist. restrs. and SS energy: 5.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -606.940029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.940029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.186589 (E_RNA) where: Base-Base interactions energy: -445.592 where: short stacking energy: -173.985 Base-Backbone interact. energy: -0.360 local terms energy: -161.233959 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -50.255 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: 377 Temperature: 0.950000 Total energy: -604.192164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.192164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.564398 (E_RNA) where: Base-Base interactions energy: -433.455 where: short stacking energy: -169.041 Base-Backbone interact. energy: -0.002 local terms energy: -171.106906 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -28.889 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -585.240358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.240358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.499581 (E_RNA) where: Base-Base interactions energy: -428.501 where: short stacking energy: -164.807 Base-Backbone interact. energy: -0.003 local terms energy: -156.996002 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -34.972 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -575.216855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.216855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.317623 (E_RNA) where: Base-Base interactions energy: -419.557 where: short stacking energy: -164.953 Base-Backbone interact. energy: -0.008 local terms energy: -156.663228 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: 0.101 (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: 5 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -578.093685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.093685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.205608 (E_RNA) where: Base-Base interactions energy: -430.209 where: short stacking energy: -161.537 Base-Backbone interact. energy: -0.006 local terms energy: -147.990906 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -588.629837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.629837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.712146 (E_RNA) where: Base-Base interactions energy: -426.620 where: short stacking energy: -167.022 Base-Backbone interact. energy: -0.008 local terms energy: -162.083666 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -51.555 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -522.318055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.318055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.122682 (E_RNA) where: Base-Base interactions energy: -390.334 where: short stacking energy: -143.428 Base-Backbone interact. energy: -0.936 local terms energy: -131.852677 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -38.099 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -552.264298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.264298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.574588 (E_RNA) where: Base-Base interactions energy: -407.190 where: short stacking energy: -151.595 Base-Backbone interact. energy: -0.677 local terms energy: -144.707784 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -42.914 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: 9, replica: 10 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -555.309052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.309052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.708333 (E_RNA) where: Base-Base interactions energy: -413.920 where: short stacking energy: -163.441 Base-Backbone interact. energy: -0.004 local terms energy: -141.783743 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -32.490 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -46.194 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: 10, replica: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -489.391153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.391153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.111704 (E_RNA) where: Base-Base interactions energy: -376.624 where: short stacking energy: -134.064 Base-Backbone interact. energy: -0.565 local terms energy: -112.921838 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -11.436 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -37.368 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: 1, replica: 9 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -609.234540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.234540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.462763 (E_RNA) where: Base-Base interactions energy: -444.978 where: short stacking energy: -172.570 Base-Backbone interact. energy: -0.001 local terms energy: -164.484373 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -50.395 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -614.844981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.844981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.042801 (E_RNA) where: Base-Base interactions energy: -448.904 where: short stacking energy: -171.621 Base-Backbone interact. energy: -0.004 local terms energy: -166.134691 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -586.875544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.875544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.247727 (E_RNA) where: Base-Base interactions energy: -433.467 where: short stacking energy: -165.709 Base-Backbone interact. energy: -0.043 local terms energy: -153.737973 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -575.494226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.494226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.661041 (E_RNA) where: Base-Base interactions energy: -426.144 where: short stacking energy: -164.052 Base-Backbone interact. energy: 0.080 local terms energy: -149.597219 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -48.105 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: 8 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -579.429799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.429799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.732610 (E_RNA) where: Base-Base interactions energy: -430.312 where: short stacking energy: -165.390 Base-Backbone interact. energy: 1.786 local terms energy: -151.206241 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -564.466202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.466202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.790917 (E_RNA) where: Base-Base interactions energy: -409.833 where: short stacking energy: -152.493 Base-Backbone interact. energy: -0.090 local terms energy: -154.868585 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -540.101166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.101166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.688482 (E_RNA) where: Base-Base interactions energy: -404.007 where: short stacking energy: -152.257 Base-Backbone interact. energy: -1.404 local terms energy: -136.276800 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -41.180 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -516.615229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.615229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.922762 (E_RNA) where: Base-Base interactions energy: -388.453 where: short stacking energy: -142.286 Base-Backbone interact. energy: 0.208 local terms energy: -130.677574 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -38.082 Dist. restrs. and SS energy: 2.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -494.897667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.897667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.897727 (E_RNA) where: Base-Base interactions energy: -375.078 where: short stacking energy: -145.585 Base-Backbone interact. energy: 1.521 local terms energy: -122.340082 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -4.801 tors. eta vs tors. theta energy: -37.759 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -545.715716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.715716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.867593 (E_RNA) where: Base-Base interactions energy: -400.280 where: short stacking energy: -153.538 Base-Backbone interact. energy: -0.027 local terms energy: -145.560863 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -47.322 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: 1, replica: 9 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -610.143731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.143731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.710045 (E_RNA) where: Base-Base interactions energy: -442.610 where: short stacking energy: -172.273 Base-Backbone interact. energy: -0.042 local terms energy: -168.058514 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -50.691 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: 2, replica: 2 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -602.924236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.924236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.316874 (E_RNA) where: Base-Base interactions energy: -438.990 where: short stacking energy: -169.309 Base-Backbone interact. energy: -0.125 local terms energy: -164.202192 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -50.616 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: 379 Temperature: 1.000000 Total energy: -583.183416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.183416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.213212 (E_RNA) where: Base-Base interactions energy: -431.888 where: short stacking energy: -164.991 Base-Backbone interact. energy: -0.001 local terms energy: -151.324360 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -47.370 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -591.139790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.139790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.528189 (E_RNA) where: Base-Base interactions energy: -426.555 where: short stacking energy: -168.427 Base-Backbone interact. energy: -0.004 local terms energy: -164.969778 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -52.272 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -565.220059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.220059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.290189 (E_RNA) where: Base-Base interactions energy: -418.601 where: short stacking energy: -163.673 Base-Backbone interact. energy: -0.083 local terms energy: -146.606389 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -552.580607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.580607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.822054 (E_RNA) where: Base-Base interactions energy: -410.050 where: short stacking energy: -155.243 Base-Backbone interact. energy: -0.283 local terms energy: -142.489101 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -46.162 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -566.452107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.452107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.994661 (E_RNA) where: Base-Base interactions energy: -414.963 where: short stacking energy: -161.640 Base-Backbone interact. energy: -0.152 local terms energy: -151.879828 where: bonds (distance) C4'-P energy: -30.825 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -509.324409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.324409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.367655 (E_RNA) where: Base-Base interactions energy: -379.989 where: short stacking energy: -140.930 Base-Backbone interact. energy: -0.087 local terms energy: -130.291118 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -36.018 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -504.732218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.732218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.935434 (E_RNA) where: Base-Base interactions energy: -384.464 where: short stacking energy: -139.257 Base-Backbone interact. energy: 1.105 local terms energy: -122.575760 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -11.900 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -35.744 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -538.301608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.301608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.950678 (E_RNA) where: Base-Base interactions energy: -399.790 where: short stacking energy: -157.030 Base-Backbone interact. energy: -0.004 local terms energy: -139.156816 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -47.418 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -598.956346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.956346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.043980 (E_RNA) where: Base-Base interactions energy: -434.178 where: short stacking energy: -162.848 Base-Backbone interact. energy: -0.001 local terms energy: -164.864222 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -50.730 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: 2, replica: 9 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -590.021618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.021618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.912184 (E_RNA) where: Base-Base interactions energy: -433.329 where: short stacking energy: -166.858 Base-Backbone interact. energy: -0.170 local terms energy: -157.412765 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -49.779 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: 3, replica: 8 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -596.364118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.364118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.683321 (E_RNA) where: Base-Base interactions energy: -436.571 where: short stacking energy: -166.125 Base-Backbone interact. energy: 0.802 local terms energy: -160.914396 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -52.835 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -580.109116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.109116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.397116 (E_RNA) where: Base-Base interactions energy: -426.314 where: short stacking energy: -163.786 Base-Backbone interact. energy: -0.184 local terms energy: -153.898230 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -570.914134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.914134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.147719 (E_RNA) where: Base-Base interactions energy: -426.131 where: short stacking energy: -162.813 Base-Backbone interact. energy: -0.001 local terms energy: -145.394067 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -560.606092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.606092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.921262 (E_RNA) where: Base-Base interactions energy: -419.222 where: short stacking energy: -157.344 Base-Backbone interact. energy: -0.213 local terms energy: -141.485494 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -47.497 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: 7, replica: 5 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -563.828432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.828432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.888791 (E_RNA) where: Base-Base interactions energy: -418.483 where: short stacking energy: -158.770 Base-Backbone interact. energy: -0.013 local terms energy: -145.392721 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -48.794 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -521.167179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.167179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.051597 (E_RNA) where: Base-Base interactions energy: -390.993 where: short stacking energy: -144.558 Base-Backbone interact. energy: -1.052 local terms energy: -135.143465 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -37.549 Dist. restrs. and SS energy: 5.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -548.607295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.607295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.388957 (E_RNA) where: Base-Base interactions energy: -405.573 where: short stacking energy: -155.649 Base-Backbone interact. energy: -0.001 local terms energy: -144.899021 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.084 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -495.570086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.570086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.374060 (E_RNA) where: Base-Base interactions energy: -367.308 where: short stacking energy: -133.441 Base-Backbone interact. energy: -0.640 local terms energy: -129.425908 where: bonds (distance) C4'-P energy: -13.009 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -39.602 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -607.946552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.946552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.197875 (E_RNA) where: Base-Base interactions energy: -440.629 where: short stacking energy: -171.984 Base-Backbone interact. energy: -0.001 local terms energy: -167.567238 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -32.586 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -51.381 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -602.772855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.772855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.183514 (E_RNA) where: Base-Base interactions energy: -430.640 where: short stacking energy: -167.781 Base-Backbone interact. energy: -0.575 local terms energy: -171.968446 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -35.411 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -53.102 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: 3, replica: 8 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -590.492039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.492039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.903203 (E_RNA) where: Base-Base interactions energy: -429.866 where: short stacking energy: -166.491 Base-Backbone interact. energy: -0.001 local terms energy: -161.036595 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -50.824 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: 6 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -567.286003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.286003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.557838 (E_RNA) where: Base-Base interactions energy: -422.698 where: short stacking energy: -160.686 Base-Backbone interact. energy: -0.004 local terms energy: -144.855749 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -47.262 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -568.748144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.748144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.806755 (E_RNA) where: Base-Base interactions energy: -418.748 where: short stacking energy: -161.249 Base-Backbone interact. energy: -0.000 local terms energy: -150.058927 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -47.420 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -569.280134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.280134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.609499 (E_RNA) where: Base-Base interactions energy: -414.316 where: short stacking energy: -159.755 Base-Backbone interact. energy: -0.002 local terms energy: -155.291680 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -47.820 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: 1 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -539.325625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.325625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.034783 (E_RNA) where: Base-Base interactions energy: -385.618 where: short stacking energy: -149.000 Base-Backbone interact. energy: 0.413 local terms energy: -154.829560 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -45.575 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -554.322414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.322414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.682101 (E_RNA) where: Base-Base interactions energy: -420.501 where: short stacking energy: -159.157 Base-Backbone interact. energy: -0.065 local terms energy: -134.116551 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -13.058 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -510.796459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.796459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.704171 (E_RNA) where: Base-Base interactions energy: -389.804 where: short stacking energy: -143.659 Base-Backbone interact. energy: -0.166 local terms energy: -121.734561 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -36.778 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: 10, replica: 7 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -505.045108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.045108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.514441 (E_RNA) where: Base-Base interactions energy: -375.368 where: short stacking energy: -140.547 Base-Backbone interact. energy: 0.183 local terms energy: -134.329027 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -42.514 Dist. restrs. and SS energy: 4.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -606.808008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.808008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.989417 (E_RNA) where: Base-Base interactions energy: -441.493 where: short stacking energy: -171.289 Base-Backbone interact. energy: -0.000 local terms energy: -165.495863 where: bonds (distance) C4'-P energy: -31.079 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -49.330 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -608.233433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.233433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.509245 (E_RNA) where: Base-Base interactions energy: -437.050 where: short stacking energy: -174.151 Base-Backbone interact. energy: -0.000 local terms energy: -171.459517 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -34.981 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -52.535 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: 6 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -583.711220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.711220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.941433 (E_RNA) where: Base-Base interactions energy: -430.832 where: short stacking energy: -167.127 Base-Backbone interact. energy: -0.004 local terms energy: -153.537141 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -48.031 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -585.286557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.286557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.900342 (E_RNA) where: Base-Base interactions energy: -426.153 where: short stacking energy: -169.752 Base-Backbone interact. energy: -0.007 local terms energy: -159.740214 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -51.799 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: 5, replica: 5 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -576.447134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.447134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.925198 (E_RNA) where: Base-Base interactions energy: -418.704 where: short stacking energy: -161.648 Base-Backbone interact. energy: -0.006 local terms energy: -158.214671 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -47.551 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -559.348438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.348438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.609480 (E_RNA) where: Base-Base interactions energy: -420.937 where: short stacking energy: -158.872 Base-Backbone interact. energy: -0.002 local terms energy: -138.670769 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -47.023 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: 7, replica: 10 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -565.314598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.314598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.503147 (E_RNA) where: Base-Base interactions energy: -424.327 where: short stacking energy: -163.927 Base-Backbone interact. energy: -0.242 local terms energy: -140.933759 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -49.206 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: 8, replica: 1 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -529.600951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.600951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.194047 (E_RNA) where: Base-Base interactions energy: -397.229 where: short stacking energy: -147.851 Base-Backbone interact. energy: -0.390 local terms energy: -132.574426 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -41.585 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: 3 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -514.110269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.110269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.847126 (E_RNA) where: Base-Base interactions energy: -384.817 where: short stacking energy: -142.865 Base-Backbone interact. energy: 2.799 local terms energy: -135.829044 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -38.456 Dist. restrs. and SS energy: 3.737 (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: 7 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -482.253489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.253489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.568746 (E_RNA) where: Base-Base interactions energy: -356.791 where: short stacking energy: -128.588 Base-Backbone interact. energy: -0.352 local terms energy: -126.426684 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -39.146 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: 1, replica: 9 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -605.502842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.502842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.846158 (E_RNA) where: Base-Base interactions energy: -439.756 where: short stacking energy: -173.700 Base-Backbone interact. energy: -0.001 local terms energy: -166.089571 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -33.221 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -51.699 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -597.786398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.786398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.963241 (E_RNA) where: Base-Base interactions energy: -433.119 where: short stacking energy: -167.952 Base-Backbone interact. energy: -0.003 local terms energy: -164.841918 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -32.516 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -50.352 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: 383 Temperature: 1.000000 Total energy: -601.507824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.507824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.668398 (E_RNA) where: Base-Base interactions energy: -441.514 where: short stacking energy: -170.759 Base-Backbone interact. energy: -0.000 local terms energy: -160.154137 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -52.431 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: 8 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -575.039533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.039533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.330290 (E_RNA) where: Base-Base interactions energy: -415.808 where: short stacking energy: -159.094 Base-Backbone interact. energy: -0.006 local terms energy: -159.516554 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -579.521108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.521108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.966987 (E_RNA) where: Base-Base interactions energy: -432.561 where: short stacking energy: -165.351 Base-Backbone interact. energy: -0.284 local terms energy: -147.222429 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -576.303656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.303656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.494234 (E_RNA) where: Base-Base interactions energy: -422.969 where: short stacking energy: -163.301 Base-Backbone interact. energy: -0.008 local terms energy: -153.517580 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -50.098 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: 7, replica: 4 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -556.716819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.716819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.444972 (E_RNA) where: Base-Base interactions energy: -413.555 where: short stacking energy: -161.412 Base-Backbone interact. energy: -0.127 local terms energy: -143.763668 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -513.318702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.318702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.579409 (E_RNA) where: Base-Base interactions energy: -382.097 where: short stacking energy: -143.038 Base-Backbone interact. energy: -0.274 local terms energy: -131.208528 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -38.919 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: 3 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -480.053032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.053032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.169353 (E_RNA) where: Base-Base interactions energy: -357.237 where: short stacking energy: -132.111 Base-Backbone interact. energy: -0.315 local terms energy: -124.616502 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -38.004 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -504.560574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.560574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.091947 (E_RNA) where: Base-Base interactions energy: -380.570 where: short stacking energy: -141.099 Base-Backbone interact. energy: 2.663 local terms energy: -132.185069 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -37.740 Dist. restrs. and SS energy: 5.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -603.947569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.947569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.194395 (E_RNA) where: Base-Base interactions energy: -439.064 where: short stacking energy: -170.546 Base-Backbone interact. energy: -0.002 local terms energy: -165.129129 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -50.822 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: 384 Temperature: 0.950000 Total energy: -596.490075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.490075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.675884 (E_RNA) where: Base-Base interactions energy: -420.683 where: short stacking energy: -158.498 Base-Backbone interact. energy: -0.177 local terms energy: -175.816250 where: bonds (distance) C4'-P energy: -32.970 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -50.284 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: 8 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -586.946220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.946220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.471615 (E_RNA) where: Base-Base interactions energy: -438.074 where: short stacking energy: -166.192 Base-Backbone interact. energy: -0.002 local terms energy: -149.395775 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -579.427123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.427123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.899665 (E_RNA) where: Base-Base interactions energy: -421.473 where: short stacking energy: -158.242 Base-Backbone interact. energy: -0.005 local terms energy: -158.421359 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -48.331 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: 5, replica: 5 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -567.565022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.565022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.349409 (E_RNA) where: Base-Base interactions energy: -419.098 where: short stacking energy: -162.681 Base-Backbone interact. energy: 0.708 local terms energy: -149.958951 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -31.380 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -575.868591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.868591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.001940 (E_RNA) where: Base-Base interactions energy: -424.235 where: short stacking energy: -164.766 Base-Backbone interact. energy: -0.373 local terms energy: -151.394029 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -561.687488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.687488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.947156 (E_RNA) where: Base-Base interactions energy: -414.655 where: short stacking energy: -159.608 Base-Backbone interact. energy: -0.156 local terms energy: -147.135732 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -46.916 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -523.029972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.029972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.625427 (E_RNA) where: Base-Base interactions energy: -394.948 where: short stacking energy: -148.825 Base-Backbone interact. energy: -0.503 local terms energy: -128.173844 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -43.837 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: 7 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -513.355278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.355278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.360617 (E_RNA) where: Base-Base interactions energy: -384.269 where: short stacking energy: -149.036 Base-Backbone interact. energy: 3.873 local terms energy: -134.964819 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -41.911 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -472.185246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.185246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.768141 (E_RNA) where: Base-Base interactions energy: -366.518 where: short stacking energy: -126.337 Base-Backbone interact. energy: -0.045 local terms energy: -106.204370 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -15.363 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -36.079 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -598.204190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.204190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.247962 (E_RNA) where: Base-Base interactions energy: -441.603 where: short stacking energy: -169.573 Base-Backbone interact. energy: -0.003 local terms energy: -157.079796 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -603.493155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.493155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.949756 (E_RNA) where: Base-Base interactions energy: -433.171 where: short stacking energy: -170.596 Base-Backbone interact. energy: -0.157 local terms energy: -170.620835 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -33.729 flat angles C4'-P-C4' energy: -34.807 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -51.426 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: 3, replica: 8 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -587.593505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.593505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.037580 (E_RNA) where: Base-Base interactions energy: -427.324 where: short stacking energy: -166.079 Base-Backbone interact. energy: -0.043 local terms energy: -162.022662 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -51.716 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.352 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -576.280463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.280463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.512814 (E_RNA) where: Base-Base interactions energy: -423.396 where: short stacking energy: -163.266 Base-Backbone interact. energy: -0.014 local terms energy: -153.102965 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -35.408 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -50.136 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: 5, replica: 2 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -573.445046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.445046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.662956 (E_RNA) where: Base-Base interactions energy: -421.238 where: short stacking energy: -162.646 Base-Backbone interact. energy: -0.001 local terms energy: -152.423342 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -48.570 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: 6, replica: 4 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -574.672590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.672590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.964481 (E_RNA) where: Base-Base interactions energy: -423.018 where: short stacking energy: -165.132 Base-Backbone interact. energy: -0.001 local terms energy: -151.945701 where: bonds (distance) C4'-P energy: -35.256 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -23.418 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -50.226 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -562.715464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.715464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.238118 (E_RNA) where: Base-Base interactions energy: -419.411 where: short stacking energy: -161.491 Base-Backbone interact. energy: -0.018 local terms energy: -143.809124 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -46.970 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: 8, replica: 1 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -535.730345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.730345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.726036 (E_RNA) where: Base-Base interactions energy: -402.325 where: short stacking energy: -156.050 Base-Backbone interact. energy: -0.147 local terms energy: -138.253855 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -17.121 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -44.449 Dist. restrs. and SS energy: 4.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -509.286964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.286964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.897419 (E_RNA) where: Base-Base interactions energy: -382.340 where: short stacking energy: -143.403 Base-Backbone interact. energy: -0.385 local terms energy: -128.171898 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -21.647 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -39.236 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -471.708100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.708100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.156395 (E_RNA) where: Base-Base interactions energy: -355.433 where: short stacking energy: -129.996 Base-Backbone interact. energy: 0.248 local terms energy: -117.972180 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -18.208 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -39.369 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -592.356644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.356644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.553216 (E_RNA) where: Base-Base interactions energy: -427.063 where: short stacking energy: -166.383 Base-Backbone interact. energy: 1.283 local terms energy: -166.957958 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.197 (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: 9 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -592.951561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.951561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.322316 (E_RNA) where: Base-Base interactions energy: -424.826 where: short stacking energy: -162.512 Base-Backbone interact. energy: -0.001 local terms energy: -168.494809 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -50.695 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: 8 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -587.690062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.690062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.220973 (E_RNA) where: Base-Base interactions energy: -435.572 where: short stacking energy: -171.287 Base-Backbone interact. energy: 0.050 local terms energy: -153.182721 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -583.027712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.027712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.414657 (E_RNA) where: Base-Base interactions energy: -429.102 where: short stacking energy: -169.050 Base-Backbone interact. energy: -0.007 local terms energy: -154.846164 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -590.420941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.420941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.028246 (E_RNA) where: Base-Base interactions energy: -430.283 where: short stacking energy: -163.073 Base-Backbone interact. energy: -0.041 local terms energy: -160.704255 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -51.678 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -570.195901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.195901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.597215 (E_RNA) where: Base-Base interactions energy: -422.838 where: short stacking energy: -164.007 Base-Backbone interact. energy: -0.160 local terms energy: -147.600151 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -48.164 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: 7, replica: 1 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -557.370436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.370436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.763635 (E_RNA) where: Base-Base interactions energy: -409.929 where: short stacking energy: -159.787 Base-Backbone interact. energy: -0.469 local terms energy: -147.365796 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -45.282 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: 10 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -553.954966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.954966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.318847 (E_RNA) where: Base-Base interactions energy: -400.194 where: short stacking energy: -146.530 Base-Backbone interact. energy: -0.002 local terms energy: -154.123216 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -47.246 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: 9, replica: 7 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -508.986354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.986354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.396526 (E_RNA) where: Base-Base interactions energy: -391.290 where: short stacking energy: -144.826 Base-Backbone interact. energy: -0.150 local terms energy: -118.955884 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -18.708 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -40.438 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -472.702549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.702549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.537788 (E_RNA) where: Base-Base interactions energy: -352.985 where: short stacking energy: -126.304 Base-Backbone interact. energy: 0.902 local terms energy: -126.454510 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -33.409 Dist. restrs. and SS energy: 5.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -596.289016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.289016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.405864 (E_RNA) where: Base-Base interactions energy: -442.064 where: short stacking energy: -170.322 Base-Backbone interact. energy: -0.001 local terms energy: -154.565370 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -596.194436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.194436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.437119 (E_RNA) where: Base-Base interactions energy: -439.242 where: short stacking energy: -172.141 Base-Backbone interact. energy: -0.001 local terms energy: -157.420978 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -51.024 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -590.668942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.668942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.898289 (E_RNA) where: Base-Base interactions energy: -428.970 where: short stacking energy: -166.540 Base-Backbone interact. energy: -0.008 local terms energy: -161.920129 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -51.651 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: 4 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -591.706717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.706717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.958691 (E_RNA) where: Base-Base interactions energy: -435.584 where: short stacking energy: -171.069 Base-Backbone interact. energy: -0.000 local terms energy: -156.374124 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -578.261913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.261913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.760968 (E_RNA) where: Base-Base interactions energy: -423.645 where: short stacking energy: -166.203 Base-Backbone interact. energy: -0.000 local terms energy: -155.116022 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -556.917313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.917313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.233355 (E_RNA) where: Base-Base interactions energy: -418.409 where: short stacking energy: -158.492 Base-Backbone interact. energy: -0.459 local terms energy: -138.757087 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -45.260 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -549.496160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.496160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.847684 (E_RNA) where: Base-Base interactions energy: -417.038 where: short stacking energy: -156.294 Base-Backbone interact. energy: -0.004 local terms energy: -132.805484 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -46.004 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: 7 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -520.759457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.759457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.741080 (E_RNA) where: Base-Base interactions energy: -385.191 where: short stacking energy: -135.955 Base-Backbone interact. energy: -1.373 local terms energy: -136.176477 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -36.812 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -532.841535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.841535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.149209 (E_RNA) where: Base-Base interactions energy: -390.408 where: short stacking energy: -142.511 Base-Backbone interact. energy: -0.001 local terms energy: -142.739473 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -45.349 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: 10, replica: 3 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -497.033320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.033320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.813165 (E_RNA) where: Base-Base interactions energy: -366.010 where: short stacking energy: -137.685 Base-Backbone interact. energy: 0.175 local terms energy: -131.978437 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -37.465 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: 1, replica: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -608.467131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.467131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.866211 (E_RNA) where: Base-Base interactions energy: -435.577 where: short stacking energy: -170.628 Base-Backbone interact. energy: -0.011 local terms energy: -174.365988 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -34.374 flat angles C4'-P-C4' energy: -35.825 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -51.598 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -590.030968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.030968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.238629 (E_RNA) where: Base-Base interactions energy: -425.519 where: short stacking energy: -167.644 Base-Backbone interact. energy: -0.011 local terms energy: -164.714598 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -590.053206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.053206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.391082 (E_RNA) where: Base-Base interactions energy: -432.620 where: short stacking energy: -170.543 Base-Backbone interact. energy: -0.010 local terms energy: -157.761167 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -31.998 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -596.592436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.592436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.716887 (E_RNA) where: Base-Base interactions energy: -427.629 where: short stacking energy: -167.997 Base-Backbone interact. energy: -0.158 local terms energy: -168.929954 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -28.166 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -576.326085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.326085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.630872 (E_RNA) where: Base-Base interactions energy: -418.125 where: short stacking energy: -165.066 Base-Backbone interact. energy: -0.001 local terms energy: -158.504511 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -34.377 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -548.478398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.478398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.021483 (E_RNA) where: Base-Base interactions energy: -404.963 where: short stacking energy: -147.088 Base-Backbone interact. energy: -0.316 local terms energy: -143.742418 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -43.480 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -508.031709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.031709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.247600 (E_RNA) where: Base-Base interactions energy: -387.737 where: short stacking energy: -138.104 Base-Backbone interact. energy: 2.984 local terms energy: -124.494065 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -22.138 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -37.613 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -547.300768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.300768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.697832 (E_RNA) where: Base-Base interactions energy: -408.476 where: short stacking energy: -156.862 Base-Backbone interact. energy: -0.006 local terms energy: -139.215595 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -13.145 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -48.718 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -501.123099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.123099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.731204 (E_RNA) where: Base-Base interactions energy: -366.982 where: short stacking energy: -138.746 Base-Backbone interact. energy: -0.468 local terms energy: -137.281138 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -35.468 Dist. restrs. and SS energy: 3.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -537.349042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.349042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.578693 (E_RNA) where: Base-Base interactions energy: -400.521 where: short stacking energy: -148.139 Base-Backbone interact. energy: -0.125 local terms energy: -136.932830 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -22.250 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -43.040 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: 1, replica: 8 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -601.139497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.139497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.219791 (E_RNA) where: Base-Base interactions energy: -436.360 where: short stacking energy: -169.638 Base-Backbone interact. energy: -0.002 local terms energy: -164.857673 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -51.095 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -594.854704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.854704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.015874 (E_RNA) where: Base-Base interactions energy: -431.757 where: short stacking energy: -168.110 Base-Backbone interact. energy: -0.001 local terms energy: -163.257089 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -50.392 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: 3, replica: 9 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -586.230244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.230244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.508394 (E_RNA) where: Base-Base interactions energy: -434.392 where: short stacking energy: -164.534 Base-Backbone interact. energy: -0.008 local terms energy: -152.108214 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -47.603 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: 4 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -586.051702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.051702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.250939 (E_RNA) where: Base-Base interactions energy: -430.415 where: short stacking energy: -161.314 Base-Backbone interact. energy: -0.000 local terms energy: -155.835964 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -51.206 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: 5 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -573.978295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.978295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.511630 (E_RNA) where: Base-Base interactions energy: -423.650 where: short stacking energy: -162.960 Base-Backbone interact. energy: -0.017 local terms energy: -150.920852 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 0.533 (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: 1 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -550.219834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.219834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.342410 (E_RNA) where: Base-Base interactions energy: -419.143 where: short stacking energy: -152.640 Base-Backbone interact. energy: 0.296 local terms energy: -131.494776 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -45.200 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: 7 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -515.287646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.287646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.064173 (E_RNA) where: Base-Base interactions energy: -382.666 where: short stacking energy: -143.235 Base-Backbone interact. energy: 2.749 local terms energy: -136.147367 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -38.759 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -543.916160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.916160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.655268 (E_RNA) where: Base-Base interactions energy: -400.791 where: short stacking energy: -151.244 Base-Backbone interact. energy: -0.010 local terms energy: -143.854090 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -46.452 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: 9, replica: 3 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -484.919132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.919132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.520837 (E_RNA) where: Base-Base interactions energy: -355.245 where: short stacking energy: -123.748 Base-Backbone interact. energy: 4.174 local terms energy: -135.449373 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -39.307 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -526.985431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.985431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.381312 (E_RNA) where: Base-Base interactions energy: -397.678 where: short stacking energy: -148.307 Base-Backbone interact. energy: -0.283 local terms energy: -129.420861 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -21.142 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -46.102 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: 1, replica: 8 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -600.296950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.296950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.587588 (E_RNA) where: Base-Base interactions energy: -437.041 where: short stacking energy: -166.336 Base-Backbone interact. energy: -0.295 local terms energy: -163.580627 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -51.757 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -603.156007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.156007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.244032 (E_RNA) where: Base-Base interactions energy: -445.770 where: short stacking energy: -171.056 Base-Backbone interact. energy: -0.001 local terms energy: -157.472571 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -51.113 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: 390 Temperature: 1.000000 Total energy: -589.644223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.644223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.880628 (E_RNA) where: Base-Base interactions energy: -434.522 where: short stacking energy: -167.449 Base-Backbone interact. energy: -0.122 local terms energy: -155.236946 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -587.907878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.907878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.438900 (E_RNA) where: Base-Base interactions energy: -423.389 where: short stacking energy: -164.239 Base-Backbone interact. energy: -0.283 local terms energy: -164.766640 where: bonds (distance) C4'-P energy: -30.601 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -573.948212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.948212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.133552 (E_RNA) where: Base-Base interactions energy: -415.030 where: short stacking energy: -155.851 Base-Backbone interact. energy: -0.132 local terms energy: -158.971608 where: bonds (distance) C4'-P energy: -29.681 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -51.257 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: 6, replica: 1 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -549.247218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.247218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.540637 (E_RNA) where: Base-Base interactions energy: -393.254 where: short stacking energy: -153.251 Base-Backbone interact. energy: -0.914 local terms energy: -156.372548 where: bonds (distance) C4'-P energy: -32.001 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -45.520 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -557.363259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.363259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.744961 (E_RNA) where: Base-Base interactions energy: -416.775 where: short stacking energy: -154.426 Base-Backbone interact. energy: -0.024 local terms energy: -140.946097 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -46.266 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -532.367256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.367256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.729773 (E_RNA) where: Base-Base interactions energy: -390.644 where: short stacking energy: -142.596 Base-Backbone interact. energy: 1.711 local terms energy: -144.796664 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -45.009 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -549.602557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.602557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.909269 (E_RNA) where: Base-Base interactions energy: -408.835 where: short stacking energy: -156.043 Base-Backbone interact. energy: -0.165 local terms energy: -140.908710 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -48.093 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: 10, replica: 3 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -477.963450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.963450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.669567 (E_RNA) where: Base-Base interactions energy: -348.509 where: short stacking energy: -128.690 Base-Backbone interact. energy: -0.989 local terms energy: -130.171782 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -35.109 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -614.404052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.404052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.463473 (E_RNA) where: Base-Base interactions energy: -439.800 where: short stacking energy: -174.293 Base-Backbone interact. energy: -0.001 local terms energy: -174.662903 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -33.728 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -50.386 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: 4 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -605.434758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.434758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.813939 (E_RNA) where: Base-Base interactions energy: -444.345 where: short stacking energy: -173.314 Base-Backbone interact. energy: -0.122 local terms energy: -161.347032 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -51.870 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -591.681028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.681028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.279851 (E_RNA) where: Base-Base interactions energy: -428.396 where: short stacking energy: -168.053 Base-Backbone interact. energy: -0.002 local terms energy: -163.882019 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -581.911662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.911662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.492109 (E_RNA) where: Base-Base interactions energy: -428.604 where: short stacking energy: -167.722 Base-Backbone interact. energy: 0.038 local terms energy: -154.409653 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -580.183323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.183323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.587969 (E_RNA) where: Base-Base interactions energy: -418.221 where: short stacking energy: -160.438 Base-Backbone interact. energy: 0.339 local terms energy: -162.706443 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -50.294 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: 2 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -559.718499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.718499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.362412 (E_RNA) where: Base-Base interactions energy: -427.741 where: short stacking energy: -166.583 Base-Backbone interact. energy: -0.004 local terms energy: -132.616861 where: bonds (distance) C4'-P energy: -17.654 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -47.560 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: 1 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -550.716585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.716585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.972822 (E_RNA) where: Base-Base interactions energy: -424.378 where: short stacking energy: -162.786 Base-Backbone interact. energy: -0.241 local terms energy: -126.354128 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -44.250 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: 8, replica: 10 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -543.847287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.847287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.361195 (E_RNA) where: Base-Base interactions energy: -406.188 where: short stacking energy: -161.284 Base-Backbone interact. energy: -0.242 local terms energy: -138.643109 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -47.591 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -530.190706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.190706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.503145 (E_RNA) where: Base-Base interactions energy: -397.717 where: short stacking energy: -151.582 Base-Backbone interact. energy: -0.590 local terms energy: -132.196591 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -40.888 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -469.000408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.000408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.402299 (E_RNA) where: Base-Base interactions energy: -359.646 where: short stacking energy: -132.623 Base-Backbone interact. energy: 1.400 local terms energy: -112.157113 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -13.641 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -35.066 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -609.392123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.392123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.011422 (E_RNA) where: Base-Base interactions energy: -443.254 where: short stacking energy: -173.789 Base-Backbone interact. energy: -0.042 local terms energy: -166.715935 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -50.958 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: 8 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -603.235627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.235627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.392838 (E_RNA) where: Base-Base interactions energy: -436.505 where: short stacking energy: -169.865 Base-Backbone interact. energy: -0.122 local terms energy: -166.916706 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -33.233 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -50.921 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -603.650627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.650627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.844417 (E_RNA) where: Base-Base interactions energy: -440.174 where: short stacking energy: -167.602 Base-Backbone interact. energy: -0.026 local terms energy: -163.645028 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -53.106 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: 5 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -579.924696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.924696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.033126 (E_RNA) where: Base-Base interactions energy: -425.551 where: short stacking energy: -165.697 Base-Backbone interact. energy: -0.156 local terms energy: -154.450512 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -576.871374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.871374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.116199 (E_RNA) where: Base-Base interactions energy: -414.244 where: short stacking energy: -160.898 Base-Backbone interact. energy: -0.094 local terms energy: -162.778672 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -48.603 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: 6, replica: 9 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -577.832378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.832378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.065816 (E_RNA) where: Base-Base interactions energy: -427.076 where: short stacking energy: -163.440 Base-Backbone interact. energy: -0.000 local terms energy: -150.988870 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -549.899070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.899070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.432144 (E_RNA) where: Base-Base interactions energy: -401.029 where: short stacking energy: -150.567 Base-Backbone interact. energy: -0.028 local terms energy: -149.375174 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -49.068 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: 8, replica: 10 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -559.794092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.794092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.166384 (E_RNA) where: Base-Base interactions energy: -410.763 where: short stacking energy: -158.284 Base-Backbone interact. energy: -0.412 local terms energy: -148.990700 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -48.225 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: 9, replica: 7 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -501.921751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.921751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.672183 (E_RNA) where: Base-Base interactions energy: -370.508 where: short stacking energy: -135.159 Base-Backbone interact. energy: -0.456 local terms energy: -131.707711 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -39.949 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: 10, replica: 3 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -471.576122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.576122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.656725 (E_RNA) where: Base-Base interactions energy: -361.219 where: short stacking energy: -132.088 Base-Backbone interact. energy: 0.269 local terms energy: -114.706128 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -21.406 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -36.460 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: 1, replica: 4 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -608.309020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.309020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.324563 (E_RNA) where: Base-Base interactions energy: -437.384 where: short stacking energy: -165.912 Base-Backbone interact. energy: -0.000 local terms energy: -170.939902 where: bonds (distance) C4'-P energy: -29.681 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -50.808 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -596.971176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.971176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.300411 (E_RNA) where: Base-Base interactions energy: -437.162 where: short stacking energy: -170.077 Base-Backbone interact. energy: -0.004 local terms energy: -160.134726 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -50.834 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: 6 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -591.898599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.898599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.030431 (E_RNA) where: Base-Base interactions energy: -441.491 where: short stacking energy: -168.018 Base-Backbone interact. energy: 0.416 local terms energy: -150.955649 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -587.626789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.626789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.085874 (E_RNA) where: Base-Base interactions energy: -426.832 where: short stacking energy: -165.001 Base-Backbone interact. energy: -0.001 local terms energy: -161.252682 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -47.195 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -573.602150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.602150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.005473 (E_RNA) where: Base-Base interactions energy: -424.194 where: short stacking energy: -167.042 Base-Backbone interact. energy: -0.017 local terms energy: -152.356368 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.562 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -573.475242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.475242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.029374 (E_RNA) where: Base-Base interactions energy: -427.169 where: short stacking energy: -164.732 Base-Backbone interact. energy: -0.020 local terms energy: -146.840551 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -47.496 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -560.005772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.005772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.558773 (E_RNA) where: Base-Base interactions energy: -422.654 where: short stacking energy: -162.527 Base-Backbone interact. energy: -0.215 local terms energy: -137.689935 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -47.705 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: 8, replica: 10 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -549.176982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.176982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.743787 (E_RNA) where: Base-Base interactions energy: -404.485 where: short stacking energy: -153.598 Base-Backbone interact. energy: -0.002 local terms energy: -145.257304 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -49.219 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: 9, replica: 7 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -521.984409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.984409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.676250 (E_RNA) where: Base-Base interactions energy: -382.925 where: short stacking energy: -137.961 Base-Backbone interact. energy: 0.149 local terms energy: -140.900552 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -41.473 Dist. restrs. and SS energy: 1.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -500.140185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.140185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.093687 (E_RNA) where: Base-Base interactions energy: -377.471 where: short stacking energy: -137.812 Base-Backbone interact. energy: 2.862 local terms energy: -131.484232 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -38.777 Dist. restrs. and SS energy: 5.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -608.083046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.083046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.220253 (E_RNA) where: Base-Base interactions energy: -442.754 where: short stacking energy: -173.076 Base-Backbone interact. energy: -0.001 local terms energy: -165.465206 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -51.678 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -591.437186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.437186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.958588 (E_RNA) where: Base-Base interactions energy: -442.759 where: short stacking energy: -170.052 Base-Backbone interact. energy: -0.002 local terms energy: -149.198106 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -48.703 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: 3, replica: 2 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -595.099897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.099897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.378647 (E_RNA) where: Base-Base interactions energy: -432.711 where: short stacking energy: -160.064 Base-Backbone interact. energy: -0.005 local terms energy: -162.663213 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -584.738304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.738304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.826390 (E_RNA) where: Base-Base interactions energy: -429.501 where: short stacking energy: -162.772 Base-Backbone interact. energy: -0.001 local terms energy: -155.324984 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -48.326 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -571.990517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.990517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.111436 (E_RNA) where: Base-Base interactions energy: -424.965 where: short stacking energy: -156.241 Base-Backbone interact. energy: -0.001 local terms energy: -147.145815 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -47.839 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: 6, replica: 5 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -549.760377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.760377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.398482 (E_RNA) where: Base-Base interactions energy: -406.618 where: short stacking energy: -153.274 Base-Backbone interact. energy: -0.055 local terms energy: -144.013379 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -45.354 Dist. restrs. and SS energy: 0.638 (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: 9 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -563.761991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.761991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.008941 (E_RNA) where: Base-Base interactions energy: -408.757 where: short stacking energy: -160.825 Base-Backbone interact. energy: -0.005 local terms energy: -155.591504 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -46.033 Dist. restrs. and SS energy: 0.247 (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: 10 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -561.857391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.857391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.141839 (E_RNA) where: Base-Base interactions energy: -419.263 where: short stacking energy: -158.081 Base-Backbone interact. energy: -0.216 local terms energy: -142.662631 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -50.939 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: 9, replica: 3 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -497.934380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.934380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.352216 (E_RNA) where: Base-Base interactions energy: -373.797 where: short stacking energy: -137.946 Base-Backbone interact. energy: -0.480 local terms energy: -127.075530 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -35.999 Dist. restrs. and SS energy: 3.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -504.023088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.023088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.738344 (E_RNA) where: Base-Base interactions energy: -381.903 where: short stacking energy: -142.342 Base-Backbone interact. energy: 1.521 local terms energy: -124.356306 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -18.109 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -41.137 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: 1, replica: 4 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -597.430601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.430601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.877734 (E_RNA) where: Base-Base interactions energy: -435.456 where: short stacking energy: -171.526 Base-Backbone interact. energy: -0.282 local terms energy: -162.139182 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -35.752 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -51.513 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: 2, replica: 2 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -598.405875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.405875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.498261 (E_RNA) where: Base-Base interactions energy: -437.451 where: short stacking energy: -161.582 Base-Backbone interact. energy: -0.009 local terms energy: -161.037424 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -52.582 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -590.940686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.940686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.040853 (E_RNA) where: Base-Base interactions energy: -435.515 where: short stacking energy: -167.521 Base-Backbone interact. energy: -0.001 local terms energy: -155.525135 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -578.452890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.452890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.757649 (E_RNA) where: Base-Base interactions energy: -425.655 where: short stacking energy: -164.560 Base-Backbone interact. energy: -0.021 local terms energy: -153.082015 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -576.296998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.296998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.419586 (E_RNA) where: Base-Base interactions energy: -431.126 where: short stacking energy: -164.193 Base-Backbone interact. energy: -0.122 local terms energy: -145.171749 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -48.134 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: 9 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -572.450023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.450023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.960835 (E_RNA) where: Base-Base interactions energy: -415.785 where: short stacking energy: -159.986 Base-Backbone interact. energy: -0.001 local terms energy: -157.174829 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -49.928 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: 5 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -559.867239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.867239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.784241 (E_RNA) where: Base-Base interactions energy: -414.349 where: short stacking energy: -160.001 Base-Backbone interact. energy: -0.012 local terms energy: -146.422616 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -48.492 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: 10 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -566.438316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.438316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.897037 (E_RNA) where: Base-Base interactions energy: -421.057 where: short stacking energy: -162.121 Base-Backbone interact. energy: -0.042 local terms energy: -146.037163 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -47.369 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -498.903880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.903880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.496322 (E_RNA) where: Base-Base interactions energy: -360.759 where: short stacking energy: -131.703 Base-Backbone interact. energy: -0.436 local terms energy: -138.301318 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -36.077 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: 10, replica: 7 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -495.348696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.348696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.246485 (E_RNA) where: Base-Base interactions energy: -378.763 where: short stacking energy: -137.328 Base-Backbone interact. energy: 1.387 local terms energy: -119.870249 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -11.364 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -38.879 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -607.465192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.465192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.816492 (E_RNA) where: Base-Base interactions energy: -441.249 where: short stacking energy: -163.680 Base-Backbone interact. energy: -0.000 local terms energy: -166.566921 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -49.500 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: 2, replica: 2 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -597.887904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.887904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.353749 (E_RNA) where: Base-Base interactions energy: -442.928 where: short stacking energy: -170.604 Base-Backbone interact. energy: -0.008 local terms energy: -155.417223 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -34.876 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -51.075 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: 3, replica: 1 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -584.595870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.595870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.887947 (E_RNA) where: Base-Base interactions energy: -442.608 where: short stacking energy: -168.692 Base-Backbone interact. energy: -0.001 local terms energy: -142.278298 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -50.198 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: 4, replica: 8 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -582.652631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.652631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.832324 (E_RNA) where: Base-Base interactions energy: -424.293 where: short stacking energy: -164.457 Base-Backbone interact. energy: -0.124 local terms energy: -158.415121 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -51.214 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: 396 Temperature: 1.100000 Total energy: -575.406713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.406713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.842511 (E_RNA) where: Base-Base interactions energy: -425.058 where: short stacking energy: -157.533 Base-Backbone interact. energy: -0.170 local terms energy: -150.613985 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -47.456 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: 6 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -569.973068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.973068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.978569 (E_RNA) where: Base-Base interactions energy: -420.170 where: short stacking energy: -162.181 Base-Backbone interact. energy: -0.367 local terms energy: -150.441760 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -47.722 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -554.534803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.534803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.925420 (E_RNA) where: Base-Base interactions energy: -416.680 where: short stacking energy: -163.387 Base-Backbone interact. energy: -0.122 local terms energy: -138.152824 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -48.094 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -550.068703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.068703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.548415 (E_RNA) where: Base-Base interactions energy: -406.465 where: short stacking energy: -154.095 Base-Backbone interact. energy: -0.464 local terms energy: -145.228918 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.610 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -517.328961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.328961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.180476 (E_RNA) where: Base-Base interactions energy: -395.770 where: short stacking energy: -145.414 Base-Backbone interact. energy: -0.013 local terms energy: -122.397439 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -13.873 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -38.364 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: 10, replica: 3 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -491.922523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.922523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.951921 (E_RNA) where: Base-Base interactions energy: -374.729 where: short stacking energy: -133.682 Base-Backbone interact. energy: -0.604 local terms energy: -117.618800 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -18.348 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -37.547 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: 1, replica: 4 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -613.631415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.631415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.759722 (E_RNA) where: Base-Base interactions energy: -447.035 where: short stacking energy: -171.483 Base-Backbone interact. energy: -0.042 local terms energy: -166.683209 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -51.604 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -595.539073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.539073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.716030 (E_RNA) where: Base-Base interactions energy: -432.915 where: short stacking energy: -165.266 Base-Backbone interact. energy: 0.442 local terms energy: -163.243314 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -33.574 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -49.081 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: 397 Temperature: 1.000000 Total energy: -596.877589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.877589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.972101 (E_RNA) where: Base-Base interactions energy: -430.634 where: short stacking energy: -164.477 Base-Backbone interact. energy: -0.003 local terms energy: -166.335098 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -50.628 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: 9 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -594.099275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.099275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.479201 (E_RNA) where: Base-Base interactions energy: -434.569 where: short stacking energy: -166.490 Base-Backbone interact. energy: -0.631 local terms energy: -159.531505 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -51.193 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -577.429753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.429753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.603721 (E_RNA) where: Base-Base interactions energy: -425.506 where: short stacking energy: -166.630 Base-Backbone interact. energy: -0.041 local terms energy: -152.056619 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -574.698049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.698049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.846140 (E_RNA) where: Base-Base interactions energy: -422.759 where: short stacking energy: -160.391 Base-Backbone interact. energy: -0.041 local terms energy: -152.045687 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -49.728 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: 10 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -564.132154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.132154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.622025 (E_RNA) where: Base-Base interactions energy: -408.636 where: short stacking energy: -149.335 Base-Backbone interact. energy: -0.075 local terms energy: -155.910832 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -47.015 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: 8, replica: 5 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -551.235719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.235719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.007957 (E_RNA) where: Base-Base interactions energy: -401.725 where: short stacking energy: -158.980 Base-Backbone interact. energy: 0.424 local terms energy: -151.450245 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -47.879 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -516.512242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.512242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.031640 (E_RNA) where: Base-Base interactions energy: -388.813 where: short stacking energy: -148.078 Base-Backbone interact. energy: -1.121 local terms energy: -127.098140 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -23.408 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -38.981 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: 10, replica: 3 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -496.907959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.907959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.555847 (E_RNA) where: Base-Base interactions energy: -362.171 where: short stacking energy: -128.588 Base-Backbone interact. energy: -0.275 local terms energy: -135.110124 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -38.921 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: 1, replica: 4 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -606.271742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.271742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.445867 (E_RNA) where: Base-Base interactions energy: -435.066 where: short stacking energy: -167.410 Base-Backbone interact. energy: -0.494 local terms energy: -170.885966 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -50.694 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: 1 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -586.056878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.056878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.332761 (E_RNA) where: Base-Base interactions energy: -428.892 where: short stacking energy: -167.993 Base-Backbone interact. energy: -0.003 local terms energy: -157.437831 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -51.511 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: 9 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -596.513814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.513814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.154782 (E_RNA) where: Base-Base interactions energy: -437.148 where: short stacking energy: -166.739 Base-Backbone interact. energy: -0.001 local terms energy: -160.005103 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -50.919 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: 4, replica: 2 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -585.769256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.769256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.333123 (E_RNA) where: Base-Base interactions energy: -428.636 where: short stacking energy: -163.954 Base-Backbone interact. energy: -0.065 local terms energy: -157.632778 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -51.074 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -582.682321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.682321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.204070 (E_RNA) where: Base-Base interactions energy: -429.511 where: short stacking energy: -165.591 Base-Backbone interact. energy: -0.041 local terms energy: -153.652161 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -49.309 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: 6 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -567.100705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.100705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.323828 (E_RNA) where: Base-Base interactions energy: -409.210 where: short stacking energy: -162.022 Base-Backbone interact. energy: -0.134 local terms energy: -158.979720 where: bonds (distance) C4'-P energy: -30.161 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -574.517719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.517719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.838878 (E_RNA) where: Base-Base interactions energy: -418.865 where: short stacking energy: -163.471 Base-Backbone interact. energy: -0.603 local terms energy: -155.370913 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -48.847 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: 8, replica: 10 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -555.033479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.033479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.470440 (E_RNA) where: Base-Base interactions energy: -413.459 where: short stacking energy: -156.554 Base-Backbone interact. energy: -0.001 local terms energy: -144.168795 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.158 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -518.653913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.653913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.158536 (E_RNA) where: Base-Base interactions energy: -399.626 where: short stacking energy: -145.602 Base-Backbone interact. energy: -0.972 local terms energy: -119.561081 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -6.766 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -40.858 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -485.716382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.716382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.608374 (E_RNA) where: Base-Base interactions energy: -354.143 where: short stacking energy: -133.342 Base-Backbone interact. energy: -0.295 local terms energy: -134.171153 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -23.200 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -38.225 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -603.389788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.389788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.504783 (E_RNA) where: Base-Base interactions energy: -440.874 where: short stacking energy: -172.867 Base-Backbone interact. energy: -0.000 local terms energy: -162.630383 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -19.022 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -52.424 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -603.371902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.371902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.549024 (E_RNA) where: Base-Base interactions energy: -435.204 where: short stacking energy: -172.464 Base-Backbone interact. energy: -0.001 local terms energy: -168.343482 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -34.128 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -51.967 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: 1 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -584.462374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.462374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.763145 (E_RNA) where: Base-Base interactions energy: -427.788 where: short stacking energy: -161.174 Base-Backbone interact. energy: -0.002 local terms energy: -156.973004 where: bonds (distance) C4'-P energy: -29.988 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -48.059 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -593.377437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.377437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.485876 (E_RNA) where: Base-Base interactions energy: -432.564 where: short stacking energy: -168.080 Base-Backbone interact. energy: -0.122 local terms energy: -160.799817 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -49.782 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: 5, replica: 2 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -565.618742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.618742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.795938 (E_RNA) where: Base-Base interactions energy: -419.399 where: short stacking energy: -160.455 Base-Backbone interact. energy: -0.022 local terms energy: -146.375533 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -568.270184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.270184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.821702 (E_RNA) where: Base-Base interactions energy: -422.014 where: short stacking energy: -165.070 Base-Backbone interact. energy: -0.000 local terms energy: -146.807821 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -51.388 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: 7, replica: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -565.329067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.329067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.747454 (E_RNA) where: Base-Base interactions energy: -418.735 where: short stacking energy: -159.805 Base-Backbone interact. energy: -0.005 local terms energy: -147.007279 where: bonds (distance) C4'-P energy: -13.645 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -35.154 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -554.738350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.738350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.937966 (E_RNA) where: Base-Base interactions energy: -411.781 where: short stacking energy: -158.183 Base-Backbone interact. energy: -0.282 local terms energy: -144.817787 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -46.613 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.942 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -522.923730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.923730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.797630 (E_RNA) where: Base-Base interactions energy: -377.104 where: short stacking energy: -136.720 Base-Backbone interact. energy: 0.133 local terms energy: -146.826452 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -40.072 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -486.219208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.219208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.055598 (E_RNA) where: Base-Base interactions energy: -358.907 where: short stacking energy: -129.289 Base-Backbone interact. energy: 1.128 local terms energy: -132.500209 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -20.123 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -38.974 Dist. restrs. and SS energy: 3.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -603.478786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.478786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.536987 (E_RNA) where: Base-Base interactions energy: -443.743 where: short stacking energy: -172.924 Base-Backbone interact. energy: -0.001 local terms energy: -159.792812 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -600.009050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.009050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.278325 (E_RNA) where: Base-Base interactions energy: -436.043 where: short stacking energy: -167.239 Base-Backbone interact. energy: -0.001 local terms energy: -164.235051 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -35.802 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -50.092 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: 400 Temperature: 1.000000 Total energy: -604.699870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.699870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.970967 (E_RNA) where: Base-Base interactions energy: -439.333 where: short stacking energy: -169.462 Base-Backbone interact. energy: -0.165 local terms energy: -165.472424 where: bonds (distance) C4'-P energy: -28.704 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -50.397 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: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -578.641394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.641394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.063031 (E_RNA) where: Base-Base interactions energy: -418.410 where: short stacking energy: -155.076 Base-Backbone interact. energy: -0.637 local terms energy: -160.016691 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -51.717 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: 6 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -575.434934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.434934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.971985 (E_RNA) where: Base-Base interactions energy: -426.934 where: short stacking energy: -168.761 Base-Backbone interact. energy: -0.280 local terms energy: -150.043582 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -47.486 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.286 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -563.588732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.588732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.091067 (E_RNA) where: Base-Base interactions energy: -420.093 where: short stacking energy: -167.169 Base-Backbone interact. energy: -0.001 local terms energy: -143.996566 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -48.115 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -561.899199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.899199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.241774 (E_RNA) where: Base-Base interactions energy: -419.969 where: short stacking energy: -160.307 Base-Backbone interact. energy: -0.415 local terms energy: -143.768562 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -51.373 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.911 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -549.373962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.373962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.671024 (E_RNA) where: Base-Base interactions energy: -409.793 where: short stacking energy: -157.438 Base-Backbone interact. energy: -0.329 local terms energy: -139.549519 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -48.931 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: 9, replica: 7 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -525.015482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.015482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.035703 (E_RNA) where: Base-Base interactions energy: -390.525 where: short stacking energy: -142.037 Base-Backbone interact. energy: 1.635 local terms energy: -137.146048 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -39.353 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: 10, replica: 3 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -477.279598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.279598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.532592 (E_RNA) where: Base-Base interactions energy: -348.105 where: short stacking energy: -123.494 Base-Backbone interact. energy: 0.237 local terms energy: -132.663861 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -36.492 Dist. restrs. and SS energy: 3.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -606.879430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.879430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.286890 (E_RNA) where: Base-Base interactions energy: -443.572 where: short stacking energy: -171.077 Base-Backbone interact. energy: -0.010 local terms energy: -163.705526 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -51.105 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: 2, replica: 9 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -596.415564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.415564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.555373 (E_RNA) where: Base-Base interactions energy: -428.898 where: short stacking energy: -158.980 Base-Backbone interact. energy: -0.001 local terms energy: -167.656579 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -32.689 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -49.461 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -594.238322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.238322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.263966 (E_RNA) where: Base-Base interactions energy: -432.585 where: short stacking energy: -166.911 Base-Backbone interact. energy: -0.001 local terms energy: -161.678300 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -589.570792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.570792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.869428 (E_RNA) where: Base-Base interactions energy: -440.244 where: short stacking energy: -172.865 Base-Backbone interact. energy: -0.001 local terms energy: -149.623741 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -580.446481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.446481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.543998 (E_RNA) where: Base-Base interactions energy: -426.234 where: short stacking energy: -160.543 Base-Backbone interact. energy: -0.001 local terms energy: -154.309649 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -47.997 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -554.926197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.926197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.328930 (E_RNA) where: Base-Base interactions energy: -418.204 where: short stacking energy: -158.621 Base-Backbone interact. energy: -0.005 local terms energy: -137.119057 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -43.958 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -559.823869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.823869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.213428 (E_RNA) where: Base-Base interactions energy: -410.770 where: short stacking energy: -153.659 Base-Backbone interact. energy: -0.004 local terms energy: -149.959565 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -559.509862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.509862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.126446 (E_RNA) where: Base-Base interactions energy: -404.430 where: short stacking energy: -152.852 Base-Backbone interact. energy: -0.001 local terms energy: -155.695093 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -46.610 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: 7 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -521.510364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.510364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.418893 (E_RNA) where: Base-Base interactions energy: -391.366 where: short stacking energy: -148.227 Base-Backbone interact. energy: 0.524 local terms energy: -131.577472 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -40.132 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: 10, replica: 3 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -491.610366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.610366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.288646 (E_RNA) where: Base-Base interactions energy: -356.851 where: short stacking energy: -123.009 Base-Backbone interact. energy: 0.785 local terms energy: -136.222538 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -39.911 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -600.409891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.409891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.691900 (E_RNA) where: Base-Base interactions energy: -436.885 where: short stacking energy: -171.341 Base-Backbone interact. energy: -0.042 local terms energy: -163.764005 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -50.940 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: 2, replica: 4 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -594.647271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.647271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.079829 (E_RNA) where: Base-Base interactions energy: -433.944 where: short stacking energy: -165.505 Base-Backbone interact. energy: -0.001 local terms energy: -161.134893 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -50.482 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: 8 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -590.359144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.359144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.812007 (E_RNA) where: Base-Base interactions energy: -429.688 where: short stacking energy: -165.151 Base-Backbone interact. energy: -0.002 local terms energy: -161.122023 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -49.345 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: 4, replica: 1 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -587.516145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.516145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.593721 (E_RNA) where: Base-Base interactions energy: -430.551 where: short stacking energy: -164.810 Base-Backbone interact. energy: -0.158 local terms energy: -156.884703 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -573.059494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.059494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.568397 (E_RNA) where: Base-Base interactions energy: -418.110 where: short stacking energy: -159.007 Base-Backbone interact. energy: -0.001 local terms energy: -156.045085 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -47.868 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -560.436023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.436023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.607222 (E_RNA) where: Base-Base interactions energy: -424.157 where: short stacking energy: -165.507 Base-Backbone interact. energy: -0.192 local terms energy: -136.333966 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -45.142 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -571.262395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.262395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.397793 (E_RNA) where: Base-Base interactions energy: -423.108 where: short stacking energy: -158.620 Base-Backbone interact. energy: -0.001 local terms energy: -148.288758 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -49.994 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: 8, replica: 10 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -569.023161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.023161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.755842 (E_RNA) where: Base-Base interactions energy: -420.014 where: short stacking energy: -168.842 Base-Backbone interact. energy: -0.043 local terms energy: -149.917114 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -48.994 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -517.113264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.113264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.657183 (E_RNA) where: Base-Base interactions energy: -391.204 where: short stacking energy: -142.332 Base-Backbone interact. energy: -0.084 local terms energy: -126.369294 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -37.863 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -487.638729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.638729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.071334 (E_RNA) where: Base-Base interactions energy: -365.155 where: short stacking energy: -129.527 Base-Backbone interact. energy: -1.514 local terms energy: -122.402650 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -16.795 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -36.100 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -604.640533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.640533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.724710 (E_RNA) where: Base-Base interactions energy: -446.574 where: short stacking energy: -171.646 Base-Backbone interact. energy: -0.029 local terms energy: -158.121703 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -51.714 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -594.740122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.740122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.936523 (E_RNA) where: Base-Base interactions energy: -435.495 where: short stacking energy: -167.232 Base-Backbone interact. energy: -0.750 local terms energy: -158.691431 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -36.125 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -49.900 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: 4 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -585.748221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.748221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.374888 (E_RNA) where: Base-Base interactions energy: -424.164 where: short stacking energy: -163.907 Base-Backbone interact. energy: -0.334 local terms energy: -161.876527 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -567.210805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.210805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.535359 (E_RNA) where: Base-Base interactions energy: -426.986 where: short stacking energy: -163.759 Base-Backbone interact. energy: -0.002 local terms energy: -141.127415 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -48.535 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -575.508099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.508099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.858806 (E_RNA) where: Base-Base interactions energy: -419.844 where: short stacking energy: -162.916 Base-Backbone interact. energy: -0.006 local terms energy: -156.008853 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -563.007140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.007140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.600586 (E_RNA) where: Base-Base interactions energy: -419.060 where: short stacking energy: -164.440 Base-Backbone interact. energy: -0.468 local terms energy: -144.072445 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -48.189 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -560.941068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.941068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.306653 (E_RNA) where: Base-Base interactions energy: -411.212 where: short stacking energy: -156.473 Base-Backbone interact. energy: -0.069 local terms energy: -150.025611 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -45.992 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: 8, replica: 10 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -556.868428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.868428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.451600 (E_RNA) where: Base-Base interactions energy: -412.330 where: short stacking energy: -166.323 Base-Backbone interact. energy: -0.007 local terms energy: -146.568263 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -47.964 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.454 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -505.791451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.791451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.690051 (E_RNA) where: Base-Base interactions energy: -372.146 where: short stacking energy: -136.621 Base-Backbone interact. energy: 1.704 local terms energy: -136.247956 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -37.043 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: 3 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -486.962663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.962663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.459781 (E_RNA) where: Base-Base interactions energy: -374.323 where: short stacking energy: -145.650 Base-Backbone interact. energy: 2.309 local terms energy: -117.445818 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -38.284 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -601.407785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.407785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.522873 (E_RNA) where: Base-Base interactions energy: -435.141 where: short stacking energy: -162.612 Base-Backbone interact. energy: -0.159 local terms energy: -166.223021 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -51.956 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -600.025595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.025595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.575341 (E_RNA) where: Base-Base interactions energy: -438.681 where: short stacking energy: -167.423 Base-Backbone interact. energy: -0.002 local terms energy: -161.892386 where: bonds (distance) C4'-P energy: -31.614 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -49.724 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: 3, replica: 6 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -585.076947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.076947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.346598 (E_RNA) where: Base-Base interactions energy: -433.716 where: short stacking energy: -165.247 Base-Backbone interact. energy: -0.216 local terms energy: -151.601475 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -48.181 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -571.884496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.884496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.563022 (E_RNA) where: Base-Base interactions energy: -417.630 where: short stacking energy: -160.965 Base-Backbone interact. energy: -0.282 local terms energy: -154.651653 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -51.234 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: 5, replica: 2 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -579.178177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.178177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.889865 (E_RNA) where: Base-Base interactions energy: -425.104 where: short stacking energy: -164.739 Base-Backbone interact. energy: -0.009 local terms energy: -154.777171 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -51.335 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -566.207196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.207196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.533151 (E_RNA) where: Base-Base interactions energy: -411.907 where: short stacking energy: -158.601 Base-Backbone interact. energy: -0.009 local terms energy: -154.617396 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -49.816 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: 7, replica: 10 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -558.660568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.660568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.006194 (E_RNA) where: Base-Base interactions energy: -395.853 where: short stacking energy: -154.524 Base-Backbone interact. energy: -0.005 local terms energy: -163.175811 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -551.132511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.132511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.062837 (E_RNA) where: Base-Base interactions energy: -408.614 where: short stacking energy: -161.014 Base-Backbone interact. energy: -0.010 local terms energy: -144.981615 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.543 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -499.003120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.003120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.163459 (E_RNA) where: Base-Base interactions energy: -357.839 where: short stacking energy: -131.429 Base-Backbone interact. energy: 1.357 local terms energy: -148.923591 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -39.443 Dist. restrs. and SS energy: 4.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.242 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -494.605148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.605148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.815163 (E_RNA) where: Base-Base interactions energy: -365.433 where: short stacking energy: -132.857 Base-Backbone interact. energy: 0.078 local terms energy: -129.460351 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -40.177 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: 1, replica: 8 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -599.468950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.468950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.690097 (E_RNA) where: Base-Base interactions energy: -441.894 where: short stacking energy: -165.534 Base-Backbone interact. energy: -0.009 local terms energy: -157.787022 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -52.466 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -598.525462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.525462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.598445 (E_RNA) where: Base-Base interactions energy: -431.953 where: short stacking energy: -166.578 Base-Backbone interact. energy: -0.001 local terms energy: -166.645180 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -50.523 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: 6 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -584.167599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.167599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.257091 (E_RNA) where: Base-Base interactions energy: -434.728 where: short stacking energy: -170.278 Base-Backbone interact. energy: -0.002 local terms energy: -151.537776 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.011 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -586.163003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.163003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.558029 (E_RNA) where: Base-Base interactions energy: -430.155 where: short stacking energy: -164.133 Base-Backbone interact. energy: -0.000 local terms energy: -156.402936 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -49.946 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -571.935775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.935775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.447262 (E_RNA) where: Base-Base interactions energy: -423.057 where: short stacking energy: -164.601 Base-Backbone interact. energy: -0.004 local terms energy: -149.386280 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -48.927 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: 405 Temperature: 1.150000 Total energy: -566.283126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.283126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.532413 (E_RNA) where: Base-Base interactions energy: -424.951 where: short stacking energy: -161.699 Base-Backbone interact. energy: -0.001 local terms energy: -142.463728 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -46.142 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -559.196479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.196479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.430059 (E_RNA) where: Base-Base interactions energy: -416.807 where: short stacking energy: -160.551 Base-Backbone interact. energy: -0.001 local terms energy: -143.398843 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -550.516517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.516517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.069461 (E_RNA) where: Base-Base interactions energy: -402.637 where: short stacking energy: -150.649 Base-Backbone interact. energy: 0.385 local terms energy: -149.690912 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -510.050021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.050021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.451787 (E_RNA) where: Base-Base interactions energy: -382.548 where: short stacking energy: -144.510 Base-Backbone interact. energy: 0.723 local terms energy: -128.626956 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -41.633 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: 10, replica: 7 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -498.720916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.720916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.873446 (E_RNA) where: Base-Base interactions energy: -366.389 where: short stacking energy: -147.235 Base-Backbone interact. energy: -0.037 local terms energy: -135.446711 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -17.645 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -38.918 Dist. restrs. and SS energy: 3.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -601.134824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.134824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.344010 (E_RNA) where: Base-Base interactions energy: -437.994 where: short stacking energy: -167.622 Base-Backbone interact. energy: -0.003 local terms energy: -163.347116 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -591.610778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.610778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.701979 (E_RNA) where: Base-Base interactions energy: -435.528 where: short stacking energy: -164.463 Base-Backbone interact. energy: -0.043 local terms energy: -156.130671 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -50.477 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: 2 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -601.242104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.242104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.432603 (E_RNA) where: Base-Base interactions energy: -436.720 where: short stacking energy: -169.137 Base-Backbone interact. energy: -0.122 local terms energy: -164.590712 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -52.237 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: 6 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -572.171892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.171892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.827017 (E_RNA) where: Base-Base interactions energy: -426.188 where: short stacking energy: -162.567 Base-Backbone interact. energy: -0.290 local terms energy: -149.070726 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -46.699 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.721 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -573.873419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.873419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.384752 (E_RNA) where: Base-Base interactions energy: -432.732 where: short stacking energy: -164.357 Base-Backbone interact. energy: -0.122 local terms energy: -143.145513 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -47.372 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.615 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -569.914308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.914308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.195767 (E_RNA) where: Base-Base interactions energy: -421.323 where: short stacking energy: -159.855 Base-Backbone interact. energy: -0.002 local terms energy: -148.870491 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -46.482 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: 7, replica: 1 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -575.760071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.760071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.458954 (E_RNA) where: Base-Base interactions energy: -425.208 where: short stacking energy: -165.108 Base-Backbone interact. energy: -0.005 local terms energy: -152.141055 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -50.802 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.895 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -551.484694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.484694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.814568 (E_RNA) where: Base-Base interactions energy: -408.308 where: short stacking energy: -156.779 Base-Backbone interact. energy: -0.054 local terms energy: -145.290864 where: bonds (distance) C4'-P energy: -31.965 bonds (distance) P-C4' energy: -15.590 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -47.081 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.838 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -470.057742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.057742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.080359 (E_RNA) where: Base-Base interactions energy: -347.767 where: short stacking energy: -122.270 Base-Backbone interact. energy: -0.093 local terms energy: -125.220880 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -36.940 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: 10, replica: 7 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -489.754366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.754366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.919269 (E_RNA) where: Base-Base interactions energy: -359.509 where: short stacking energy: -133.111 Base-Backbone interact. energy: -0.725 local terms energy: -130.685522 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -24.526 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -40.027 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -607.009718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.009718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.092129 (E_RNA) where: Base-Base interactions energy: -440.240 where: short stacking energy: -173.224 Base-Backbone interact. energy: -0.280 local terms energy: -166.701902 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -32.280 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -51.137 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -603.733035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.733035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.501116 (E_RNA) where: Base-Base interactions energy: -435.057 where: short stacking energy: -171.565 Base-Backbone interact. energy: 3.738 local terms energy: -173.181681 where: bonds (distance) C4'-P energy: -32.665 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -52.033 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -582.610577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.610577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.095957 (E_RNA) where: Base-Base interactions energy: -427.567 where: short stacking energy: -161.100 Base-Backbone interact. energy: -0.001 local terms energy: -155.528224 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -580.282849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.282849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.458936 (E_RNA) where: Base-Base interactions energy: -432.886 where: short stacking energy: -169.918 Base-Backbone interact. energy: -0.001 local terms energy: -149.135834 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.564 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -572.011213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.011213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.446436 (E_RNA) where: Base-Base interactions energy: -416.317 where: short stacking energy: -157.673 Base-Backbone interact. energy: -0.002 local terms energy: -156.127944 where: bonds (distance) C4'-P energy: -31.383 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -50.155 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -578.167294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.167294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.411270 (E_RNA) where: Base-Base interactions energy: -420.911 where: short stacking energy: -166.924 Base-Backbone interact. energy: -0.006 local terms energy: -157.588506 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -51.536 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -552.868701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.868701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.492704 (E_RNA) where: Base-Base interactions energy: -417.188 where: short stacking energy: -160.710 Base-Backbone interact. energy: -0.077 local terms energy: -136.226761 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -45.555 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -553.415682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.415682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.096353 (E_RNA) where: Base-Base interactions energy: -405.210 where: short stacking energy: -160.757 Base-Backbone interact. energy: -0.013 local terms energy: -149.856300 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -48.037 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -480.405204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.405204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.343408 (E_RNA) where: Base-Base interactions energy: -353.108 where: short stacking energy: -130.576 Base-Backbone interact. energy: -1.321 local terms energy: -127.914589 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -12.752 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -40.672 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -485.816099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.816099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.687371 (E_RNA) where: Base-Base interactions energy: -365.563 where: short stacking energy: -130.269 Base-Backbone interact. energy: 0.487 local terms energy: -121.611915 where: bonds (distance) C4'-P energy: -14.676 bonds (distance) P-C4' energy: -20.071 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -37.820 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: 1, replica: 8 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -604.007178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.007178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.221285 (E_RNA) where: Base-Base interactions energy: -436.841 where: short stacking energy: -172.383 Base-Backbone interact. energy: -0.021 local terms energy: -167.359549 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -34.654 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -50.415 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: 2 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -600.343707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.343707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.484541 (E_RNA) where: Base-Base interactions energy: -437.987 where: short stacking energy: -168.853 Base-Backbone interact. energy: -0.002 local terms energy: -162.495070 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -51.138 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -592.344240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.344240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.744357 (E_RNA) where: Base-Base interactions energy: -436.145 where: short stacking energy: -165.121 Base-Backbone interact. energy: -0.001 local terms energy: -158.137802 where: bonds (distance) C4'-P energy: -30.282 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.539 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -574.037938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.037938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.378786 (E_RNA) where: Base-Base interactions energy: -416.352 where: short stacking energy: -160.042 Base-Backbone interact. energy: -0.288 local terms energy: -157.738323 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -578.902093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.902093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.033176 (E_RNA) where: Base-Base interactions energy: -427.921 where: short stacking energy: -166.542 Base-Backbone interact. energy: -0.001 local terms energy: -151.478432 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -49.852 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -565.563959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.563959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.636904 (E_RNA) where: Base-Base interactions energy: -423.437 where: short stacking energy: -161.612 Base-Backbone interact. energy: -0.001 local terms energy: -142.281158 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -47.885 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -562.340883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.340883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.504312 (E_RNA) where: Base-Base interactions energy: -414.791 where: short stacking energy: -151.559 Base-Backbone interact. energy: -0.002 local terms energy: -150.248840 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.537 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -558.295417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.295417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.717079 (E_RNA) where: Base-Base interactions energy: -403.630 where: short stacking energy: -151.627 Base-Backbone interact. energy: -0.178 local terms energy: -154.908971 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -494.459763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.459763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.997602 (E_RNA) where: Base-Base interactions energy: -375.253 where: short stacking energy: -140.704 Base-Backbone interact. energy: -0.601 local terms energy: -120.143854 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -37.637 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -505.784775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.784775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.006018 (E_RNA) where: Base-Base interactions energy: -376.169 where: short stacking energy: -134.243 Base-Backbone interact. energy: -0.136 local terms energy: -131.701222 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -39.548 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -603.950673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.950673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.268121 (E_RNA) where: Base-Base interactions energy: -433.587 where: short stacking energy: -171.076 Base-Backbone interact. energy: -0.291 local terms energy: -170.389883 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -32.752 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -49.824 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: 10 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -599.545645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.545645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.637212 (E_RNA) where: Base-Base interactions energy: -441.105 where: short stacking energy: -173.278 Base-Backbone interact. energy: -0.001 local terms energy: -158.531437 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -51.894 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -592.075789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.075789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.366680 (E_RNA) where: Base-Base interactions energy: -437.117 where: short stacking energy: -166.667 Base-Backbone interact. energy: -0.002 local terms energy: -155.248572 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -571.089659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.089659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.274014 (E_RNA) where: Base-Base interactions energy: -420.714 where: short stacking energy: -160.366 Base-Backbone interact. energy: -0.122 local terms energy: -150.437618 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -45.740 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -578.534996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.534996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.905371 (E_RNA) where: Base-Base interactions energy: -429.416 where: short stacking energy: -163.548 Base-Backbone interact. energy: -0.123 local terms energy: -149.366522 where: bonds (distance) C4'-P energy: -31.261 bonds (distance) P-C4' energy: -18.034 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -51.320 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: 5 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -569.165422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.165422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.606741 (E_RNA) where: Base-Base interactions energy: -423.803 where: short stacking energy: -162.764 Base-Backbone interact. energy: -0.083 local terms energy: -145.720671 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -49.411 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: 7, replica: 6 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -556.189563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.189563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.089714 (E_RNA) where: Base-Base interactions energy: -423.252 where: short stacking energy: -164.638 Base-Backbone interact. energy: 0.256 local terms energy: -134.093523 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -49.758 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: 8, replica: 4 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -555.661818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.661818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.951641 (E_RNA) where: Base-Base interactions energy: -415.811 where: short stacking energy: -157.630 Base-Backbone interact. energy: 0.760 local terms energy: -140.901180 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -50.106 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: 9, replica: 7 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -497.955768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.955768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.781754 (E_RNA) where: Base-Base interactions energy: -372.463 where: short stacking energy: -133.664 Base-Backbone interact. energy: -1.361 local terms energy: -124.958372 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -37.355 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: 10, replica: 3 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -488.753138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.753138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.836804 (E_RNA) where: Base-Base interactions energy: -360.252 where: short stacking energy: -128.357 Base-Backbone interact. energy: 1.116 local terms energy: -131.700735 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -19.441 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -37.809 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: 1, replica: 10 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -599.839773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.839773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.912224 (E_RNA) where: Base-Base interactions energy: -438.763 where: short stacking energy: -170.548 Base-Backbone interact. energy: -0.000 local terms energy: -161.383807 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -51.099 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -599.935427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.935427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.306326 (E_RNA) where: Base-Base interactions energy: -438.123 where: short stacking energy: -167.482 Base-Backbone interact. energy: 1.465 local terms energy: -163.648146 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -33.329 flat angles C4'-P-C4' energy: -35.620 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -52.263 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: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -589.960517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.960517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.059198 (E_RNA) where: Base-Base interactions energy: -425.145 where: short stacking energy: -162.486 Base-Backbone interact. energy: -0.162 local terms energy: -164.751803 where: bonds (distance) C4'-P energy: -31.394 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -49.342 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: 410 Temperature: 1.050000 Total energy: -571.992682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.992682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.193296 (E_RNA) where: Base-Base interactions energy: -420.771 where: short stacking energy: -160.957 Base-Backbone interact. energy: 0.584 local terms energy: -152.006139 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -49.931 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: 5 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -579.311793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.311793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.438567 (E_RNA) where: Base-Base interactions energy: -430.250 where: short stacking energy: -167.591 Base-Backbone interact. energy: -0.002 local terms energy: -151.020889 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -51.303 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.834 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -575.369178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.369178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.116732 (E_RNA) where: Base-Base interactions energy: -424.653 where: short stacking energy: -169.018 Base-Backbone interact. energy: -0.000 local terms energy: -152.575373 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -27.670 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.112 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -567.481133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.481133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.928459 (E_RNA) where: Base-Base interactions energy: -409.920 where: short stacking energy: -162.121 Base-Backbone interact. energy: -0.007 local terms energy: -158.000554 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -51.825 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -545.032309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.032309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.627228 (E_RNA) where: Base-Base interactions energy: -408.015 where: short stacking energy: -155.585 Base-Backbone interact. energy: -0.166 local terms energy: -137.465000 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -46.473 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -508.406568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.406568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.687492 (E_RNA) where: Base-Base interactions energy: -373.270 where: short stacking energy: -135.476 Base-Backbone interact. energy: -0.695 local terms energy: -134.723040 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -37.780 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: 10, replica: 3 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -465.340641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.340641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.871672 (E_RNA) where: Base-Base interactions energy: -361.536 where: short stacking energy: -131.227 Base-Backbone interact. energy: 0.121 local terms energy: -106.456982 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -19.068 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -8.796 tors. eta vs tors. theta energy: -33.535 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -604.514731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.514731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.832080 (E_RNA) where: Base-Base interactions energy: -434.190 where: short stacking energy: -168.517 Base-Backbone interact. energy: -0.001 local terms energy: -170.640849 where: bonds (distance) C4'-P energy: -31.224 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -50.570 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -590.461399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.461399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.645027 (E_RNA) where: Base-Base interactions energy: -430.077 where: short stacking energy: -163.936 Base-Backbone interact. energy: -0.025 local terms energy: -160.543487 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -51.281 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: 2 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -592.597793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.597793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.867048 (E_RNA) where: Base-Base interactions energy: -433.012 where: short stacking energy: -165.906 Base-Backbone interact. energy: -0.239 local terms energy: -159.616325 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -51.107 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -577.884877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.884877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.332771 (E_RNA) where: Base-Base interactions energy: -420.442 where: short stacking energy: -168.745 Base-Backbone interact. energy: -0.505 local terms energy: -157.385398 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -49.956 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: 5 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -580.978217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.978217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.423449 (E_RNA) where: Base-Base interactions energy: -432.930 where: short stacking energy: -165.604 Base-Backbone interact. energy: -0.009 local terms energy: -150.857513 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -52.092 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.373 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -576.119417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.119417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.218395 (E_RNA) where: Base-Base interactions energy: -417.850 where: short stacking energy: -154.579 Base-Backbone interact. energy: -0.002 local terms energy: -158.365988 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -49.382 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: 1 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -576.746993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.746993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.265586 (E_RNA) where: Base-Base interactions energy: -421.196 where: short stacking energy: -159.291 Base-Backbone interact. energy: -0.048 local terms energy: -156.022134 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -50.872 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: 8, replica: 6 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -546.255585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.255585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.436670 (E_RNA) where: Base-Base interactions energy: -409.407 where: short stacking energy: -154.598 Base-Backbone interact. energy: -0.019 local terms energy: -137.011467 where: bonds (distance) C4'-P energy: -18.949 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -517.150087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.150087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.927835 (E_RNA) where: Base-Base interactions energy: -387.352 where: short stacking energy: -140.716 Base-Backbone interact. energy: -0.511 local terms energy: -130.065082 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -39.866 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -465.594133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.594133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.507502 (E_RNA) where: Base-Base interactions energy: -359.116 where: short stacking energy: -136.255 Base-Backbone interact. energy: -1.227 local terms energy: -107.769556 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -11.989 flat angles C4'-P-C4' energy: -23.245 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -36.791 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -604.995428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.995428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.119213 (E_RNA) where: Base-Base interactions energy: -445.073 where: short stacking energy: -173.707 Base-Backbone interact. energy: -0.001 local terms energy: -160.930442 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -47.666 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -594.063163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.063163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.201671 (E_RNA) where: Base-Base interactions energy: -430.734 where: short stacking energy: -165.425 Base-Backbone interact. energy: -0.008 local terms energy: -163.459193 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -33.497 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -588.817149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.817149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.228973 (E_RNA) where: Base-Base interactions energy: -432.238 where: short stacking energy: -167.300 Base-Backbone interact. energy: -0.001 local terms energy: -156.990009 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -587.732206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.732206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.033312 (E_RNA) where: Base-Base interactions energy: -427.926 where: short stacking energy: -161.937 Base-Backbone interact. energy: -0.007 local terms energy: -160.099842 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -51.343 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: 5, replica: 4 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -585.523869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.523869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.618827 (E_RNA) where: Base-Base interactions energy: -424.207 where: short stacking energy: -164.462 Base-Backbone interact. energy: -0.001 local terms energy: -161.411469 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -50.871 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: 5 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -572.729188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.729188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.873905 (E_RNA) where: Base-Base interactions energy: -421.005 where: short stacking energy: -161.950 Base-Backbone interact. energy: -0.305 local terms energy: -151.563502 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -48.349 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: 7, replica: 1 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -566.243418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.243418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.922974 (E_RNA) where: Base-Base interactions energy: -416.472 where: short stacking energy: -163.291 Base-Backbone interact. energy: -0.001 local terms energy: -150.450074 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -47.996 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: 8, replica: 6 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -553.685943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.685943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.889271 (E_RNA) where: Base-Base interactions energy: -416.930 where: short stacking energy: -157.047 Base-Backbone interact. energy: -0.003 local terms energy: -136.955674 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -491.751893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.751893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.544946 (E_RNA) where: Base-Base interactions energy: -381.236 where: short stacking energy: -143.818 Base-Backbone interact. energy: 5.274 local terms energy: -119.582788 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -37.115 Dist. restrs. and SS energy: 3.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -501.293307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.293307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.479138 (E_RNA) where: Base-Base interactions energy: -378.344 where: short stacking energy: -137.600 Base-Backbone interact. energy: 3.678 local terms energy: -127.812874 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -39.378 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -606.943365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.943365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.302340 (E_RNA) where: Base-Base interactions energy: -442.364 where: short stacking energy: -169.681 Base-Backbone interact. energy: -0.000 local terms energy: -165.149134 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -28.942 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -597.804924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.804924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.935411 (E_RNA) where: Base-Base interactions energy: -431.378 where: short stacking energy: -164.921 Base-Backbone interact. energy: -0.001 local terms energy: -166.728903 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -32.912 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -585.174141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.174141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.410259 (E_RNA) where: Base-Base interactions energy: -419.668 where: short stacking energy: -163.726 Base-Backbone interact. energy: -0.129 local terms energy: -165.613471 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -51.651 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: 413 Temperature: 1.050000 Total energy: -588.137717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.137717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.390912 (E_RNA) where: Base-Base interactions energy: -433.940 where: short stacking energy: -166.632 Base-Backbone interact. energy: -0.001 local terms energy: -154.450132 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -590.219033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.219033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.919808 (E_RNA) where: Base-Base interactions energy: -430.213 where: short stacking energy: -169.699 Base-Backbone interact. energy: 0.100 local terms energy: -160.807112 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -566.678741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.678741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.907081 (E_RNA) where: Base-Base interactions energy: -410.070 where: short stacking energy: -151.672 Base-Backbone interact. energy: -0.034 local terms energy: -156.803167 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -49.593 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: 7, replica: 1 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -563.790809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.790809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.036178 (E_RNA) where: Base-Base interactions energy: -415.823 where: short stacking energy: -162.170 Base-Backbone interact. energy: -0.590 local terms energy: -147.622923 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -46.842 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: 6 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -560.357262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.357262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.081809 (E_RNA) where: Base-Base interactions energy: -423.012 where: short stacking energy: -164.276 Base-Backbone interact. energy: -0.008 local terms energy: -138.303769 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -495.854212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.854212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.407804 (E_RNA) where: Base-Base interactions energy: -361.637 where: short stacking energy: -124.183 Base-Backbone interact. energy: -2.086 local terms energy: -133.854745 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -32.441 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -510.119238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.119238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.964958 (E_RNA) where: Base-Base interactions energy: -376.864 where: short stacking energy: -138.608 Base-Backbone interact. energy: -0.289 local terms energy: -134.812189 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -37.148 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -601.238634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.238634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.561758 (E_RNA) where: Base-Base interactions energy: -438.685 where: short stacking energy: -162.841 Base-Backbone interact. energy: -0.016 local terms energy: -162.861199 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -604.948107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.948107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.036353 (E_RNA) where: Base-Base interactions energy: -442.850 where: short stacking energy: -169.221 Base-Backbone interact. energy: -0.005 local terms energy: -162.306821 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -593.579524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.579524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.863866 (E_RNA) where: Base-Base interactions energy: -437.962 where: short stacking energy: -167.272 Base-Backbone interact. energy: -0.001 local terms energy: -155.901226 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -49.990 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: 4 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -584.519357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.519357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.746874 (E_RNA) where: Base-Base interactions energy: -425.733 where: short stacking energy: -168.163 Base-Backbone interact. energy: -0.057 local terms energy: -158.956508 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -50.222 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: 5, replica: 9 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -579.655350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.655350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.922196 (E_RNA) where: Base-Base interactions energy: -420.231 where: short stacking energy: -164.849 Base-Backbone interact. energy: 0.324 local terms energy: -160.015525 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -575.645269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.645269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.015745 (E_RNA) where: Base-Base interactions energy: -427.079 where: short stacking energy: -167.177 Base-Backbone interact. energy: -0.005 local terms energy: -148.932410 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -48.969 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: 6 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -557.304834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.304834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.494005 (E_RNA) where: Base-Base interactions energy: -414.817 where: short stacking energy: -158.582 Base-Backbone interact. energy: -0.001 local terms energy: -142.676747 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -49.240 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: 8, replica: 1 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -558.142312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.142312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.515875 (E_RNA) where: Base-Base interactions energy: -423.866 where: short stacking energy: -157.608 Base-Backbone interact. energy: -0.006 local terms energy: -134.852534 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -496.014918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.014918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.966768 (E_RNA) where: Base-Base interactions energy: -363.132 where: short stacking energy: -131.646 Base-Backbone interact. energy: 0.534 local terms energy: -134.369408 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -37.274 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -464.506086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.506086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.587051 (E_RNA) where: Base-Base interactions energy: -356.867 where: short stacking energy: -129.366 Base-Backbone interact. energy: -0.424 local terms energy: -111.658157 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -14.825 flat angles C4'-P-C4' energy: -20.205 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -35.578 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.362 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -598.062017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.062017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.435817 (E_RNA) where: Base-Base interactions energy: -439.889 where: short stacking energy: -170.951 Base-Backbone interact. energy: -0.177 local terms energy: -158.390552 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -49.713 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -592.904720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.904720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.177344 (E_RNA) where: Base-Base interactions energy: -434.704 where: short stacking energy: -166.892 Base-Backbone interact. energy: -0.047 local terms energy: -158.425947 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -51.204 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -586.182289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.182289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.603422 (E_RNA) where: Base-Base interactions energy: -432.172 where: short stacking energy: -164.410 Base-Backbone interact. energy: -0.088 local terms energy: -154.343045 where: bonds (distance) C4'-P energy: -30.672 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -591.562726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.562726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.809251 (E_RNA) where: Base-Base interactions energy: -429.205 where: short stacking energy: -158.173 Base-Backbone interact. energy: -0.004 local terms energy: -162.600304 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -581.847157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.847157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.106687 (E_RNA) where: Base-Base interactions energy: -435.420 where: short stacking energy: -169.682 Base-Backbone interact. energy: -0.124 local terms energy: -146.562268 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -50.272 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: 6 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -587.224940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.224940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.484882 (E_RNA) where: Base-Base interactions energy: -432.367 where: short stacking energy: -166.354 Base-Backbone interact. energy: -0.002 local terms energy: -155.116076 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -568.166813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.166813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.371173 (E_RNA) where: Base-Base interactions energy: -411.234 where: short stacking energy: -157.427 Base-Backbone interact. energy: -0.004 local terms energy: -157.133260 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -51.853 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: 1 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -547.405612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.405612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.815691 (E_RNA) where: Base-Base interactions energy: -405.873 where: short stacking energy: -158.359 Base-Backbone interact. energy: -0.002 local terms energy: -141.940203 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -48.278 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: 9, replica: 7 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -501.072786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.072786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.450797 (E_RNA) where: Base-Base interactions energy: -372.201 where: short stacking energy: -143.761 Base-Backbone interact. energy: 2.230 local terms energy: -132.479895 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -35.651 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: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -471.834237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.834237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.125443 (E_RNA) where: Base-Base interactions energy: -359.522 where: short stacking energy: -132.999 Base-Backbone interact. energy: 1.772 local terms energy: -117.836412 where: bonds (distance) C4'-P energy: -13.749 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -36.713 Dist. restrs. and SS energy: 3.291 (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: 2 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -603.586455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.586455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.682314 (E_RNA) where: Base-Base interactions energy: -443.607 where: short stacking energy: -172.489 Base-Backbone interact. energy: -0.123 local terms energy: -159.952043 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -599.176782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.176782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.446776 (E_RNA) where: Base-Base interactions energy: -429.409 where: short stacking energy: -168.490 Base-Backbone interact. energy: -0.005 local terms energy: -170.143214 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -51.983 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -590.316599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.316599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.516206 (E_RNA) where: Base-Base interactions energy: -432.004 where: short stacking energy: -165.740 Base-Backbone interact. energy: -0.039 local terms energy: -158.472640 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -33.902 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -593.143141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.143141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.391009 (E_RNA) where: Base-Base interactions energy: -438.310 where: short stacking energy: -167.672 Base-Backbone interact. energy: -0.001 local terms energy: -155.079725 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -578.432881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.432881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.725484 (E_RNA) where: Base-Base interactions energy: -434.453 where: short stacking energy: -170.294 Base-Backbone interact. energy: -0.042 local terms energy: -144.230502 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -49.322 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: 416 Temperature: 1.150000 Total energy: -572.096679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.096679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.746624 (E_RNA) where: Base-Base interactions energy: -418.425 where: short stacking energy: -158.064 Base-Backbone interact. energy: -0.163 local terms energy: -154.158130 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -35.025 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -51.085 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -562.354287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.354287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.662264 (E_RNA) where: Base-Base interactions energy: -416.195 where: short stacking energy: -159.588 Base-Backbone interact. energy: -0.001 local terms energy: -146.466558 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -545.063301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.063301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.967418 (E_RNA) where: Base-Base interactions energy: -408.949 where: short stacking energy: -158.579 Base-Backbone interact. energy: -0.126 local terms energy: -136.892602 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -44.799 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -508.906026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.906026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.710691 (E_RNA) where: Base-Base interactions energy: -368.739 where: short stacking energy: -139.242 Base-Backbone interact. energy: -0.397 local terms energy: -143.575044 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -42.618 Dist. restrs. and SS energy: 3.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -493.248612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.248612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.769854 (E_RNA) where: Base-Base interactions energy: -375.401 where: short stacking energy: -133.482 Base-Backbone interact. energy: 0.571 local terms energy: -123.116705 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -39.775 Dist. restrs. and SS energy: 4.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -611.555603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.555603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.868618 (E_RNA) where: Base-Base interactions energy: -441.431 where: short stacking energy: -172.231 Base-Backbone interact. energy: -0.434 local terms energy: -170.002942 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -32.402 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -51.205 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -599.094504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.094504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.317252 (E_RNA) where: Base-Base interactions energy: -436.299 where: short stacking energy: -168.957 Base-Backbone interact. energy: -0.171 local terms energy: -162.846532 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -47.529 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: 10 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -594.269705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.269705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.645756 (E_RNA) where: Base-Base interactions energy: -435.572 where: short stacking energy: -170.555 Base-Backbone interact. energy: -0.041 local terms energy: -159.041495 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -50.923 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -585.851371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.851371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.069247 (E_RNA) where: Base-Base interactions energy: -422.262 where: short stacking energy: -168.101 Base-Backbone interact. energy: -0.577 local terms energy: -163.230612 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -569.298840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.298840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.391539 (E_RNA) where: Base-Base interactions energy: -420.990 where: short stacking energy: -159.220 Base-Backbone interact. energy: -0.422 local terms energy: -147.978826 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -45.262 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: 6, replica: 1 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -578.819877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.819877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.419829 (E_RNA) where: Base-Base interactions energy: -421.630 where: short stacking energy: -165.682 Base-Backbone interact. energy: -0.001 local terms energy: -157.788852 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -51.350 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -564.039816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.039816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.362963 (E_RNA) where: Base-Base interactions energy: -414.050 where: short stacking energy: -152.339 Base-Backbone interact. energy: -0.018 local terms energy: -150.852114 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -51.222 Dist. restrs. and SS energy: 0.323 (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: 417 Temperature: 1.250000 Total energy: -545.064155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.064155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.209644 (E_RNA) where: Base-Base interactions energy: -406.067 where: short stacking energy: -162.821 Base-Backbone interact. energy: -0.001 local terms energy: -139.141724 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -45.284 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: 7 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -486.700721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.700721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.771869 (E_RNA) where: Base-Base interactions energy: -368.957 where: short stacking energy: -140.445 Base-Backbone interact. energy: 1.727 local terms energy: -122.542422 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -36.984 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: 10, replica: 3 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -476.045994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.045994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.038961 (E_RNA) where: Base-Base interactions energy: -359.771 where: short stacking energy: -135.464 Base-Backbone interact. energy: -1.166 local terms energy: -117.102330 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -15.007 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -33.033 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -599.218531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.218531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.393071 (E_RNA) where: Base-Base interactions energy: -437.181 where: short stacking energy: -166.327 Base-Backbone interact. energy: -0.003 local terms energy: -162.607220 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -52.529 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -596.435759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.435759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.847950 (E_RNA) where: Base-Base interactions energy: -434.304 where: short stacking energy: -168.442 Base-Backbone interact. energy: -0.003 local terms energy: -162.541100 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -33.799 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -48.638 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: 3, replica: 10 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -590.399618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.399618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.922864 (E_RNA) where: Base-Base interactions energy: -427.617 where: short stacking energy: -169.674 Base-Backbone interact. energy: -0.042 local terms energy: -163.303380 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -36.548 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -582.692930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.692930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.340597 (E_RNA) where: Base-Base interactions energy: -421.565 where: short stacking energy: -158.473 Base-Backbone interact. energy: -0.002 local terms energy: -161.774392 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: -49.306 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: 4 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -569.879210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.879210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.078109 (E_RNA) where: Base-Base interactions energy: -417.777 where: short stacking energy: -159.570 Base-Backbone interact. energy: -0.033 local terms energy: -152.268851 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -571.058564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.058564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.350751 (E_RNA) where: Base-Base interactions energy: -421.478 where: short stacking energy: -163.984 Base-Backbone interact. energy: -0.001 local terms energy: -149.871813 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -47.736 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -567.242081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.242081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.869440 (E_RNA) where: Base-Base interactions energy: -418.725 where: short stacking energy: -162.429 Base-Backbone interact. energy: -0.010 local terms energy: -149.134132 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -46.138 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -562.151741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.151741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.808505 (E_RNA) where: Base-Base interactions energy: -422.493 where: short stacking energy: -165.149 Base-Backbone interact. energy: -0.005 local terms energy: -140.310991 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -46.257 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: 7 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -494.004936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.004936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.346460 (E_RNA) where: Base-Base interactions energy: -378.212 where: short stacking energy: -141.256 Base-Backbone interact. energy: -0.332 local terms energy: -118.802324 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -35.059 Dist. restrs. and SS energy: 3.342 (S_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: 418 Temperature: 1.350000 Total energy: -480.739534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.739534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.113653 (E_RNA) where: Base-Base interactions energy: -356.529 where: short stacking energy: -130.694 Base-Backbone interact. energy: -0.815 local terms energy: -126.250329 where: bonds (distance) C4'-P energy: -14.461 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -39.431 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.481 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -602.337896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.337896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.545472 (E_RNA) where: Base-Base interactions energy: -431.133 where: short stacking energy: -170.527 Base-Backbone interact. energy: -0.356 local terms energy: -171.057405 where: bonds (distance) C4'-P energy: -30.771 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -36.674 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -49.943 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: 10 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -591.047226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.047226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.219577 (E_RNA) where: Base-Base interactions energy: -427.526 where: short stacking energy: -165.861 Base-Backbone interact. energy: -0.122 local terms energy: -163.571809 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -34.935 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -47.473 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -597.434507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.434507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.526413 (E_RNA) where: Base-Base interactions energy: -431.814 where: short stacking energy: -162.200 Base-Backbone interact. energy: -0.124 local terms energy: -165.588832 where: bonds (distance) C4'-P energy: -31.061 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -586.162134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.162134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.763008 (E_RNA) where: Base-Base interactions energy: -428.564 where: short stacking energy: -165.765 Base-Backbone interact. energy: -0.001 local terms energy: -158.198319 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -573.507613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.507613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.692336 (E_RNA) where: Base-Base interactions energy: -422.813 where: short stacking energy: -159.543 Base-Backbone interact. energy: -0.005 local terms energy: -150.874687 where: bonds (distance) C4'-P energy: -32.315 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -49.166 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: 6, replica: 9 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -571.320777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.320777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.787723 (E_RNA) where: Base-Base interactions energy: -424.714 where: short stacking energy: -166.263 Base-Backbone interact. energy: -0.022 local terms energy: -147.051560 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -50.045 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: 7, replica: 1 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -559.792355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.792355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.482915 (E_RNA) where: Base-Base interactions energy: -408.237 where: short stacking energy: -155.993 Base-Backbone interact. energy: -0.001 local terms energy: -152.245036 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -47.722 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -564.578649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.578649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.833340 (E_RNA) where: Base-Base interactions energy: -414.790 where: short stacking energy: -155.171 Base-Backbone interact. energy: -0.123 local terms energy: -149.920612 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -48.245 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: 9, replica: 7 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -489.094173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.094173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.997702 (E_RNA) where: Base-Base interactions energy: -375.372 where: short stacking energy: -144.107 Base-Backbone interact. energy: -1.210 local terms energy: -118.415857 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -35.279 Dist. restrs. and SS energy: 5.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -474.759779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.759779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.506324 (E_RNA) where: Base-Base interactions energy: -357.299 where: short stacking energy: -130.397 Base-Backbone interact. energy: -1.028 local terms energy: -120.419858 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -17.549 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -40.649 Dist. restrs. and SS energy: 2.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.241 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -594.957750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.957750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.161470 (E_RNA) where: Base-Base interactions energy: -431.521 where: short stacking energy: -165.145 Base-Backbone interact. energy: -0.001 local terms energy: -163.639432 where: bonds (distance) C4'-P energy: -29.810 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -50.604 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: 8 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -597.077985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.077985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.203607 (E_RNA) where: Base-Base interactions energy: -437.319 where: short stacking energy: -169.126 Base-Backbone interact. energy: -0.006 local terms energy: -159.878826 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -52.010 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: 2 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -589.534380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.534380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.635857 (E_RNA) where: Base-Base interactions energy: -429.373 where: short stacking energy: -163.195 Base-Backbone interact. energy: -0.001 local terms energy: -161.092396 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -35.204 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -46.827 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -587.880462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.880462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.157745 (E_RNA) where: Base-Base interactions energy: -424.185 where: short stacking energy: -164.743 Base-Backbone interact. energy: -0.025 local terms energy: -163.948038 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -49.836 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: 9 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -579.992049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.992049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.264748 (E_RNA) where: Base-Base interactions energy: -429.348 where: short stacking energy: -162.822 Base-Backbone interact. energy: -0.002 local terms energy: -150.915046 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -566.890863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.890863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.110885 (E_RNA) where: Base-Base interactions energy: -409.324 where: short stacking energy: -156.791 Base-Backbone interact. energy: -0.000 local terms energy: -157.867732 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -553.467984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.467984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.657483 (E_RNA) where: Base-Base interactions energy: -416.116 where: short stacking energy: -154.661 Base-Backbone interact. energy: -0.085 local terms energy: -137.455551 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -46.357 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: 8, replica: 5 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -558.950449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.950449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.127381 (E_RNA) where: Base-Base interactions energy: -421.164 where: short stacking energy: -160.390 Base-Backbone interact. energy: -0.082 local terms energy: -138.185025 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -47.414 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -501.629700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.629700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.040654 (E_RNA) where: Base-Base interactions energy: -367.814 where: short stacking energy: -135.962 Base-Backbone interact. energy: 0.649 local terms energy: -136.875384 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -38.752 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -493.847803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.847803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.388079 (E_RNA) where: Base-Base interactions energy: -377.443 where: short stacking energy: -142.995 Base-Backbone interact. energy: 2.482 local terms energy: -120.670287 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -20.979 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -36.228 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -602.556348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.556348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.888931 (E_RNA) where: Base-Base interactions energy: -442.118 where: short stacking energy: -172.099 Base-Backbone interact. energy: -0.001 local terms energy: -160.792993 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.333 (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: 2 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -592.387742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.387742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.506493 (E_RNA) where: Base-Base interactions energy: -437.712 where: short stacking energy: -168.115 Base-Backbone interact. energy: -0.022 local terms energy: -154.772125 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -51.644 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -598.873722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.873722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.053780 (E_RNA) where: Base-Base interactions energy: -432.913 where: short stacking energy: -167.032 Base-Backbone interact. energy: -0.413 local terms energy: -165.728119 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -580.988063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.988063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.308918 (E_RNA) where: Base-Base interactions energy: -427.457 where: short stacking energy: -167.710 Base-Backbone interact. energy: -0.123 local terms energy: -153.728416 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -50.053 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: 4 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -584.103292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.103292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.219499 (E_RNA) where: Base-Base interactions energy: -422.071 where: short stacking energy: -165.638 Base-Backbone interact. energy: -0.005 local terms energy: -162.144231 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -34.346 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -48.652 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: 6, replica: 6 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -577.144652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.144652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.608989 (E_RNA) where: Base-Base interactions energy: -428.657 where: short stacking energy: -162.924 Base-Backbone interact. energy: -0.497 local terms energy: -148.454613 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -50.419 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: 7, replica: 1 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -569.908212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.908212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.366322 (E_RNA) where: Base-Base interactions energy: -412.936 where: short stacking energy: -158.857 Base-Backbone interact. energy: -0.001 local terms energy: -157.495917 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -540.433729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.433729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.100510 (E_RNA) where: Base-Base interactions energy: -395.631 where: short stacking energy: -154.138 Base-Backbone interact. energy: -0.006 local terms energy: -145.463638 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -47.638 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -503.019475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.019475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.799831 (E_RNA) where: Base-Base interactions energy: -373.201 where: short stacking energy: -139.466 Base-Backbone interact. energy: -0.039 local terms energy: -131.560017 where: bonds (distance) C4'-P energy: -13.766 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -36.258 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -37.995 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -476.804490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.804490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.260254 (E_RNA) where: Base-Base interactions energy: -357.633 where: short stacking energy: -128.053 Base-Backbone interact. energy: -0.473 local terms energy: -125.154404 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -38.090 Dist. restrs. and SS energy: 6.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -612.777350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.777350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.873052 (E_RNA) where: Base-Base interactions energy: -450.125 where: short stacking energy: -173.938 Base-Backbone interact. energy: -0.000 local terms energy: -162.747538 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -49.387 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: 10 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -596.321844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.321844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.775986 (E_RNA) where: Base-Base interactions energy: -436.279 where: short stacking energy: -165.172 Base-Backbone interact. energy: -0.001 local terms energy: -160.921730 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -593.087505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.087505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.201738 (E_RNA) where: Base-Base interactions energy: -434.552 where: short stacking energy: -162.806 Base-Backbone interact. energy: -0.001 local terms energy: -158.648568 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -29.458 tors. eta vs tors. theta energy: -51.333 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -580.445433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.445433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.599553 (E_RNA) where: Base-Base interactions energy: -431.065 where: short stacking energy: -161.425 Base-Backbone interact. energy: -0.001 local terms energy: -149.534036 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -47.878 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -572.478140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.478140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.037843 (E_RNA) where: Base-Base interactions energy: -418.985 where: short stacking energy: -158.859 Base-Backbone interact. energy: -0.002 local terms energy: -154.050305 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -49.915 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: 6 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -575.941664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.941664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.169773 (E_RNA) where: Base-Base interactions energy: -428.766 where: short stacking energy: -166.047 Base-Backbone interact. energy: -0.003 local terms energy: -149.270179 where: bonds (distance) C4'-P energy: -31.666 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -50.450 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.870 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -541.869921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.869921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.254236 (E_RNA) where: Base-Base interactions energy: -408.150 where: short stacking energy: -160.651 Base-Backbone interact. energy: -0.006 local terms energy: -134.098491 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -15.074 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -49.227 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: 8, replica: 1 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -551.637726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.637726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.111215 (E_RNA) where: Base-Base interactions energy: -406.536 where: short stacking energy: -156.166 Base-Backbone interact. energy: -0.019 local terms energy: -145.816447 where: bonds (distance) C4'-P energy: -30.500 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -45.810 Dist. restrs. and SS energy: 0.473 (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: 7 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -513.341816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.341816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.675663 (E_RNA) where: Base-Base interactions energy: -375.826 where: short stacking energy: -141.237 Base-Backbone interact. energy: -0.702 local terms energy: -140.148041 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -40.903 Dist. restrs. and SS energy: 3.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -488.810135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.810135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.799071 (E_RNA) where: Base-Base interactions energy: -361.805 where: short stacking energy: -130.174 Base-Backbone interact. energy: -1.271 local terms energy: -126.722952 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -21.476 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -36.908 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: 1, replica: 2 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -607.249374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.249374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.590171 (E_RNA) where: Base-Base interactions energy: -441.639 where: short stacking energy: -167.713 Base-Backbone interact. energy: -0.000 local terms energy: -165.950219 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -50.639 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -595.407227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.407227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.531814 (E_RNA) where: Base-Base interactions energy: -435.781 where: short stacking energy: -168.218 Base-Backbone interact. energy: -0.007 local terms energy: -159.743776 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -51.053 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -596.707849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.707849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.934812 (E_RNA) where: Base-Base interactions energy: -430.892 where: short stacking energy: -168.260 Base-Backbone interact. energy: -0.122 local terms energy: -166.758481 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -594.217140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.217140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.423790 (E_RNA) where: Base-Base interactions energy: -434.914 where: short stacking energy: -169.311 Base-Backbone interact. energy: -0.003 local terms energy: -159.507118 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -569.772118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.772118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.922051 (E_RNA) where: Base-Base interactions energy: -412.214 where: short stacking energy: -155.941 Base-Backbone interact. energy: -0.010 local terms energy: -157.698190 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -28.505 tors. eta vs tors. theta energy: -46.351 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -550.343887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.343887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.732168 (E_RNA) where: Base-Base interactions energy: -413.002 where: short stacking energy: -162.930 Base-Backbone interact. energy: -0.032 local terms energy: -137.697696 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -49.766 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: 7, replica: 6 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -565.103973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.103973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.413116 (E_RNA) where: Base-Base interactions energy: -418.988 where: short stacking energy: -156.833 Base-Backbone interact. energy: -0.001 local terms energy: -146.425032 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -51.148 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: 8, replica: 7 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -519.967513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.967513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.650212 (E_RNA) where: Base-Base interactions energy: -389.255 where: short stacking energy: -141.576 Base-Backbone interact. energy: -0.460 local terms energy: -132.934881 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -36.064 Dist. restrs. and SS energy: 2.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -533.839727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.839727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.198047 (E_RNA) where: Base-Base interactions energy: -396.618 where: short stacking energy: -141.396 Base-Backbone interact. energy: -0.044 local terms energy: -137.536268 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -45.529 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: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -473.743995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.743995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.772762 (E_RNA) where: Base-Base interactions energy: -349.323 where: short stacking energy: -136.059 Base-Backbone interact. energy: -0.168 local terms energy: -130.863909 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -37.302 Dist. restrs. and SS energy: 5.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.583 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -611.515762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.515762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.738728 (E_RNA) where: Base-Base interactions energy: -445.881 where: short stacking energy: -167.963 Base-Backbone interact. energy: -0.000 local terms energy: -165.857545 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -27.676 tors. eta vs tors. theta energy: -51.038 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: 9 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -592.298306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.298306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.787314 (E_RNA) where: Base-Base interactions energy: -427.111 where: short stacking energy: -163.535 Base-Backbone interact. energy: -0.003 local terms energy: -165.673569 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -50.649 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: 3, replica: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -588.835506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.835506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.922917 (E_RNA) where: Base-Base interactions energy: -439.637 where: short stacking energy: -169.648 Base-Backbone interact. energy: -0.001 local terms energy: -149.285255 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -51.477 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: 4, replica: 8 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -592.217944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.217944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.398439 (E_RNA) where: Base-Base interactions energy: -426.189 where: short stacking energy: -161.300 Base-Backbone interact. energy: -0.000 local terms energy: -166.209394 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -34.864 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -48.000 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: 5 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -561.237516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.237516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.821209 (E_RNA) where: Base-Base interactions energy: -420.841 where: short stacking energy: -160.784 Base-Backbone interact. energy: -0.002 local terms energy: -143.185092 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.206 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -565.055625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.055625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.745206 (E_RNA) where: Base-Base interactions energy: -412.101 where: short stacking energy: -153.117 Base-Backbone interact. energy: -0.245 local terms energy: -153.399430 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -48.612 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: 7, replica: 6 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -560.183758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.183758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.437962 (E_RNA) where: Base-Base interactions energy: -419.733 where: short stacking energy: -165.411 Base-Backbone interact. energy: -0.004 local terms energy: -140.701009 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -50.805 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: 8, replica: 7 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -512.536937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.536937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.326363 (E_RNA) where: Base-Base interactions energy: -383.715 where: short stacking energy: -137.136 Base-Backbone interact. energy: 0.402 local terms energy: -132.012527 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -33.821 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -547.982123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.982123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.039016 (E_RNA) where: Base-Base interactions energy: -407.217 where: short stacking energy: -149.097 Base-Backbone interact. energy: -0.332 local terms energy: -140.490132 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -47.752 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -463.071400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.071400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.096624 (E_RNA) where: Base-Base interactions energy: -347.892 where: short stacking energy: -130.184 Base-Backbone interact. energy: -0.311 local terms energy: -118.893425 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -32.544 Dist. restrs. and SS energy: 4.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -607.129470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.129470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.241274 (E_RNA) where: Base-Base interactions energy: -439.940 where: short stacking energy: -165.875 Base-Backbone interact. energy: -0.367 local terms energy: -166.934646 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -35.871 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -49.479 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: 10 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -595.237651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.237651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.573078 (E_RNA) where: Base-Base interactions energy: -436.320 where: short stacking energy: -170.294 Base-Backbone interact. energy: -0.001 local terms energy: -159.416200 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -581.330347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.330347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.533030 (E_RNA) where: Base-Base interactions energy: -426.560 where: short stacking energy: -165.584 Base-Backbone interact. energy: -0.593 local terms energy: -154.380627 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -584.951410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.951410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.166925 (E_RNA) where: Base-Base interactions energy: -425.974 where: short stacking energy: -165.426 Base-Backbone interact. energy: -0.004 local terms energy: -159.189059 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -47.730 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -560.547340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.547340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.847951 (E_RNA) where: Base-Base interactions energy: -419.968 where: short stacking energy: -159.720 Base-Backbone interact. energy: -0.003 local terms energy: -140.877086 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -46.883 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: 4 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -572.841016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.841016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.400468 (E_RNA) where: Base-Base interactions energy: -419.780 where: short stacking energy: -161.206 Base-Backbone interact. energy: -0.007 local terms energy: -153.612843 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -51.016 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: 7, replica: 6 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -572.213660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.213660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.483269 (E_RNA) where: Base-Base interactions energy: -421.026 where: short stacking energy: -159.000 Base-Backbone interact. energy: -0.017 local terms energy: -151.439992 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -50.623 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: 1 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -549.576295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.576295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.819895 (E_RNA) where: Base-Base interactions energy: -406.009 where: short stacking energy: -157.344 Base-Backbone interact. energy: -0.186 local terms energy: -144.625419 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -48.334 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -496.122299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.122299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.325085 (E_RNA) where: Base-Base interactions energy: -370.558 where: short stacking energy: -136.594 Base-Backbone interact. energy: -1.550 local terms energy: -126.217882 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -38.064 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -487.948849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.948849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.771961 (E_RNA) where: Base-Base interactions energy: -366.980 where: short stacking energy: -130.797 Base-Backbone interact. energy: 0.024 local terms energy: -121.816460 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -34.343 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -598.400754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.400754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.967267 (E_RNA) where: Base-Base interactions energy: -429.693 where: short stacking energy: -164.726 Base-Backbone interact. energy: -0.001 local terms energy: -169.272808 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -51.025 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: 2, replica: 2 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -594.906596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.906596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.093141 (E_RNA) where: Base-Base interactions energy: -436.656 where: short stacking energy: -169.313 Base-Backbone interact. energy: -0.041 local terms energy: -158.396359 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -50.386 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: 8 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -590.274527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.274527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.611853 (E_RNA) where: Base-Base interactions energy: -432.525 where: short stacking energy: -165.375 Base-Backbone interact. energy: -0.002 local terms energy: -158.084175 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -34.497 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -47.674 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -570.525639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.525639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.013323 (E_RNA) where: Base-Base interactions energy: -424.693 where: short stacking energy: -161.910 Base-Backbone interact. energy: -0.368 local terms energy: -145.952343 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -48.730 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: 4 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -574.641418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.641418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.971284 (E_RNA) where: Base-Base interactions energy: -422.272 where: short stacking energy: -163.188 Base-Backbone interact. energy: -0.422 local terms energy: -152.277020 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -49.991 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: 6, replica: 5 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -558.908145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.908145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.060389 (E_RNA) where: Base-Base interactions energy: -421.534 where: short stacking energy: -160.055 Base-Backbone interact. energy: -0.004 local terms energy: -137.522688 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -47.650 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -558.252551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.252551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.243171 (E_RNA) where: Base-Base interactions energy: -409.685 where: short stacking energy: -156.730 Base-Backbone interact. energy: 1.120 local terms energy: -150.678585 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -47.528 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: 8, replica: 6 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -552.208935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.208935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.425442 (E_RNA) where: Base-Base interactions energy: -410.121 where: short stacking energy: -157.343 Base-Backbone interact. energy: -0.005 local terms energy: -142.299444 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -47.631 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: 3 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -492.284600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.284600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.872505 (E_RNA) where: Base-Base interactions energy: -368.432 where: short stacking energy: -131.695 Base-Backbone interact. energy: -0.211 local terms energy: -130.229443 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -40.264 Dist. restrs. and SS energy: 6.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -492.039070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.039070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.399531 (E_RNA) where: Base-Base interactions energy: -389.276 where: short stacking energy: -138.784 Base-Backbone interact. energy: 2.022 local terms energy: -105.146101 where: bonds (distance) C4'-P energy: -8.500 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -36.158 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -602.062977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.062977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.337769 (E_RNA) where: Base-Base interactions energy: -443.342 where: short stacking energy: -168.861 Base-Backbone interact. energy: -0.001 local terms energy: -158.994452 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -50.299 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -605.154730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.154730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.399546 (E_RNA) where: Base-Base interactions energy: -432.447 where: short stacking energy: -170.098 Base-Backbone interact. energy: -0.004 local terms energy: -174.057535 where: bonds (distance) C4'-P energy: -31.413 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -28.734 tors. eta vs tors. theta energy: -51.980 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.109 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -595.349747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.349747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.727558 (E_RNA) where: Base-Base interactions energy: -425.020 where: short stacking energy: -163.647 Base-Backbone interact. energy: -0.005 local terms energy: -170.702603 where: bonds (distance) C4'-P energy: -30.521 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -49.814 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: 9 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -582.506994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.506994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.765282 (E_RNA) where: Base-Base interactions energy: -428.557 where: short stacking energy: -166.376 Base-Backbone interact. energy: -0.002 local terms energy: -154.797982 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -576.115732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.115732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.318821 (E_RNA) where: Base-Base interactions energy: -420.997 where: short stacking energy: -157.105 Base-Backbone interact. energy: -0.010 local terms energy: -155.311787 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -49.110 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: 1 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -571.379941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.379941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.674931 (E_RNA) where: Base-Base interactions energy: -421.041 where: short stacking energy: -162.113 Base-Backbone interact. energy: -0.013 local terms energy: -150.621451 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -558.707547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.707547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.041744 (E_RNA) where: Base-Base interactions energy: -414.777 where: short stacking energy: -161.593 Base-Backbone interact. energy: -0.021 local terms energy: -144.582338 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -47.410 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -512.098534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.098534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.553237 (E_RNA) where: Base-Base interactions energy: -385.636 where: short stacking energy: -149.192 Base-Backbone interact. energy: -0.062 local terms energy: -129.855574 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -37.211 Dist. restrs. and SS energy: 3.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -552.279893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.279893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.627522 (E_RNA) where: Base-Base interactions energy: -411.157 where: short stacking energy: -153.379 Base-Backbone interact. energy: -0.159 local terms energy: -141.311861 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -49.557 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: 10, replica: 7 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -505.569908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.569908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.893681 (E_RNA) where: Base-Base interactions energy: -370.600 where: short stacking energy: -132.346 Base-Backbone interact. energy: -2.939 local terms energy: -133.354680 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -36.382 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: 1, replica: 8 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -603.311665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.311665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.444685 (E_RNA) where: Base-Base interactions energy: -442.729 where: short stacking energy: -169.590 Base-Backbone interact. energy: -0.001 local terms energy: -161.087829 where: bonds (distance) C4'-P energy: -31.546 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -595.331199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.331199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.742882 (E_RNA) where: Base-Base interactions energy: -430.447 where: short stacking energy: -166.301 Base-Backbone interact. energy: 0.371 local terms energy: -165.667262 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -34.490 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -49.567 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: 3, replica: 9 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -596.813026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.813026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.872894 (E_RNA) where: Base-Base interactions energy: -441.283 where: short stacking energy: -167.208 Base-Backbone interact. energy: -0.001 local terms energy: -155.588238 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -49.092 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: 4, replica: 2 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -586.460774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.460774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.801019 (E_RNA) where: Base-Base interactions energy: -432.161 where: short stacking energy: -162.714 Base-Backbone interact. energy: -0.002 local terms energy: -154.638263 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -49.954 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: 1 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -576.720450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.720450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.028362 (E_RNA) where: Base-Base interactions energy: -426.049 where: short stacking energy: -165.112 Base-Backbone interact. energy: -0.004 local terms energy: -150.975865 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -50.968 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -565.468492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.468492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.807930 (E_RNA) where: Base-Base interactions energy: -418.066 where: short stacking energy: -163.415 Base-Backbone interact. energy: -0.004 local terms energy: -147.737243 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -46.933 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: 5 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -549.015919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.015919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.271441 (E_RNA) where: Base-Base interactions energy: -415.542 where: short stacking energy: -159.358 Base-Backbone interact. energy: -0.008 local terms energy: -133.721660 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -45.848 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: 8, replica: 3 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -509.118265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.118265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.075068 (E_RNA) where: Base-Base interactions energy: -377.265 where: short stacking energy: -140.806 Base-Backbone interact. energy: 1.782 local terms energy: -134.591602 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -36.766 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -564.731327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.731327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.134576 (E_RNA) where: Base-Base interactions energy: -417.452 where: short stacking energy: -162.307 Base-Backbone interact. energy: -0.001 local terms energy: -147.681286 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -494.900291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.900291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.304986 (E_RNA) where: Base-Base interactions energy: -373.276 where: short stacking energy: -137.107 Base-Backbone interact. energy: 0.479 local terms energy: -124.507739 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -39.558 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -604.265500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.265500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.423293 (E_RNA) where: Base-Base interactions energy: -441.740 where: short stacking energy: -167.198 Base-Backbone interact. energy: -0.003 local terms energy: -163.163725 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -51.929 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -601.234062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.234062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.489769 (E_RNA) where: Base-Base interactions energy: -439.798 where: short stacking energy: -172.171 Base-Backbone interact. energy: -0.000 local terms energy: -161.691230 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -50.105 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: 429 Temperature: 1.000000 Total energy: -589.610064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.610064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.901325 (E_RNA) where: Base-Base interactions energy: -430.507 where: short stacking energy: -163.551 Base-Backbone interact. energy: -0.042 local terms energy: -159.352216 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -51.434 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -593.644297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.644297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.963943 (E_RNA) where: Base-Base interactions energy: -429.131 where: short stacking energy: -168.997 Base-Backbone interact. energy: -0.001 local terms energy: -164.831247 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -49.336 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: 1 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -574.451373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.451373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.752980 (E_RNA) where: Base-Base interactions energy: -428.960 where: short stacking energy: -163.514 Base-Backbone interact. energy: -0.008 local terms energy: -145.784502 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -46.275 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -566.576678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.576678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.762434 (E_RNA) where: Base-Base interactions energy: -416.803 where: short stacking energy: -165.088 Base-Backbone interact. energy: -0.016 local terms energy: -149.943091 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -49.042 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: 5 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -537.710327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.710327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.175091 (E_RNA) where: Base-Base interactions energy: -406.058 where: short stacking energy: -154.408 Base-Backbone interact. energy: -0.036 local terms energy: -132.081109 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -46.734 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -559.708835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.708835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.344425 (E_RNA) where: Base-Base interactions energy: -419.012 where: short stacking energy: -165.596 Base-Backbone interact. energy: -0.323 local terms energy: -141.716847 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -498.916553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.916553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.294018 (E_RNA) where: Base-Base interactions energy: -376.205 where: short stacking energy: -136.327 Base-Backbone interact. energy: -1.565 local terms energy: -123.524061 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -34.401 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -491.149978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.149978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.181954 (E_RNA) where: Base-Base interactions energy: -361.851 where: short stacking energy: -134.050 Base-Backbone interact. energy: 1.509 local terms energy: -132.840395 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -37.101 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -605.550257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.550257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.952742 (E_RNA) where: Base-Base interactions energy: -430.573 where: short stacking energy: -169.472 Base-Backbone interact. energy: -0.574 local terms energy: -174.805771 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -36.581 flat angles P-C4'-P energy: -27.988 tors. eta vs tors. theta energy: -51.499 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: 9 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -594.533237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.533237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.810357 (E_RNA) where: Base-Base interactions energy: -441.964 where: short stacking energy: -166.489 Base-Backbone interact. energy: -0.001 local terms energy: -152.845630 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -50.517 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: 430 Temperature: 1.000000 Total energy: -598.151972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.151972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.325521 (E_RNA) where: Base-Base interactions energy: -440.433 where: short stacking energy: -169.210 Base-Backbone interact. energy: -0.161 local terms energy: -157.731197 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -48.991 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -594.482320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.482320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.874269 (E_RNA) where: Base-Base interactions energy: -434.334 where: short stacking energy: -165.746 Base-Backbone interact. energy: -0.000 local terms energy: -160.540259 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -586.161355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.161355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.627196 (E_RNA) where: Base-Base interactions energy: -427.961 where: short stacking energy: -166.174 Base-Backbone interact. energy: -0.001 local terms energy: -158.665170 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -33.811 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -47.030 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: 1 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -575.503280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.503280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.563583 (E_RNA) where: Base-Base interactions energy: -425.945 where: short stacking energy: -161.985 Base-Backbone interact. energy: -0.130 local terms energy: -149.489519 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -48.284 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: 7, replica: 6 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -561.823567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.823567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.658299 (E_RNA) where: Base-Base interactions energy: -417.966 where: short stacking energy: -157.461 Base-Backbone interact. energy: -0.290 local terms energy: -144.402496 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -47.752 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: 5 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -526.604744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.604744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.922005 (E_RNA) where: Base-Base interactions energy: -393.574 where: short stacking energy: -146.481 Base-Backbone interact. energy: -0.001 local terms energy: -133.346782 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -42.798 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -501.800715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.800715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.772999 (E_RNA) where: Base-Base interactions energy: -376.735 where: short stacking energy: -144.562 Base-Backbone interact. energy: 0.030 local terms energy: -129.067083 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -37.779 Dist. restrs. and SS energy: 3.972 (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: 3 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -491.917287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.917287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.707830 (E_RNA) where: Base-Base interactions energy: -377.925 where: short stacking energy: -142.986 Base-Backbone interact. energy: -1.364 local terms energy: -119.418889 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -35.027 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: 8 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -606.802129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.802129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.302457 (E_RNA) where: Base-Base interactions energy: -437.101 where: short stacking energy: -175.425 Base-Backbone interact. energy: -0.239 local terms energy: -169.962340 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -53.393 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -604.359062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.359062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.594549 (E_RNA) where: Base-Base interactions energy: -442.451 where: short stacking energy: -173.335 Base-Backbone interact. energy: -0.000 local terms energy: -162.681192 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -590.002448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.002448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.307903 (E_RNA) where: Base-Base interactions energy: -427.528 where: short stacking energy: -168.174 Base-Backbone interact. energy: -0.001 local terms energy: -162.922015 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -50.722 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -589.221741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.221741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.454601 (E_RNA) where: Base-Base interactions energy: -429.965 where: short stacking energy: -167.711 Base-Backbone interact. energy: -0.005 local terms energy: -159.485406 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -32.371 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -584.697158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.697158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.134644 (E_RNA) where: Base-Base interactions energy: -426.554 where: short stacking energy: -167.562 Base-Backbone interact. energy: -0.010 local terms energy: -159.382332 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -559.071357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.071357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.665885 (E_RNA) where: Base-Base interactions energy: -412.743 where: short stacking energy: -158.996 Base-Backbone interact. energy: -0.012 local terms energy: -146.911061 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -47.780 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -563.020869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.020869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.326761 (E_RNA) where: Base-Base interactions energy: -410.539 where: short stacking energy: -152.687 Base-Backbone interact. energy: -0.001 local terms energy: -152.786833 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -528.910112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.910112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.465336 (E_RNA) where: Base-Base interactions energy: -390.082 where: short stacking energy: -143.724 Base-Backbone interact. energy: -0.047 local terms energy: -139.336252 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -37.689 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: 431 Temperature: 1.300000 Total energy: -531.468309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.468309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.694000 (E_RNA) where: Base-Base interactions energy: -399.336 where: short stacking energy: -153.329 Base-Backbone interact. energy: -0.885 local terms energy: -131.473944 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -42.847 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: 10, replica: 3 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -498.603515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.603515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.504553 (E_RNA) where: Base-Base interactions energy: -378.435 where: short stacking energy: -133.294 Base-Backbone interact. energy: 1.143 local terms energy: -123.212341 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -35.766 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: 8 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -611.577638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.577638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.142073 (E_RNA) where: Base-Base interactions energy: -437.306 where: short stacking energy: -170.057 Base-Backbone interact. energy: -0.001 local terms energy: -175.329208 where: bonds (distance) C4'-P energy: -32.167 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -27.740 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -598.025427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.025427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.391633 (E_RNA) where: Base-Base interactions energy: -442.814 where: short stacking energy: -171.888 Base-Backbone interact. energy: -0.006 local terms energy: -155.572009 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -34.510 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -50.394 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: 4 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -593.269304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.269304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.460986 (E_RNA) where: Base-Base interactions energy: -429.441 where: short stacking energy: -165.962 Base-Backbone interact. energy: -0.000 local terms energy: -164.020052 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -49.928 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -587.154360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.154360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.375824 (E_RNA) where: Base-Base interactions energy: -419.377 where: short stacking energy: -165.271 Base-Backbone interact. energy: -0.148 local terms energy: -167.850845 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -50.991 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: 5, replica: 6 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -573.590590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.590590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.796204 (E_RNA) where: Base-Base interactions energy: -425.919 where: short stacking energy: -168.256 Base-Backbone interact. energy: -0.002 local terms energy: -147.874649 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -47.283 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -573.450213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.450213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.705666 (E_RNA) where: Base-Base interactions energy: -422.540 where: short stacking energy: -161.052 Base-Backbone interact. energy: -0.001 local terms energy: -152.236554 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.072 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -533.895954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.895954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.488844 (E_RNA) where: Base-Base interactions energy: -398.071 where: short stacking energy: -148.202 Base-Backbone interact. energy: -0.050 local terms energy: -136.368161 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -39.164 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -549.579272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.579272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.073918 (E_RNA) where: Base-Base interactions energy: -417.159 where: short stacking energy: -156.407 Base-Backbone interact. energy: 0.963 local terms energy: -133.877524 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -45.660 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -543.776618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.776618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.331100 (E_RNA) where: Base-Base interactions energy: -410.823 where: short stacking energy: -159.547 Base-Backbone interact. energy: -0.180 local terms energy: -133.327764 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -45.387 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: 10, replica: 3 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -483.804344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.804344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.311322 (E_RNA) where: Base-Base interactions energy: -362.126 where: short stacking energy: -130.159 Base-Backbone interact. energy: 0.533 local terms energy: -128.717922 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -39.079 Dist. restrs. and SS energy: 6.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -609.534570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.534570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.682893 (E_RNA) where: Base-Base interactions energy: -443.128 where: short stacking energy: -173.111 Base-Backbone interact. energy: -0.002 local terms energy: -166.909035 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -52.683 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -595.553938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.553938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.777426 (E_RNA) where: Base-Base interactions energy: -442.070 where: short stacking energy: -169.501 Base-Backbone interact. energy: -0.002 local terms energy: -153.705460 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -50.943 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -590.845383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.845383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.241636 (E_RNA) where: Base-Base interactions energy: -434.155 where: short stacking energy: -171.245 Base-Backbone interact. energy: -0.001 local terms energy: -157.085481 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -49.008 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: 4, replica: 6 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -577.324811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.324811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.619792 (E_RNA) where: Base-Base interactions energy: -432.515 where: short stacking energy: -167.471 Base-Backbone interact. energy: -0.007 local terms energy: -146.098009 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -583.800579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.800579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.263653 (E_RNA) where: Base-Base interactions energy: -428.333 where: short stacking energy: -165.730 Base-Backbone interact. energy: -0.018 local terms energy: -155.912519 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -48.119 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: 6, replica: 7 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -548.410909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.410909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.893309 (E_RNA) where: Base-Base interactions energy: -405.853 where: short stacking energy: -145.084 Base-Backbone interact. energy: -0.356 local terms energy: -142.684726 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -39.225 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: 7, replica: 10 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -556.129712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.129712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.321063 (E_RNA) where: Base-Base interactions energy: -421.106 where: short stacking energy: -157.977 Base-Backbone interact. energy: -0.001 local terms energy: -135.214464 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -46.196 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -544.880117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.880117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.296579 (E_RNA) where: Base-Base interactions energy: -405.852 where: short stacking energy: -158.331 Base-Backbone interact. energy: -0.228 local terms energy: -139.216534 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -47.557 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: 9, replica: 1 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -539.791941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.791941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.130919 (E_RNA) where: Base-Base interactions energy: -399.424 where: short stacking energy: -145.474 Base-Backbone interact. energy: -0.113 local terms energy: -140.594111 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -46.343 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: 10, replica: 3 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -472.802362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.802362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.875325 (E_RNA) where: Base-Base interactions energy: -350.504 where: short stacking energy: -129.998 Base-Backbone interact. energy: -0.120 local terms energy: -126.251480 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -38.273 Dist. restrs. and SS energy: 4.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -612.024378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.024378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.246237 (E_RNA) where: Base-Base interactions energy: -438.477 where: short stacking energy: -167.274 Base-Backbone interact. energy: -0.291 local terms energy: -173.478065 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -28.647 tors. eta vs tors. theta energy: -51.360 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: 2 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -608.257078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.257078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.367484 (E_RNA) where: Base-Base interactions energy: -441.625 where: short stacking energy: -174.945 Base-Backbone interact. energy: -0.002 local terms energy: -168.913894 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.174 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -588.889669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.889669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.271427 (E_RNA) where: Base-Base interactions energy: -424.260 where: short stacking energy: -165.980 Base-Backbone interact. energy: -0.019 local terms energy: -164.992910 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -50.615 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: 6 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -578.353800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.353800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.984524 (E_RNA) where: Base-Base interactions energy: -412.567 where: short stacking energy: -154.451 Base-Backbone interact. energy: -0.004 local terms energy: -166.413474 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -581.222041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.222041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.381741 (E_RNA) where: Base-Base interactions energy: -428.530 where: short stacking energy: -162.668 Base-Backbone interact. energy: -0.033 local terms energy: -152.818452 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -49.324 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: 7 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -529.810183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.810183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.830685 (E_RNA) where: Base-Base interactions energy: -388.538 where: short stacking energy: -147.746 Base-Backbone interact. energy: -1.440 local terms energy: -140.852693 where: bonds (distance) C4'-P energy: -30.149 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -37.623 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -564.876012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.876012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.158254 (E_RNA) where: Base-Base interactions energy: -417.774 where: short stacking energy: -161.770 Base-Backbone interact. energy: -0.026 local terms energy: -147.358009 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -47.214 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: 434 Temperature: 1.250000 Total energy: -550.173596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.173596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.587074 (E_RNA) where: Base-Base interactions energy: -411.562 where: short stacking energy: -157.333 Base-Backbone interact. energy: -0.129 local terms energy: -139.059856 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -537.456328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.456328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.703986 (E_RNA) where: Base-Base interactions energy: -398.996 where: short stacking energy: -157.655 Base-Backbone interact. energy: -0.017 local terms energy: -139.690595 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -47.136 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -468.865861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.865861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.601918 (E_RNA) where: Base-Base interactions energy: -356.506 where: short stacking energy: -123.657 Base-Backbone interact. energy: 3.933 local terms energy: -118.028949 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -35.380 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -596.164579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.164579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.305717 (E_RNA) where: Base-Base interactions energy: -440.961 where: short stacking energy: -172.535 Base-Backbone interact. energy: -0.001 local terms energy: -155.344271 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -49.669 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: 4 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -601.386097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.386097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.802539 (E_RNA) where: Base-Base interactions energy: -439.893 where: short stacking energy: -170.800 Base-Backbone interact. energy: -0.000 local terms energy: -161.909352 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -49.491 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: 3, replica: 2 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -587.833946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.833946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.138156 (E_RNA) where: Base-Base interactions energy: -429.367 where: short stacking energy: -167.571 Base-Backbone interact. energy: -0.002 local terms energy: -161.884498 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -51.708 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.115 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -582.996499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.996499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.248903 (E_RNA) where: Base-Base interactions energy: -431.117 where: short stacking energy: -162.344 Base-Backbone interact. energy: -0.239 local terms energy: -151.892215 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -49.118 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: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -564.071396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.071396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.790401 (E_RNA) where: Base-Base interactions energy: -407.979 where: short stacking energy: -162.629 Base-Backbone interact. energy: -0.610 local terms energy: -156.200811 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -33.458 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -559.217076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.217076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.797372 (E_RNA) where: Base-Base interactions energy: -419.852 where: short stacking energy: -159.208 Base-Backbone interact. energy: 0.473 local terms energy: -140.418362 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -47.474 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: 7, replica: 7 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -521.424739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.424739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.676270 (E_RNA) where: Base-Base interactions energy: -381.594 where: short stacking energy: -142.641 Base-Backbone interact. energy: -0.140 local terms energy: -140.942187 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -38.725 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -558.562268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.562268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.487196 (E_RNA) where: Base-Base interactions energy: -412.764 where: short stacking energy: -160.422 Base-Backbone interact. energy: -0.004 local terms energy: -146.719814 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -48.747 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: 9, replica: 10 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -559.465248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.465248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.074406 (E_RNA) where: Base-Base interactions energy: -421.761 where: short stacking energy: -161.364 Base-Backbone interact. energy: -0.009 local terms energy: -138.304700 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -49.640 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: 3 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -485.595906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.595906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.329168 (E_RNA) where: Base-Base interactions energy: -353.439 where: short stacking energy: -116.209 Base-Backbone interact. energy: -0.706 local terms energy: -133.183411 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -39.968 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -609.155379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.155379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.330599 (E_RNA) where: Base-Base interactions energy: -438.368 where: short stacking energy: -165.920 Base-Backbone interact. energy: -0.001 local terms energy: -170.961180 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -51.772 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: 8 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -591.779467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.779467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.977552 (E_RNA) where: Base-Base interactions energy: -436.793 where: short stacking energy: -169.272 Base-Backbone interact. energy: -0.001 local terms energy: -156.915668 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -47.164 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.732 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -584.635024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.635024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.803565 (E_RNA) where: Base-Base interactions energy: -432.342 where: short stacking energy: -158.357 Base-Backbone interact. energy: -0.000 local terms energy: -153.609628 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -46.518 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.148 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -595.591365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.591365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.808374 (E_RNA) where: Base-Base interactions energy: -430.435 where: short stacking energy: -169.193 Base-Backbone interact. energy: -0.001 local terms energy: -167.149827 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -51.941 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.777 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -589.528471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.528471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.625932 (E_RNA) where: Base-Base interactions energy: -429.511 where: short stacking energy: -161.151 Base-Backbone interact. energy: -0.003 local terms energy: -160.112245 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -51.336 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: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -569.117756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.117756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.640914 (E_RNA) where: Base-Base interactions energy: -413.428 where: short stacking energy: -156.789 Base-Backbone interact. energy: -0.001 local terms energy: -156.211612 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -50.986 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: 7, replica: 1 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -553.315748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.315748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.449162 (E_RNA) where: Base-Base interactions energy: -417.027 where: short stacking energy: -155.987 Base-Backbone interact. energy: -0.003 local terms energy: -136.418842 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -18.746 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -46.378 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -517.892598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.892598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.498639 (E_RNA) where: Base-Base interactions energy: -392.451 where: short stacking energy: -139.582 Base-Backbone interact. energy: 2.576 local terms energy: -128.623856 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -38.145 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -545.615756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.615756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.814190 (E_RNA) where: Base-Base interactions energy: -405.493 where: short stacking energy: -154.071 Base-Backbone interact. energy: -0.122 local terms energy: -140.199507 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -47.651 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: 10, replica: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -486.319191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.319191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.327283 (E_RNA) where: Base-Base interactions energy: -348.502 where: short stacking energy: -130.036 Base-Backbone interact. energy: -0.939 local terms energy: -138.886513 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -37.123 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: 1, replica: 4 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -605.406392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.406392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.732511 (E_RNA) where: Base-Base interactions energy: -439.172 where: short stacking energy: -171.272 Base-Backbone interact. energy: -0.001 local terms energy: -166.559371 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -51.319 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: 9 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -596.929498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.929498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.364127 (E_RNA) where: Base-Base interactions energy: -437.006 where: short stacking energy: -164.532 Base-Backbone interact. energy: -0.002 local terms energy: -161.228062 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -51.612 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -593.254699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.254699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.671554 (E_RNA) where: Base-Base interactions energy: -433.122 where: short stacking energy: -170.055 Base-Backbone interact. energy: -0.323 local terms energy: -162.502269 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.276 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -579.677950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.677950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.331838 (E_RNA) where: Base-Base interactions energy: -427.820 where: short stacking energy: -163.106 Base-Backbone interact. energy: -0.125 local terms energy: -152.644918 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -51.151 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -589.233054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.233054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.906168 (E_RNA) where: Base-Base interactions energy: -429.677 where: short stacking energy: -166.873 Base-Backbone interact. energy: -0.168 local terms energy: -160.061549 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -563.265552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.265552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.695616 (E_RNA) where: Base-Base interactions energy: -424.471 where: short stacking energy: -166.498 Base-Backbone interact. energy: -0.003 local terms energy: -139.221785 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -49.032 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: 6 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -551.470954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.470954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.763782 (E_RNA) where: Base-Base interactions energy: -417.585 where: short stacking energy: -161.952 Base-Backbone interact. energy: -0.002 local terms energy: -134.176903 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -47.595 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: 8, replica: 10 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -561.081143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.081143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.645484 (E_RNA) where: Base-Base interactions energy: -415.058 where: short stacking energy: -156.367 Base-Backbone interact. energy: -0.000 local terms energy: -146.587221 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -15.067 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -49.553 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: 9, replica: 7 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -521.259486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.259486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.649090 (E_RNA) where: Base-Base interactions energy: -392.108 where: short stacking energy: -141.618 Base-Backbone interact. energy: -0.097 local terms energy: -131.444621 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -36.254 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: 10, replica: 3 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -484.392832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.392832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.399481 (E_RNA) where: Base-Base interactions energy: -364.140 where: short stacking energy: -134.755 Base-Backbone interact. energy: 1.447 local terms energy: -128.706294 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -41.269 Dist. restrs. and SS energy: 7.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -605.105675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.105675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.395244 (E_RNA) where: Base-Base interactions energy: -441.770 where: short stacking energy: -167.092 Base-Backbone interact. energy: -0.005 local terms energy: -163.619794 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -600.666639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.666639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.759510 (E_RNA) where: Base-Base interactions energy: -440.698 where: short stacking energy: -167.201 Base-Backbone interact. energy: -0.003 local terms energy: -160.267839 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -50.612 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -581.965905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.965905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.360151 (E_RNA) where: Base-Base interactions energy: -420.553 where: short stacking energy: -167.512 Base-Backbone interact. energy: -0.004 local terms energy: -164.648989 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.845 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -573.392667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.392667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.988785 (E_RNA) where: Base-Base interactions energy: -413.133 where: short stacking energy: -156.821 Base-Backbone interact. energy: -0.000 local terms energy: -160.855939 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -49.552 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: 1 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -576.600644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.600644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.068025 (E_RNA) where: Base-Base interactions energy: -416.360 where: short stacking energy: -158.090 Base-Backbone interact. energy: -0.013 local terms energy: -160.694991 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -48.851 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: 2 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -571.497471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.497471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.996941 (E_RNA) where: Base-Base interactions energy: -421.934 where: short stacking energy: -159.998 Base-Backbone interact. energy: -0.004 local terms energy: -150.059031 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -561.560191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.560191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.865351 (E_RNA) where: Base-Base interactions energy: -421.192 where: short stacking energy: -160.992 Base-Backbone interact. energy: -0.262 local terms energy: -143.166957 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -47.030 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.756 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -564.795505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.795505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.216976 (E_RNA) where: Base-Base interactions energy: -420.671 where: short stacking energy: -165.628 Base-Backbone interact. energy: -0.001 local terms energy: -144.544977 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -48.202 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: 9, replica: 3 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -505.828770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.828770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.327482 (E_RNA) where: Base-Base interactions energy: -373.879 where: short stacking energy: -136.233 Base-Backbone interact. energy: -1.411 local terms energy: -134.038084 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -39.927 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: 10, replica: 7 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -489.053015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.053015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.895642 (E_RNA) where: Base-Base interactions energy: -352.250 where: short stacking energy: -126.390 Base-Backbone interact. energy: -0.603 local terms energy: -138.042824 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -41.863 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -607.001989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.001989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.107457 (E_RNA) where: Base-Base interactions energy: -446.156 where: short stacking energy: -171.494 Base-Backbone interact. energy: -0.290 local terms energy: -160.661728 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -34.939 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -50.796 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: 9 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -596.967074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.967074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.139093 (E_RNA) where: Base-Base interactions energy: -436.022 where: short stacking energy: -166.223 Base-Backbone interact. energy: -0.000 local terms energy: -161.116735 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -51.025 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -580.911773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.911773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.986160 (E_RNA) where: Base-Base interactions energy: -434.387 where: short stacking energy: -165.137 Base-Backbone interact. energy: -0.001 local terms energy: -148.169126 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.570 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -582.997032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.997032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.159828 (E_RNA) where: Base-Base interactions energy: -434.733 where: short stacking energy: -163.202 Base-Backbone interact. energy: -0.044 local terms energy: -148.382438 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -49.951 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: 5, replica: 5 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -578.888061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.888061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.117707 (E_RNA) where: Base-Base interactions energy: -425.851 where: short stacking energy: -166.116 Base-Backbone interact. energy: -0.157 local terms energy: -153.124418 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -47.746 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -573.943987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.943987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.326002 (E_RNA) where: Base-Base interactions energy: -420.247 where: short stacking energy: -160.240 Base-Backbone interact. energy: -0.002 local terms energy: -154.077547 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -51.687 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: 10 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -559.182556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.182556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.743866 (E_RNA) where: Base-Base interactions energy: -423.530 where: short stacking energy: -163.898 Base-Backbone interact. energy: -0.012 local terms energy: -136.201592 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -567.886117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.886117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.197832 (E_RNA) where: Base-Base interactions energy: -409.193 where: short stacking energy: -156.213 Base-Backbone interact. energy: -0.001 local terms energy: -159.003523 where: bonds (distance) C4'-P energy: -28.820 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -51.516 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: 9, replica: 3 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -508.427590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.427590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.472257 (E_RNA) where: Base-Base interactions energy: -381.894 where: short stacking energy: -142.294 Base-Backbone interact. energy: -0.205 local terms energy: -127.372756 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -38.403 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -493.851432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.851432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.932855 (E_RNA) where: Base-Base interactions energy: -361.800 where: short stacking energy: -135.619 Base-Backbone interact. energy: -0.818 local terms energy: -132.314829 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -38.717 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -596.340760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.340760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.415712 (E_RNA) where: Base-Base interactions energy: -433.205 where: short stacking energy: -166.039 Base-Backbone interact. energy: -0.002 local terms energy: -163.208833 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -33.389 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -50.978 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -592.213105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.213105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.564814 (E_RNA) where: Base-Base interactions energy: -432.496 where: short stacking energy: -165.354 Base-Backbone interact. energy: -0.002 local terms energy: -160.066999 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -49.776 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: 440 Temperature: 1.000000 Total energy: -584.127110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.127110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.560636 (E_RNA) where: Base-Base interactions energy: -426.412 where: short stacking energy: -166.301 Base-Backbone interact. energy: -0.004 local terms energy: -158.163782 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -51.034 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -579.945620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.945620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.002310 (E_RNA) where: Base-Base interactions energy: -423.140 where: short stacking energy: -151.741 Base-Backbone interact. energy: -0.042 local terms energy: -156.819884 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -49.251 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: 5, replica: 2 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -577.343319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.343319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.673396 (E_RNA) where: Base-Base interactions energy: -425.032 where: short stacking energy: -162.345 Base-Backbone interact. energy: -0.239 local terms energy: -153.809323 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.407 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -570.644126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.644126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.716228 (E_RNA) where: Base-Base interactions energy: -424.190 where: short stacking energy: -170.481 Base-Backbone interact. energy: -0.002 local terms energy: -146.524363 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -561.158580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.158580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.671711 (E_RNA) where: Base-Base interactions energy: -407.456 where: short stacking energy: -163.932 Base-Backbone interact. energy: -0.001 local terms energy: -154.214909 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -49.560 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: 6 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -552.670506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.670506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.198100 (E_RNA) where: Base-Base interactions energy: -418.832 where: short stacking energy: -160.143 Base-Backbone interact. energy: -0.066 local terms energy: -134.300115 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -13.670 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -48.925 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: 3 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -489.782186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.782186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.255165 (E_RNA) where: Base-Base interactions energy: -359.383 where: short stacking energy: -147.002 Base-Backbone interact. energy: -0.585 local terms energy: -135.287485 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -37.666 Dist. restrs. and SS energy: 5.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -501.887407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.887407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.630429 (E_RNA) where: Base-Base interactions energy: -380.180 where: short stacking energy: -143.154 Base-Backbone interact. energy: 0.718 local terms energy: -127.167647 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -38.967 Dist. restrs. and SS energy: 4.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -604.444303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.444303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.533789 (E_RNA) where: Base-Base interactions energy: -437.762 where: short stacking energy: -168.496 Base-Backbone interact. energy: -0.002 local terms energy: -166.770171 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -49.402 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: 2, replica: 8 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -596.632849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.632849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.648034 (E_RNA) where: Base-Base interactions energy: -432.790 where: short stacking energy: -161.097 Base-Backbone interact. energy: -0.006 local terms energy: -163.852315 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -51.617 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -590.611769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.611769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.779349 (E_RNA) where: Base-Base interactions energy: -434.423 where: short stacking energy: -169.575 Base-Backbone interact. energy: -0.001 local terms energy: -156.355656 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -48.903 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: 1 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -576.416443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.416443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.709808 (E_RNA) where: Base-Base interactions energy: -426.184 where: short stacking energy: -162.582 Base-Backbone interact. energy: -0.003 local terms energy: -150.523061 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -47.217 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -583.509336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.509336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.610841 (E_RNA) where: Base-Base interactions energy: -427.651 where: short stacking energy: -162.192 Base-Backbone interact. energy: -0.001 local terms energy: -155.958293 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -47.891 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: 6, replica: 10 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -572.781496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.781496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.113860 (E_RNA) where: Base-Base interactions energy: -414.051 where: short stacking energy: -154.112 Base-Backbone interact. energy: -0.122 local terms energy: -159.380399 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -47.194 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -564.827283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.827283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.270153 (E_RNA) where: Base-Base interactions energy: -422.027 where: short stacking energy: -165.436 Base-Backbone interact. energy: -0.001 local terms energy: -143.242995 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -558.490419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.490419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.829582 (E_RNA) where: Base-Base interactions energy: -412.234 where: short stacking energy: -160.864 Base-Backbone interact. energy: -0.007 local terms energy: -146.589208 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -48.288 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -490.883598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.883598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.504838 (E_RNA) where: Base-Base interactions energy: -378.713 where: short stacking energy: -134.762 Base-Backbone interact. energy: 0.749 local terms energy: -115.541708 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -37.194 Dist. restrs. and SS energy: 2.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -507.971855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.971855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.903257 (E_RNA) where: Base-Base interactions energy: -375.472 where: short stacking energy: -141.442 Base-Backbone interact. energy: 5.469 local terms energy: -138.900502 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -39.072 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -606.208190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.208190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.240143 (E_RNA) where: Base-Base interactions energy: -445.937 where: short stacking energy: -174.883 Base-Backbone interact. energy: -0.001 local terms energy: -160.301696 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -50.681 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: 2, replica: 4 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -593.631582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.631582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.946627 (E_RNA) where: Base-Base interactions energy: -439.295 where: short stacking energy: -173.309 Base-Backbone interact. energy: -0.001 local terms energy: -154.650960 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -49.028 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: 442 Temperature: 1.000000 Total energy: -586.266097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.266097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.424657 (E_RNA) where: Base-Base interactions energy: -426.381 where: short stacking energy: -165.688 Base-Backbone interact. energy: -0.000 local terms energy: -160.043157 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -49.184 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: 4, replica: 9 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -586.696404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.696404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.831875 (E_RNA) where: Base-Base interactions energy: -436.570 where: short stacking energy: -169.693 Base-Backbone interact. energy: -0.002 local terms energy: -150.475468 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.135 (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: 10 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -580.037879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.037879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.275437 (E_RNA) where: Base-Base interactions energy: -434.541 where: short stacking energy: -168.376 Base-Backbone interact. energy: -0.002 local terms energy: -145.795552 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -567.633140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.633140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.027875 (E_RNA) where: Base-Base interactions energy: -420.143 where: short stacking energy: -157.100 Base-Backbone interact. energy: -0.415 local terms energy: -149.961326 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.491 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -556.643425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.643425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.922286 (E_RNA) where: Base-Base interactions energy: -407.776 where: short stacking energy: -160.407 Base-Backbone interact. energy: -0.005 local terms energy: -149.141051 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -47.457 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -550.650215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.650215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.054376 (E_RNA) where: Base-Base interactions energy: -413.996 where: short stacking energy: -160.883 Base-Backbone interact. energy: -0.007 local terms energy: -137.051552 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -46.584 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: 3 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -487.225152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.225152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.987618 (E_RNA) where: Base-Base interactions energy: -356.459 where: short stacking energy: -128.199 Base-Backbone interact. energy: -0.339 local terms energy: -133.189761 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -40.769 Dist. restrs. and SS energy: 2.762 (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: 7 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -504.679951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.679951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.683509 (E_RNA) where: Base-Base interactions energy: -372.750 where: short stacking energy: -141.671 Base-Backbone interact. energy: -0.538 local terms energy: -133.395542 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -41.000 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: 1, replica: 8 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -596.436644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.436644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.633991 (E_RNA) where: Base-Base interactions energy: -438.088 where: short stacking energy: -167.717 Base-Backbone interact. energy: 1.486 local terms energy: -160.721911 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -51.466 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -594.054610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.054610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.172865 (E_RNA) where: Base-Base interactions energy: -429.776 where: short stacking energy: -164.225 Base-Backbone interact. energy: -0.065 local terms energy: -164.331996 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -50.737 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: 3, replica: 4 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -596.439373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.439373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.735409 (E_RNA) where: Base-Base interactions energy: -432.491 where: short stacking energy: -168.680 Base-Backbone interact. energy: -0.212 local terms energy: -164.032974 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -35.678 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -49.639 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: 443 Temperature: 1.050000 Total energy: -586.672629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.672629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.188896 (E_RNA) where: Base-Base interactions energy: -429.217 where: short stacking energy: -172.516 Base-Backbone interact. energy: -0.000 local terms energy: -158.671510 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -582.831412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.831412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.344141 (E_RNA) where: Base-Base interactions energy: -437.617 where: short stacking energy: -168.465 Base-Backbone interact. energy: -0.002 local terms energy: -146.756004 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -51.103 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -564.708634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.708634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.976557 (E_RNA) where: Base-Base interactions energy: -416.741 where: short stacking energy: -157.461 Base-Backbone interact. energy: -0.001 local terms energy: -148.235507 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -47.460 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: 7, replica: 2 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -567.723883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.723883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.084128 (E_RNA) where: Base-Base interactions energy: -420.293 where: short stacking energy: -163.497 Base-Backbone interact. energy: -0.454 local terms energy: -147.532579 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -542.497955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.497955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.937367 (E_RNA) where: Base-Base interactions energy: -401.609 where: short stacking energy: -155.928 Base-Backbone interact. energy: -0.010 local terms energy: -141.536729 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -46.701 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -494.721018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.721018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.611893 (E_RNA) where: Base-Base interactions energy: -372.808 where: short stacking energy: -139.191 Base-Backbone interact. energy: -0.591 local terms energy: -123.212653 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -13.422 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -37.574 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -507.610295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.610295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.605963 (E_RNA) where: Base-Base interactions energy: -380.366 where: short stacking energy: -142.501 Base-Backbone interact. energy: 2.578 local terms energy: -130.818474 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -39.818 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -600.824278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.824278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.965073 (E_RNA) where: Base-Base interactions energy: -438.940 where: short stacking energy: -164.763 Base-Backbone interact. energy: -0.001 local terms energy: -163.074510 where: bonds (distance) C4'-P energy: -32.615 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -47.313 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.051 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -594.006290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.006290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.073321 (E_RNA) where: Base-Base interactions energy: -436.214 where: short stacking energy: -167.714 Base-Backbone interact. energy: -0.016 local terms energy: -157.842601 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -591.468565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.468565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.758282 (E_RNA) where: Base-Base interactions energy: -438.128 where: short stacking energy: -168.845 Base-Backbone interact. energy: -0.001 local terms energy: -153.629689 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -51.863 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: 4, replica: 10 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -587.968717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.968717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.417246 (E_RNA) where: Base-Base interactions energy: -428.826 where: short stacking energy: -164.832 Base-Backbone interact. energy: -0.001 local terms energy: -160.169845 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -47.305 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -579.644191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.644191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.952682 (E_RNA) where: Base-Base interactions energy: -427.367 where: short stacking energy: -164.583 Base-Backbone interact. energy: -0.124 local terms energy: -152.461908 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -52.163 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -574.280143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.280143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.363747 (E_RNA) where: Base-Base interactions energy: -417.310 where: short stacking energy: -158.209 Base-Backbone interact. energy: -0.163 local terms energy: -156.891420 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -48.049 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: 7, replica: 2 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -571.770518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.770518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.170501 (E_RNA) where: Base-Base interactions energy: -420.369 where: short stacking energy: -159.150 Base-Backbone interact. energy: -0.001 local terms energy: -152.363475 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -47.419 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -535.024575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.024575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.786994 (E_RNA) where: Base-Base interactions energy: -413.623 where: short stacking energy: -154.029 Base-Backbone interact. energy: -0.123 local terms energy: -122.040692 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -15.271 flat angles C4'-P-C4' energy: -21.673 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -44.489 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: 9, replica: 7 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -524.528930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.528930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.484173 (E_RNA) where: Base-Base interactions energy: -393.934 where: short stacking energy: -151.213 Base-Backbone interact. energy: -1.395 local terms energy: -130.155328 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -40.422 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -488.765741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.765741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.533631 (E_RNA) where: Base-Base interactions energy: -369.989 where: short stacking energy: -134.127 Base-Backbone interact. energy: 1.914 local terms energy: -121.458687 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -38.820 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: 1, replica: 8 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -601.850222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.850222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.927832 (E_RNA) where: Base-Base interactions energy: -444.281 where: short stacking energy: -168.007 Base-Backbone interact. energy: -0.001 local terms energy: -160.293608 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.648 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -592.138278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.138278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.630572 (E_RNA) where: Base-Base interactions energy: -424.268 where: short stacking energy: -161.065 Base-Backbone interact. energy: 0.090 local terms energy: -168.452009 where: bonds (distance) C4'-P energy: -30.961 bonds (distance) P-C4' energy: -34.763 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -48.481 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: 1 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -587.071426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.071426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.313569 (E_RNA) where: Base-Base interactions energy: -430.612 where: short stacking energy: -169.927 Base-Backbone interact. energy: -0.001 local terms energy: -156.701348 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -48.049 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -584.672858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.672858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.984222 (E_RNA) where: Base-Base interactions energy: -426.383 where: short stacking energy: -166.247 Base-Backbone interact. energy: -0.004 local terms energy: -158.597460 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -49.298 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: 10 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -595.383863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.383863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.566543 (E_RNA) where: Base-Base interactions energy: -427.880 where: short stacking energy: -166.198 Base-Backbone interact. energy: -0.000 local terms energy: -167.686657 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -50.889 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: 2 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -577.080905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.080905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.049142 (E_RNA) where: Base-Base interactions energy: -416.780 where: short stacking energy: -161.164 Base-Backbone interact. energy: -0.017 local terms energy: -161.484720 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -31.793 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -52.201 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -558.622402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.622402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.824638 (E_RNA) where: Base-Base interactions energy: -413.218 where: short stacking energy: -155.205 Base-Backbone interact. energy: -0.001 local terms energy: -145.605996 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -535.331624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.331624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.617183 (E_RNA) where: Base-Base interactions energy: -402.015 where: short stacking energy: -146.654 Base-Backbone interact. energy: -0.672 local terms energy: -132.930155 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -21.794 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -46.691 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: 9, replica: 7 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -511.462080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.462080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.253151 (E_RNA) where: Base-Base interactions energy: -396.522 where: short stacking energy: -146.386 Base-Backbone interact. energy: 0.550 local terms energy: -116.281231 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -17.530 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -37.704 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: 10, replica: 3 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -481.983503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.983503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.467256 (E_RNA) where: Base-Base interactions energy: -358.204 where: short stacking energy: -133.349 Base-Backbone interact. energy: 0.598 local terms energy: -126.862168 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -37.935 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -610.323973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.323973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.748555 (E_RNA) where: Base-Base interactions energy: -447.611 where: short stacking energy: -171.669 Base-Backbone interact. energy: -0.001 local terms energy: -163.136795 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -35.357 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -50.259 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -590.875753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.875753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.013059 (E_RNA) where: Base-Base interactions energy: -437.947 where: short stacking energy: -164.740 Base-Backbone interact. energy: -0.001 local terms energy: -153.349746 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -50.792 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -593.382240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.382240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.708564 (E_RNA) where: Base-Base interactions energy: -428.998 where: short stacking energy: -163.478 Base-Backbone interact. energy: -0.001 local terms energy: -166.586329 where: bonds (distance) C4'-P energy: -29.507 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -51.261 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.876 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -590.908587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.908587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.083763 (E_RNA) where: Base-Base interactions energy: -433.192 where: short stacking energy: -170.147 Base-Backbone interact. energy: -0.576 local terms energy: -157.316064 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -568.404293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.404293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.195328 (E_RNA) where: Base-Base interactions energy: -423.533 where: short stacking energy: -164.857 Base-Backbone interact. energy: -0.588 local terms energy: -145.074256 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -45.389 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: 6, replica: 10 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -565.178794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.178794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.418343 (E_RNA) where: Base-Base interactions energy: -411.118 where: short stacking energy: -157.211 Base-Backbone interact. energy: 0.378 local terms energy: -154.677653 where: bonds (distance) C4'-P energy: -30.736 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -48.106 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: 9 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -565.583833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.583833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.998646 (E_RNA) where: Base-Base interactions energy: -403.180 where: short stacking energy: -152.369 Base-Backbone interact. energy: -0.001 local terms energy: -162.818090 where: bonds (distance) C4'-P energy: -32.187 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -50.129 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: 5 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -548.347825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.347825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.523673 (E_RNA) where: Base-Base interactions energy: -420.920 where: short stacking energy: -159.722 Base-Backbone interact. energy: -0.010 local terms energy: -127.699962 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -14.614 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -45.695 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -498.132305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.132305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.402713 (E_RNA) where: Base-Base interactions energy: -399.593 where: short stacking energy: -147.553 Base-Backbone interact. energy: 4.171 local terms energy: -102.980618 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -13.888 flat angles C4'-P-C4' energy: -18.104 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -36.697 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: 10, replica: 7 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -505.534332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.534332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.314994 (E_RNA) where: Base-Base interactions energy: -378.893 where: short stacking energy: -138.848 Base-Backbone interact. energy: -0.777 local terms energy: -127.644309 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -38.756 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -609.068674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.068674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.724349 (E_RNA) where: Base-Base interactions energy: -439.784 where: short stacking energy: -168.813 Base-Backbone interact. energy: -0.001 local terms energy: -169.939708 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -36.167 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -50.763 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -603.920533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.920533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.118145 (E_RNA) where: Base-Base interactions energy: -443.042 where: short stacking energy: -164.593 Base-Backbone interact. energy: -0.002 local terms energy: -161.073894 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -35.183 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -51.084 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: 8 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -586.414193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.414193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.571934 (E_RNA) where: Base-Base interactions energy: -434.341 where: short stacking energy: -165.190 Base-Backbone interact. energy: -0.028 local terms energy: -152.307640 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -587.002721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.002721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.455213 (E_RNA) where: Base-Base interactions energy: -431.647 where: short stacking energy: -165.866 Base-Backbone interact. energy: -0.002 local terms energy: -155.806296 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -49.100 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: 2 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -579.270688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.270688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.706611 (E_RNA) where: Base-Base interactions energy: -425.543 where: short stacking energy: -164.808 Base-Backbone interact. energy: -0.000 local terms energy: -154.163524 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -47.951 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: 9 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -579.834068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.834068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.124487 (E_RNA) where: Base-Base interactions energy: -416.886 where: short stacking energy: -156.408 Base-Backbone interact. energy: -0.000 local terms energy: -163.237652 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -50.259 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: 10 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -555.768500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.768500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.949527 (E_RNA) where: Base-Base interactions energy: -409.337 where: short stacking energy: -154.778 Base-Backbone interact. energy: -0.015 local terms energy: -146.597888 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -46.577 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -553.909277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.909277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.572793 (E_RNA) where: Base-Base interactions energy: -409.952 where: short stacking energy: -156.842 Base-Backbone interact. energy: -0.004 local terms energy: -144.616751 where: bonds (distance) C4'-P energy: -16.522 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -46.364 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: 3 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -499.507285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.507285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.807948 (E_RNA) where: Base-Base interactions energy: -376.629 where: short stacking energy: -145.696 Base-Backbone interact. energy: 1.330 local terms energy: -125.508900 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -35.336 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -500.412930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.412930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.335534 (E_RNA) where: Base-Base interactions energy: -369.592 where: short stacking energy: -141.388 Base-Backbone interact. energy: -1.429 local terms energy: -131.314689 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -18.227 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -41.058 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -604.641679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.641679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.777787 (E_RNA) where: Base-Base interactions energy: -442.425 where: short stacking energy: -170.759 Base-Backbone interact. energy: -0.288 local terms energy: -162.065457 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -30.929 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -49.660 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: 6 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -603.336174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.336174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.796641 (E_RNA) where: Base-Base interactions energy: -436.354 where: short stacking energy: -167.290 Base-Backbone interact. energy: -0.002 local terms energy: -167.491765 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -50.885 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -586.087370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.087370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.141310 (E_RNA) where: Base-Base interactions energy: -424.934 where: short stacking energy: -167.289 Base-Backbone interact. energy: -0.411 local terms energy: -160.797123 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -588.176064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.176064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.349895 (E_RNA) where: Base-Base interactions energy: -428.438 where: short stacking energy: -171.232 Base-Backbone interact. energy: -0.239 local terms energy: -159.673209 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -36.043 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -48.495 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: 5, replica: 9 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -585.172885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.172885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.255460 (E_RNA) where: Base-Base interactions energy: -426.015 where: short stacking energy: -163.701 Base-Backbone interact. energy: -0.002 local terms energy: -159.238711 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -49.301 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: 2 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -567.391748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.391748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.604747 (E_RNA) where: Base-Base interactions energy: -420.927 where: short stacking energy: -162.041 Base-Backbone interact. energy: -0.015 local terms energy: -146.662849 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -558.922640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.922640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.361917 (E_RNA) where: Base-Base interactions energy: -403.132 where: short stacking energy: -148.408 Base-Backbone interact. energy: -0.004 local terms energy: -156.225498 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -49.953 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: 10 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -557.008772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.008772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.401303 (E_RNA) where: Base-Base interactions energy: -418.268 where: short stacking energy: -159.630 Base-Backbone interact. energy: -0.580 local terms energy: -138.553328 where: bonds (distance) C4'-P energy: -11.295 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -50.140 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: 9, replica: 7 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -521.342795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.342795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.314526 (E_RNA) where: Base-Base interactions energy: -393.552 where: short stacking energy: -144.127 Base-Backbone interact. energy: -0.142 local terms energy: -130.620065 where: bonds (distance) C4'-P energy: -10.353 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -38.252 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: 3 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -501.474639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.474639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.116624 (E_RNA) where: Base-Base interactions energy: -367.085 where: short stacking energy: -130.098 Base-Backbone interact. energy: -0.694 local terms energy: -134.337069 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -38.914 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: 1, replica: 4 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -610.680980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.680980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.839149 (E_RNA) where: Base-Base interactions energy: -447.277 where: short stacking energy: -168.489 Base-Backbone interact. energy: -0.286 local terms energy: -163.276023 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -51.123 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -605.814848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.814848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.039171 (E_RNA) where: Base-Base interactions energy: -443.953 where: short stacking energy: -170.747 Base-Backbone interact. energy: -0.435 local terms energy: -161.650999 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -31.285 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -583.152363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.152363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.400473 (E_RNA) where: Base-Base interactions energy: -431.527 where: short stacking energy: -168.584 Base-Backbone interact. energy: -0.002 local terms energy: -151.871371 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -50.845 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: 4, replica: 8 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -580.391290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.391290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.816892 (E_RNA) where: Base-Base interactions energy: -428.229 where: short stacking energy: -166.432 Base-Backbone interact. energy: -0.004 local terms energy: -152.584680 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -583.715716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.715716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.145337 (E_RNA) where: Base-Base interactions energy: -421.410 where: short stacking energy: -160.928 Base-Backbone interact. energy: -0.001 local terms energy: -162.733978 where: bonds (distance) C4'-P energy: -29.690 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -51.177 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: 2 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -572.682645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.682645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.021934 (E_RNA) where: Base-Base interactions energy: -421.263 where: short stacking energy: -161.637 Base-Backbone interact. energy: -1.221 local terms energy: -150.537448 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -48.984 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: 5 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -572.617556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.617556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.095647 (E_RNA) where: Base-Base interactions energy: -428.761 where: short stacking energy: -160.919 Base-Backbone interact. energy: -0.001 local terms energy: -144.436898 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -51.639 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -555.455920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.455920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.699777 (E_RNA) where: Base-Base interactions energy: -413.582 where: short stacking energy: -154.802 Base-Backbone interact. energy: 2.127 local terms energy: -144.243946 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -45.941 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: 9, replica: 7 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -509.396136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.396136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.146598 (E_RNA) where: Base-Base interactions energy: -375.679 where: short stacking energy: -142.100 Base-Backbone interact. energy: 2.036 local terms energy: -136.504342 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -38.429 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: 10, replica: 3 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -493.485334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.485334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.373531 (E_RNA) where: Base-Base interactions energy: -361.581 where: short stacking energy: -132.422 Base-Backbone interact. energy: 0.422 local terms energy: -133.214521 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -37.658 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: 1, replica: 6 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -606.961852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.961852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.207979 (E_RNA) where: Base-Base interactions energy: -449.379 where: short stacking energy: -173.372 Base-Backbone interact. energy: -0.008 local terms energy: -158.524906 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -605.851896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.851896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.204050 (E_RNA) where: Base-Base interactions energy: -440.389 where: short stacking energy: -166.589 Base-Backbone interact. energy: -0.016 local terms energy: -165.799010 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -50.398 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: 450 Temperature: 1.000000 Total energy: -588.902675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.902675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.140377 (E_RNA) where: Base-Base interactions energy: -428.156 where: short stacking energy: -164.013 Base-Backbone interact. energy: -0.004 local terms energy: -160.980721 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -586.134651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.134651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.389956 (E_RNA) where: Base-Base interactions energy: -427.668 where: short stacking energy: -165.880 Base-Backbone interact. energy: -0.003 local terms energy: -158.718552 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -49.429 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: 2 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -577.860101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.860101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.443257 (E_RNA) where: Base-Base interactions energy: -426.994 where: short stacking energy: -167.544 Base-Backbone interact. energy: -0.000 local terms energy: -152.300462 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -50.781 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -576.772642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.772642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.958640 (E_RNA) where: Base-Base interactions energy: -428.902 where: short stacking energy: -166.394 Base-Backbone interact. energy: -0.787 local terms energy: -147.270007 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -47.604 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: 5 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -571.768384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.768384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.906604 (E_RNA) where: Base-Base interactions energy: -416.815 where: short stacking energy: -157.226 Base-Backbone interact. energy: -0.004 local terms energy: -155.370294 where: bonds (distance) C4'-P energy: -30.012 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -50.844 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -550.539717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.539717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.124066 (E_RNA) where: Base-Base interactions energy: -401.274 where: short stacking energy: -153.948 Base-Backbone interact. energy: -0.214 local terms energy: -149.636343 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -47.143 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -531.880958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.880958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.791757 (E_RNA) where: Base-Base interactions energy: -392.121 where: short stacking energy: -154.090 Base-Backbone interact. energy: 1.288 local terms energy: -142.958807 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -42.273 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -496.430289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.430289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.904827 (E_RNA) where: Base-Base interactions energy: -380.654 where: short stacking energy: -131.951 Base-Backbone interact. energy: 0.982 local terms energy: -117.232274 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -36.121 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: 1, replica: 6 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -614.801361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.801361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.021118 (E_RNA) where: Base-Base interactions energy: -440.019 where: short stacking energy: -170.284 Base-Backbone interact. energy: -0.041 local terms energy: -175.740411 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -33.365 flat angles C4'-P-C4' energy: -35.358 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -52.867 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -598.574983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.574983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.993004 (E_RNA) where: Base-Base interactions energy: -438.794 where: short stacking energy: -169.497 Base-Backbone interact. energy: -0.087 local terms energy: -160.149200 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -51.231 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -593.585926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.585926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.875972 (E_RNA) where: Base-Base interactions energy: -430.822 where: short stacking energy: -165.623 Base-Backbone interact. energy: -0.280 local terms energy: -162.773491 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -35.756 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -50.626 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: 4, replica: 2 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -589.130156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.130156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.440984 (E_RNA) where: Base-Base interactions energy: -434.344 where: short stacking energy: -167.553 Base-Backbone interact. energy: -0.012 local terms energy: -155.085365 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -48.661 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: 1 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -568.846872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.846872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.678180 (E_RNA) where: Base-Base interactions energy: -419.646 where: short stacking energy: -165.199 Base-Backbone interact. energy: -0.004 local terms energy: -150.149716 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -570.123647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.123647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.412967 (E_RNA) where: Base-Base interactions energy: -429.236 where: short stacking energy: -166.373 Base-Backbone interact. energy: -0.401 local terms energy: -140.776122 where: bonds (distance) C4'-P energy: -14.732 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -48.440 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -565.977833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.977833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.675772 (E_RNA) where: Base-Base interactions energy: -423.122 where: short stacking energy: -161.216 Base-Backbone interact. energy: -0.002 local terms energy: -143.552074 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -557.767712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.767712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.115808 (E_RNA) where: Base-Base interactions energy: -408.782 where: short stacking energy: -156.690 Base-Backbone interact. energy: -0.001 local terms energy: -149.332371 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -51.606 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -516.334589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.334589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.737792 (E_RNA) where: Base-Base interactions energy: -395.917 where: short stacking energy: -143.679 Base-Backbone interact. energy: 0.437 local terms energy: -121.257087 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -14.524 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -41.341 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -484.369054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.369054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.201551 (E_RNA) where: Base-Base interactions energy: -359.864 where: short stacking energy: -132.770 Base-Backbone interact. energy: 1.967 local terms energy: -128.303973 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -34.083 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -607.268398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.268398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.360887 (E_RNA) where: Base-Base interactions energy: -436.889 where: short stacking energy: -165.716 Base-Backbone interact. energy: -0.002 local terms energy: -170.872346 where: bonds (distance) C4'-P energy: -32.628 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -52.932 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -602.168681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.168681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.572234 (E_RNA) where: Base-Base interactions energy: -436.171 where: short stacking energy: -169.869 Base-Backbone interact. energy: -0.010 local terms energy: -166.391401 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -34.108 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -49.979 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: 452 Temperature: 1.000000 Total energy: -594.162056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.162056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.393890 (E_RNA) where: Base-Base interactions energy: -428.968 where: short stacking energy: -159.929 Base-Backbone interact. energy: -0.004 local terms energy: -165.422323 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -28.441 tors. eta vs tors. theta energy: -50.587 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: 4 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -585.295692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.295692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.733167 (E_RNA) where: Base-Base interactions energy: -431.979 where: short stacking energy: -163.730 Base-Backbone interact. energy: -0.418 local terms energy: -153.336301 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -570.490646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.490646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.580406 (E_RNA) where: Base-Base interactions energy: -417.579 where: short stacking energy: -157.224 Base-Backbone interact. energy: -0.002 local terms energy: -152.999154 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -51.296 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -564.624401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.624401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.390134 (E_RNA) where: Base-Base interactions energy: -420.311 where: short stacking energy: -162.868 Base-Backbone interact. energy: -0.005 local terms energy: -145.073525 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -48.792 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: 10 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -565.467425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.467425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.788870 (E_RNA) where: Base-Base interactions energy: -419.092 where: short stacking energy: -163.419 Base-Backbone interact. energy: -0.000 local terms energy: -146.696414 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -49.540 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: 8, replica: 9 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -556.228603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.228603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.960882 (E_RNA) where: Base-Base interactions energy: -412.853 where: short stacking energy: -157.881 Base-Backbone interact. energy: -0.001 local terms energy: -144.107543 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -48.325 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -499.705961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.705961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.553453 (E_RNA) where: Base-Base interactions energy: -368.903 where: short stacking energy: -134.048 Base-Backbone interact. energy: -1.062 local terms energy: -130.588503 where: bonds (distance) C4'-P energy: -28.696 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -36.298 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -506.227129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.227129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.067339 (E_RNA) where: Base-Base interactions energy: -376.051 where: short stacking energy: -140.879 Base-Backbone interact. energy: -1.701 local terms energy: -129.315642 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -14.982 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -39.440 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: 1, replica: 6 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -604.206473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.206473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.401332 (E_RNA) where: Base-Base interactions energy: -439.771 where: short stacking energy: -171.380 Base-Backbone interact. energy: -0.003 local terms energy: -165.128592 where: bonds (distance) C4'-P energy: -28.779 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -51.342 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -598.480441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.480441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.017923 (E_RNA) where: Base-Base interactions energy: -434.795 where: short stacking energy: -166.938 Base-Backbone interact. energy: -0.000 local terms energy: -164.918296 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -51.066 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -584.339961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.339961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.534541 (E_RNA) where: Base-Base interactions energy: -420.972 where: short stacking energy: -163.198 Base-Backbone interact. energy: 0.757 local terms energy: -164.318550 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -584.656508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.656508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.261137 (E_RNA) where: Base-Base interactions energy: -419.827 where: short stacking energy: -167.649 Base-Backbone interact. energy: -0.002 local terms energy: -166.054603 where: bonds (distance) C4'-P energy: -33.158 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -51.507 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -592.010622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.010622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.557409 (E_RNA) where: Base-Base interactions energy: -435.265 where: short stacking energy: -169.299 Base-Backbone interact. energy: -0.046 local terms energy: -157.246130 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -51.393 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -567.707673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.707673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.776148 (E_RNA) where: Base-Base interactions energy: -419.280 where: short stacking energy: -154.580 Base-Backbone interact. energy: -0.002 local terms energy: -149.650159 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -47.914 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.156 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -557.349603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.349603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.598975 (E_RNA) where: Base-Base interactions energy: -414.653 where: short stacking energy: -156.124 Base-Backbone interact. energy: -0.631 local terms energy: -142.315161 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -48.520 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: 8, replica: 9 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -555.828181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.828181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.937912 (E_RNA) where: Base-Base interactions energy: -422.307 where: short stacking energy: -160.976 Base-Backbone interact. energy: -0.106 local terms energy: -133.525268 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -47.789 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: 9, replica: 3 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -522.179924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.179924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.427716 (E_RNA) where: Base-Base interactions energy: -383.372 where: short stacking energy: -138.770 Base-Backbone interact. energy: 1.361 local terms energy: -140.416610 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -38.927 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: 10, replica: 7 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -487.906435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.906435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.512707 (E_RNA) where: Base-Base interactions energy: -367.537 where: short stacking energy: -128.662 Base-Backbone interact. energy: -0.081 local terms energy: -120.894578 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -20.517 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -35.797 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: 1, replica: 2 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -601.880471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.880471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.143466 (E_RNA) where: Base-Base interactions energy: -435.338 where: short stacking energy: -168.391 Base-Backbone interact. energy: -0.000 local terms energy: -166.805376 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -31.021 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -602.527924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.527924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.601090 (E_RNA) where: Base-Base interactions energy: -431.286 where: short stacking energy: -170.394 Base-Backbone interact. energy: -0.015 local terms energy: -171.300516 where: bonds (distance) C4'-P energy: -30.777 bonds (distance) P-C4' energy: -32.497 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -49.445 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: 5 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -588.395948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.395948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.823581 (E_RNA) where: Base-Base interactions energy: -418.012 where: short stacking energy: -159.253 Base-Backbone interact. energy: -0.012 local terms energy: -171.664173 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -33.049 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -50.257 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -581.542410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.542410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.809790 (E_RNA) where: Base-Base interactions energy: -426.646 where: short stacking energy: -168.819 Base-Backbone interact. energy: -0.036 local terms energy: -155.127835 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -47.839 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -574.409361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.409361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.029474 (E_RNA) where: Base-Base interactions energy: -419.143 where: short stacking energy: -163.714 Base-Backbone interact. energy: -0.130 local terms energy: -157.887514 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -48.450 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.132 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -565.520103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.520103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.677680 (E_RNA) where: Base-Base interactions energy: -428.578 where: short stacking energy: -165.713 Base-Backbone interact. energy: -0.002 local terms energy: -137.097402 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -46.483 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: 7, replica: 9 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -571.128929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.128929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.264973 (E_RNA) where: Base-Base interactions energy: -427.330 where: short stacking energy: -157.686 Base-Backbone interact. energy: -0.286 local terms energy: -143.648890 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -48.523 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -548.670454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.670454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.877333 (E_RNA) where: Base-Base interactions energy: -406.657 where: short stacking energy: -152.303 Base-Backbone interact. energy: 1.562 local terms energy: -143.782308 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -48.935 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: 9, replica: 7 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -502.472534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.472534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.149865 (E_RNA) where: Base-Base interactions energy: -388.297 where: short stacking energy: -145.717 Base-Backbone interact. energy: 0.006 local terms energy: -117.859445 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -34.921 Dist. restrs. and SS energy: 3.677 (S_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: 454 Temperature: 1.350000 Total energy: -507.253722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.253722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.149784 (E_RNA) where: Base-Base interactions energy: -385.354 where: short stacking energy: -143.432 Base-Backbone interact. energy: -0.902 local terms energy: -121.894012 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -16.944 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -39.254 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: 1, replica: 2 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -607.160203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.160203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.432014 (E_RNA) where: Base-Base interactions energy: -438.017 where: short stacking energy: -164.718 Base-Backbone interact. energy: -0.001 local terms energy: -169.414547 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -36.233 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -50.096 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: 5 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -597.171627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.171627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.304948 (E_RNA) where: Base-Base interactions energy: -441.260 where: short stacking energy: -169.924 Base-Backbone interact. energy: -0.002 local terms energy: -156.043098 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -47.924 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -588.839415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.839415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.007214 (E_RNA) where: Base-Base interactions energy: -429.438 where: short stacking energy: -166.638 Base-Backbone interact. energy: -0.000 local terms energy: -159.568994 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -49.250 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: 10 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -572.544244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.544244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.887223 (E_RNA) where: Base-Base interactions energy: -420.147 where: short stacking energy: -156.986 Base-Backbone interact. energy: -0.034 local terms energy: -153.707011 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -44.336 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: 5, replica: 8 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -577.540506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.540506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.913987 (E_RNA) where: Base-Base interactions energy: -425.932 where: short stacking energy: -163.131 Base-Backbone interact. energy: -0.022 local terms energy: -151.959599 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -569.136266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.136266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.606842 (E_RNA) where: Base-Base interactions energy: -421.174 where: short stacking energy: -164.621 Base-Backbone interact. energy: -0.003 local terms energy: -149.725616 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.295 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -574.206321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.206321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.365785 (E_RNA) where: Base-Base interactions energy: -426.847 where: short stacking energy: -163.249 Base-Backbone interact. energy: -0.002 local terms energy: -147.517074 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -47.176 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: 8, replica: 1 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -555.299537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.299537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.962072 (E_RNA) where: Base-Base interactions energy: -417.596 where: short stacking energy: -161.239 Base-Backbone interact. energy: -0.217 local terms energy: -138.149402 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -46.524 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: 9, replica: 7 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -505.049721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.049721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.397646 (E_RNA) where: Base-Base interactions energy: -373.241 where: short stacking energy: -135.523 Base-Backbone interact. energy: 1.117 local terms energy: -136.273601 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -33.557 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -34.338 Dist. restrs. and SS energy: 3.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -510.772854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.772854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.741893 (E_RNA) where: Base-Base interactions energy: -378.788 where: short stacking energy: -146.105 Base-Backbone interact. energy: 0.344 local terms energy: -133.297782 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -18.313 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -39.309 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -596.455757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.455757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.826308 (E_RNA) where: Base-Base interactions energy: -431.379 where: short stacking energy: -165.131 Base-Backbone interact. energy: -0.001 local terms energy: -165.791577 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -51.474 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -598.230219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.230219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.403036 (E_RNA) where: Base-Base interactions energy: -436.711 where: short stacking energy: -171.354 Base-Backbone interact. energy: -0.041 local terms energy: -161.749738 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: 0.173 (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: 6 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -591.472012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.472012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.854290 (E_RNA) where: Base-Base interactions energy: -423.503 where: short stacking energy: -162.331 Base-Backbone interact. energy: 0.891 local terms energy: -169.241952 where: bonds (distance) C4'-P energy: -32.213 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -48.611 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: 10 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -583.306662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.306662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.415406 (E_RNA) where: Base-Base interactions energy: -427.288 where: short stacking energy: -162.955 Base-Backbone interact. energy: -0.028 local terms energy: -156.099266 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -46.211 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: 8 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -568.446408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.446408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.663031 (E_RNA) where: Base-Base interactions energy: -412.066 where: short stacking energy: -159.987 Base-Backbone interact. energy: -0.005 local terms energy: -156.592670 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -582.421545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.421545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.515765 (E_RNA) where: Base-Base interactions energy: -425.181 where: short stacking energy: -164.833 Base-Backbone interact. energy: -0.002 local terms energy: -157.333154 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -50.726 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -552.310438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.310438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.557679 (E_RNA) where: Base-Base interactions energy: -398.874 where: short stacking energy: -146.396 Base-Backbone interact. energy: -0.292 local terms energy: -153.391573 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -47.549 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: 8, replica: 1 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -548.216021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.216021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.519516 (E_RNA) where: Base-Base interactions energy: -405.100 where: short stacking energy: -152.963 Base-Backbone interact. energy: -0.006 local terms energy: -143.413673 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -47.103 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: 9, replica: 3 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -531.418075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.418075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.877021 (E_RNA) where: Base-Base interactions energy: -391.745 where: short stacking energy: -150.861 Base-Backbone interact. energy: 2.161 local terms energy: -143.292768 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -41.000 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -477.718641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.718641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.771929 (E_RNA) where: Base-Base interactions energy: -360.257 where: short stacking energy: -140.270 Base-Backbone interact. energy: 0.161 local terms energy: -120.675778 where: bonds (distance) C4'-P energy: -9.074 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -39.347 Dist. restrs. and SS energy: 3.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -594.286781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.286781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.429534 (E_RNA) where: Base-Base interactions energy: -441.389 where: short stacking energy: -169.261 Base-Backbone interact. energy: -0.001 local terms energy: -153.039103 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -599.266688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.266688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.479999 (E_RNA) where: Base-Base interactions energy: -440.945 where: short stacking energy: -169.572 Base-Backbone interact. energy: -0.002 local terms energy: -158.532838 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -32.971 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -48.538 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: 457 Temperature: 1.000000 Total energy: -591.216634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.216634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.727535 (E_RNA) where: Base-Base interactions energy: -425.545 where: short stacking energy: -164.910 Base-Backbone interact. energy: -0.000 local terms energy: -166.181714 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -50.292 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -595.965849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.965849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.135838 (E_RNA) where: Base-Base interactions energy: -436.249 where: short stacking energy: -165.829 Base-Backbone interact. energy: -0.006 local terms energy: -159.981742 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -53.678 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -568.062916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.062916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.213414 (E_RNA) where: Base-Base interactions energy: -418.727 where: short stacking energy: -160.256 Base-Backbone interact. energy: -0.509 local terms energy: -148.977712 where: bonds (distance) C4'-P energy: -32.026 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -46.724 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -566.209707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.209707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.113050 (E_RNA) where: Base-Base interactions energy: -411.003 where: short stacking energy: -158.892 Base-Backbone interact. energy: -0.008 local terms energy: -156.102038 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -48.054 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -562.968874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.968874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.440192 (E_RNA) where: Base-Base interactions energy: -414.466 where: short stacking energy: -160.804 Base-Backbone interact. energy: -0.001 local terms energy: -148.972952 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -47.964 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -544.601814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.601814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.197141 (E_RNA) where: Base-Base interactions energy: -404.453 where: short stacking energy: -147.260 Base-Backbone interact. energy: -0.010 local terms energy: -140.734024 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -47.222 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: 3 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -524.128830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.128830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.816827 (E_RNA) where: Base-Base interactions energy: -390.941 where: short stacking energy: -149.745 Base-Backbone interact. energy: -0.619 local terms energy: -133.256581 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -38.765 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -490.135741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.135741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.160743 (E_RNA) where: Base-Base interactions energy: -367.496 where: short stacking energy: -137.506 Base-Backbone interact. energy: 0.913 local terms energy: -124.578082 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -23.498 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -37.931 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: 1, replica: 6 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -609.356234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.356234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.578005 (E_RNA) where: Base-Base interactions energy: -442.150 where: short stacking energy: -170.030 Base-Backbone interact. energy: -0.001 local terms energy: -167.427448 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -52.049 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: 5 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -591.939254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.939254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.711482 (E_RNA) where: Base-Base interactions energy: -427.778 where: short stacking energy: -172.260 Base-Backbone interact. energy: -0.002 local terms energy: -164.931747 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -48.716 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: 3, replica: 2 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -589.784349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.784349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.084408 (E_RNA) where: Base-Base interactions energy: -439.555 where: short stacking energy: -170.544 Base-Backbone interact. energy: -0.010 local terms energy: -150.519625 where: bonds (distance) C4'-P energy: -15.768 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -49.935 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -581.285480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.285480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.534906 (E_RNA) where: Base-Base interactions energy: -424.907 where: short stacking energy: -164.225 Base-Backbone interact. energy: -0.011 local terms energy: -156.616485 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -47.061 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: 5, replica: 9 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -583.162863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.162863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.667440 (E_RNA) where: Base-Base interactions energy: -433.336 where: short stacking energy: -167.862 Base-Backbone interact. energy: -0.001 local terms energy: -150.588303 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -566.039358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.039358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.167707 (E_RNA) where: Base-Base interactions energy: -415.471 where: short stacking energy: -160.542 Base-Backbone interact. energy: -0.001 local terms energy: -151.479660 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -564.723983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.723983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.911719 (E_RNA) where: Base-Base interactions energy: -430.644 where: short stacking energy: -162.107 Base-Backbone interact. energy: -0.043 local terms energy: -134.224499 where: bonds (distance) C4'-P energy: -13.993 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -46.862 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: 8, replica: 4 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -568.911618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.911618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.151478 (E_RNA) where: Base-Base interactions energy: -420.259 where: short stacking energy: -164.680 Base-Backbone interact. energy: -0.002 local terms energy: -148.890852 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -50.021 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: 9, replica: 7 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -504.511467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.511467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.323647 (E_RNA) where: Base-Base interactions energy: -380.137 where: short stacking energy: -138.894 Base-Backbone interact. energy: -0.517 local terms energy: -124.668981 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -15.008 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -36.264 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -504.357262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.357262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.888715 (E_RNA) where: Base-Base interactions energy: -390.140 where: short stacking energy: -150.407 Base-Backbone interact. energy: 3.173 local terms energy: -119.921759 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -10.602 tors. eta vs tors. theta energy: -39.042 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -599.933725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.933725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.145779 (E_RNA) where: Base-Base interactions energy: -438.042 where: short stacking energy: -168.334 Base-Backbone interact. energy: -0.032 local terms energy: -162.071948 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -598.713888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.713888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.915260 (E_RNA) where: Base-Base interactions energy: -434.117 where: short stacking energy: -167.856 Base-Backbone interact. energy: -0.000 local terms energy: -164.797673 where: bonds (distance) C4'-P energy: -33.139 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -591.737142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.737142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.908467 (E_RNA) where: Base-Base interactions energy: -428.323 where: short stacking energy: -166.329 Base-Backbone interact. energy: -0.003 local terms energy: -163.581881 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -49.328 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -586.475023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.475023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.718426 (E_RNA) where: Base-Base interactions energy: -429.617 where: short stacking energy: -164.468 Base-Backbone interact. energy: -0.412 local terms energy: -156.924402 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -47.087 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -572.765108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.765108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.942098 (E_RNA) where: Base-Base interactions energy: -416.473 where: short stacking energy: -162.530 Base-Backbone interact. energy: -0.191 local terms energy: -156.367164 where: bonds (distance) C4'-P energy: -27.884 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -50.874 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -552.762306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.762306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.100811 (E_RNA) where: Base-Base interactions energy: -408.061 where: short stacking energy: -158.019 Base-Backbone interact. energy: -0.009 local terms energy: -145.030777 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -48.114 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: 459 Temperature: 1.200000 Total energy: -549.300887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.300887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.452802 (E_RNA) where: Base-Base interactions energy: -406.232 where: short stacking energy: -150.062 Base-Backbone interact. energy: -0.295 local terms energy: -142.925658 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -46.790 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: 8, replica: 4 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -564.606504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.606504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.907236 (E_RNA) where: Base-Base interactions energy: -418.151 where: short stacking energy: -157.069 Base-Backbone interact. energy: -0.042 local terms energy: -146.713918 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -49.329 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: 9, replica: 7 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -494.248211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.248211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.036177 (E_RNA) where: Base-Base interactions energy: -378.408 where: short stacking energy: -141.028 Base-Backbone interact. energy: -0.112 local terms energy: -116.516121 where: bonds (distance) C4'-P energy: -12.947 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -34.944 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -516.413562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.413562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.623675 (E_RNA) where: Base-Base interactions energy: -386.566 where: short stacking energy: -148.447 Base-Backbone interact. energy: 7.245 local terms energy: -138.302817 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -39.198 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -607.992612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.992612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.188147 (E_RNA) where: Base-Base interactions energy: -441.726 where: short stacking energy: -170.811 Base-Backbone interact. energy: -0.002 local terms energy: -166.460560 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -33.732 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -27.475 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -599.326516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.326516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.451959 (E_RNA) where: Base-Base interactions energy: -435.398 where: short stacking energy: -168.060 Base-Backbone interact. energy: -0.001 local terms energy: -164.053014 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -36.984 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -52.121 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: 5 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -593.175522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.175522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.484965 (E_RNA) where: Base-Base interactions energy: -424.021 where: short stacking energy: -162.095 Base-Backbone interact. energy: -0.003 local terms energy: -169.460637 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -31.924 flat angles C4'-P-C4' energy: -34.904 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -49.270 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: 460 Temperature: 1.050000 Total energy: -589.274036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.274036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.345692 (E_RNA) where: Base-Base interactions energy: -430.794 where: short stacking energy: -161.121 Base-Backbone interact. energy: -0.002 local terms energy: -158.599531 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -571.737270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.737270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.049708 (E_RNA) where: Base-Base interactions energy: -424.795 where: short stacking energy: -162.523 Base-Backbone interact. energy: -0.015 local terms energy: -148.398808 where: bonds (distance) C4'-P energy: -30.195 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -48.122 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.159 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -568.019718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.019718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.255183 (E_RNA) where: Base-Base interactions energy: -417.895 where: short stacking energy: -160.088 Base-Backbone interact. energy: 1.210 local terms energy: -153.578978 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -47.796 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.009 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -567.301828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.301828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.867780 (E_RNA) where: Base-Base interactions energy: -413.593 where: short stacking energy: -159.514 Base-Backbone interact. energy: -0.000 local terms energy: -154.274269 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -50.461 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: 1 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -558.353950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.353950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.468281 (E_RNA) where: Base-Base interactions energy: -411.736 where: short stacking energy: -154.332 Base-Backbone interact. energy: -0.215 local terms energy: -146.516743 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -48.780 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: 9, replica: 7 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -503.537629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.537629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.655382 (E_RNA) where: Base-Base interactions energy: -381.787 where: short stacking energy: -140.535 Base-Backbone interact. energy: 1.202 local terms energy: -124.070906 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -35.943 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -515.869430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.869430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.451887 (E_RNA) where: Base-Base interactions energy: -391.920 where: short stacking energy: -146.455 Base-Backbone interact. energy: 0.275 local terms energy: -124.807346 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -39.895 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: 1, replica: 2 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -605.440664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.440664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.594976 (E_RNA) where: Base-Base interactions energy: -443.230 where: short stacking energy: -173.031 Base-Backbone interact. energy: -0.001 local terms energy: -162.975086 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -600.726834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.726834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.851633 (E_RNA) where: Base-Base interactions energy: -437.489 where: short stacking energy: -165.063 Base-Backbone interact. energy: -0.123 local terms energy: -163.239898 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -50.550 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: 5 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -583.550085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.550085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.988882 (E_RNA) where: Base-Base interactions energy: -431.577 where: short stacking energy: -164.438 Base-Backbone interact. energy: -0.002 local terms energy: -152.409865 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -47.763 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -584.557241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.557241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.894684 (E_RNA) where: Base-Base interactions energy: -427.036 where: short stacking energy: -163.008 Base-Backbone interact. energy: -0.336 local terms energy: -157.544130 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -51.108 Dist. restrs. and SS energy: 0.337 (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: 10 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -584.953984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.953984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.080064 (E_RNA) where: Base-Base interactions energy: -428.113 where: short stacking energy: -163.807 Base-Backbone interact. energy: -0.744 local terms energy: -156.223818 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -50.599 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: 6, replica: 4 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -568.864650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.864650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.109038 (E_RNA) where: Base-Base interactions energy: -419.684 where: short stacking energy: -162.400 Base-Backbone interact. energy: -0.491 local terms energy: -148.933539 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -47.762 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: 7, replica: 8 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -555.747135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.747135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.447074 (E_RNA) where: Base-Base interactions energy: -404.079 where: short stacking energy: -155.157 Base-Backbone interact. energy: -0.577 local terms energy: -151.790871 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -46.235 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: 1 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -557.374779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.374779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.117520 (E_RNA) where: Base-Base interactions energy: -417.636 where: short stacking energy: -156.872 Base-Backbone interact. energy: -0.008 local terms energy: -140.473076 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -526.647300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.647300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.237284 (E_RNA) where: Base-Base interactions energy: -392.311 where: short stacking energy: -144.290 Base-Backbone interact. energy: 3.560 local terms energy: -138.486049 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -41.133 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: 10, replica: 3 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -515.315486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.315486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.974699 (E_RNA) where: Base-Base interactions energy: -381.716 where: short stacking energy: -141.762 Base-Backbone interact. energy: -1.457 local terms energy: -133.801841 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -38.171 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: 6 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -600.202968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.202968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.536227 (E_RNA) where: Base-Base interactions energy: -432.820 where: short stacking energy: -168.267 Base-Backbone interact. energy: -0.017 local terms energy: -167.699977 where: bonds (distance) C4'-P energy: -31.262 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -50.854 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: 2, replica: 2 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -598.572717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.572717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.700079 (E_RNA) where: Base-Base interactions energy: -440.119 where: short stacking energy: -170.150 Base-Backbone interact. energy: -0.006 local terms energy: -158.575150 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -51.114 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: 9 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -592.832604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.832604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.348095 (E_RNA) where: Base-Base interactions energy: -428.494 where: short stacking energy: -167.430 Base-Backbone interact. energy: -0.001 local terms energy: -164.853455 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -34.889 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -571.463305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.463305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.333199 (E_RNA) where: Base-Base interactions energy: -410.936 where: short stacking energy: -155.207 Base-Backbone interact. energy: -0.257 local terms energy: -161.140215 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -33.877 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -48.268 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: 5, replica: 4 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -573.106216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.106216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.179814 (E_RNA) where: Base-Base interactions energy: -428.012 where: short stacking energy: -164.745 Base-Backbone interact. energy: -0.001 local terms energy: -145.166383 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -559.439946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.439946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.038945 (E_RNA) where: Base-Base interactions energy: -422.882 where: short stacking energy: -162.389 Base-Backbone interact. energy: -0.006 local terms energy: -138.483892 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -9.901 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.333 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -556.048787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.048787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.490159 (E_RNA) where: Base-Base interactions energy: -405.933 where: short stacking energy: -156.942 Base-Backbone interact. energy: -0.004 local terms energy: -150.552885 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -543.817421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.817421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.106755 (E_RNA) where: Base-Base interactions energy: -403.859 where: short stacking energy: -157.595 Base-Backbone interact. energy: -0.126 local terms energy: -140.337381 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -517.061667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.061667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.894803 (E_RNA) where: Base-Base interactions energy: -395.973 where: short stacking energy: -147.143 Base-Backbone interact. energy: 1.860 local terms energy: -123.782081 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -24.370 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -39.399 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -497.993619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.993619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.456055 (E_RNA) where: Base-Base interactions energy: -375.502 where: short stacking energy: -142.745 Base-Backbone interact. energy: 0.146 local terms energy: -125.100340 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -12.908 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -40.348 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: 1, replica: 6 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -599.042146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.042146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.291906 (E_RNA) where: Base-Base interactions energy: -439.468 where: short stacking energy: -168.012 Base-Backbone interact. energy: -0.007 local terms energy: -159.816120 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -48.812 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: 2 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -600.714707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.714707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.848655 (E_RNA) where: Base-Base interactions energy: -435.338 where: short stacking energy: -167.940 Base-Backbone interact. energy: -0.004 local terms energy: -166.531700 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -36.510 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -52.859 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -584.674481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.674481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.097510 (E_RNA) where: Base-Base interactions energy: -423.346 where: short stacking energy: -160.836 Base-Backbone interact. energy: -0.006 local terms energy: -161.745186 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -578.983060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.983060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.381516 (E_RNA) where: Base-Base interactions energy: -424.814 where: short stacking energy: -157.936 Base-Backbone interact. energy: -0.413 local terms energy: -154.154593 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -567.055520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.055520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.377659 (E_RNA) where: Base-Base interactions energy: -425.220 where: short stacking energy: -157.518 Base-Backbone interact. energy: -0.004 local terms energy: -142.153605 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -47.610 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -577.666024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.666024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.061818 (E_RNA) where: Base-Base interactions energy: -421.938 where: short stacking energy: -166.145 Base-Backbone interact. energy: -0.577 local terms energy: -155.547700 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -49.532 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: 10 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -558.867242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.867242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.426512 (E_RNA) where: Base-Base interactions energy: -407.716 where: short stacking energy: -156.423 Base-Backbone interact. energy: -0.001 local terms energy: -152.715474 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -51.413 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -541.221327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.221327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.627960 (E_RNA) where: Base-Base interactions energy: -404.105 where: short stacking energy: -160.463 Base-Backbone interact. energy: -0.002 local terms energy: -138.628548 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -44.085 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.107 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -502.938392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.938392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.247055 (E_RNA) where: Base-Base interactions energy: -392.547 where: short stacking energy: -145.892 Base-Backbone interact. energy: 0.554 local terms energy: -111.254289 where: bonds (distance) C4'-P energy: -7.079 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -36.330 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: 7 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -470.284091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.284091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.797933 (E_RNA) where: Base-Base interactions energy: -348.207 where: short stacking energy: -129.232 Base-Backbone interact. energy: -1.874 local terms energy: -125.716898 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -33.451 Dist. restrs. and SS energy: 5.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -604.659676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.659676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.872280 (E_RNA) where: Base-Base interactions energy: -438.170 where: short stacking energy: -169.751 Base-Backbone interact. energy: -0.077 local terms energy: -166.624598 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -596.905453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.905453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.440863 (E_RNA) where: Base-Base interactions energy: -435.251 where: short stacking energy: -175.493 Base-Backbone interact. energy: -0.001 local terms energy: -162.189435 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -49.216 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: 9 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -594.140869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.140869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.274158 (E_RNA) where: Base-Base interactions energy: -439.287 where: short stacking energy: -173.309 Base-Backbone interact. energy: -0.001 local terms energy: -155.235909 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -47.407 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -582.043002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.043002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.128950 (E_RNA) where: Base-Base interactions energy: -423.575 where: short stacking energy: -161.451 Base-Backbone interact. energy: -0.002 local terms energy: -158.551912 where: bonds (distance) C4'-P energy: -30.158 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -570.444427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.444427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.642958 (E_RNA) where: Base-Base interactions energy: -412.298 where: short stacking energy: -155.765 Base-Backbone interact. energy: 0.388 local terms energy: -158.733469 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -566.852987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.852987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.108116 (E_RNA) where: Base-Base interactions energy: -421.677 where: short stacking energy: -158.928 Base-Backbone interact. energy: -0.032 local terms energy: -145.399235 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -47.605 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: 7, replica: 8 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -555.916840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.916840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.781991 (E_RNA) where: Base-Base interactions energy: -410.887 where: short stacking energy: -160.121 Base-Backbone interact. energy: -0.004 local terms energy: -147.252340 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.362 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -557.007816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.007816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.205091 (E_RNA) where: Base-Base interactions energy: -421.353 where: short stacking energy: -158.007 Base-Backbone interact. energy: -0.289 local terms energy: -137.934327 where: bonds (distance) C4'-P energy: -15.127 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.371 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -516.631502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.631502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.643513 (E_RNA) where: Base-Base interactions energy: -381.402 where: short stacking energy: -139.063 Base-Backbone interact. energy: -0.245 local terms energy: -135.996364 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -40.414 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -473.023526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.023526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.076037 (E_RNA) where: Base-Base interactions energy: -360.247 where: short stacking energy: -127.662 Base-Backbone interact. energy: 0.884 local terms energy: -114.713142 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -6.553 tors. eta vs tors. theta energy: -36.687 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -600.134693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.134693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.252837 (E_RNA) where: Base-Base interactions energy: -427.651 where: short stacking energy: -165.956 Base-Backbone interact. energy: -0.000 local terms energy: -172.601823 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -35.242 flat angles P-C4'-P energy: -29.009 tors. eta vs tors. theta energy: -51.548 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -596.102134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.102134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.309391 (E_RNA) where: Base-Base interactions energy: -435.562 where: short stacking energy: -168.192 Base-Backbone interact. energy: -0.001 local terms energy: -160.746538 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -589.088439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.088439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.544043 (E_RNA) where: Base-Base interactions energy: -424.750 where: short stacking energy: -163.493 Base-Backbone interact. energy: -0.000 local terms energy: -164.793925 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -581.296321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.296321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.598976 (E_RNA) where: Base-Base interactions energy: -423.790 where: short stacking energy: -160.352 Base-Backbone interact. energy: -0.006 local terms energy: -157.802421 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -49.035 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: 4 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -569.051334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.051334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.342890 (E_RNA) where: Base-Base interactions energy: -425.946 where: short stacking energy: -160.618 Base-Backbone interact. energy: -0.042 local terms energy: -143.354978 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -49.621 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: 8 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -555.894799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.894799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.467592 (E_RNA) where: Base-Base interactions energy: -410.044 where: short stacking energy: -159.674 Base-Backbone interact. energy: -0.802 local terms energy: -145.682623 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -47.677 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -554.630093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.630093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.856745 (E_RNA) where: Base-Base interactions energy: -413.014 where: short stacking energy: -154.060 Base-Backbone interact. energy: -0.126 local terms energy: -141.716890 where: bonds (distance) C4'-P energy: -16.750 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -48.756 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: 3 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -529.326489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.326489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.421899 (E_RNA) where: Base-Base interactions energy: -398.958 where: short stacking energy: -150.645 Base-Backbone interact. energy: 0.830 local terms energy: -132.293681 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -41.252 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -553.047791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.047791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.583036 (E_RNA) where: Base-Base interactions energy: -408.848 where: short stacking energy: -154.873 Base-Backbone interact. energy: -0.165 local terms energy: -144.570302 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -49.250 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: 10, replica: 7 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -502.040810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.040810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.682872 (E_RNA) where: Base-Base interactions energy: -382.891 where: short stacking energy: -142.617 Base-Backbone interact. energy: -0.651 local terms energy: -119.140692 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -38.584 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: 1, replica: 6 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -601.842749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.842749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.031833 (E_RNA) where: Base-Base interactions energy: -435.384 where: short stacking energy: -166.559 Base-Backbone interact. energy: -0.001 local terms energy: -166.646587 where: bonds (distance) C4'-P energy: -34.634 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -47.743 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -599.790081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.790081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.020987 (E_RNA) where: Base-Base interactions energy: -435.703 where: short stacking energy: -170.561 Base-Backbone interact. energy: -0.000 local terms energy: -164.317579 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -47.924 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: 2 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -598.319964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.319964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.426631 (E_RNA) where: Base-Base interactions energy: -436.236 where: short stacking energy: -168.727 Base-Backbone interact. energy: -0.001 local terms energy: -165.306396 where: bonds (distance) C4'-P energy: -30.264 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -51.556 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.117 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -581.672468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.672468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.097657 (E_RNA) where: Base-Base interactions energy: -427.167 where: short stacking energy: -165.375 Base-Backbone interact. energy: -0.014 local terms energy: -154.917203 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -35.027 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -49.745 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: 5, replica: 4 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -584.101917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.101917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.429343 (E_RNA) where: Base-Base interactions energy: -426.570 where: short stacking energy: -166.041 Base-Backbone interact. energy: -0.000 local terms energy: -157.858808 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -50.465 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -562.742795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.742795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.210233 (E_RNA) where: Base-Base interactions energy: -421.536 where: short stacking energy: -159.627 Base-Backbone interact. energy: -0.292 local terms energy: -141.975288 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -522.090218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.090218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.414021 (E_RNA) where: Base-Base interactions energy: -398.672 where: short stacking energy: -145.372 Base-Backbone interact. energy: 0.363 local terms energy: -125.105319 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -36.537 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: 1 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -544.033339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.033339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.933453 (E_RNA) where: Base-Base interactions energy: -407.168 where: short stacking energy: -156.893 Base-Backbone interact. energy: -0.086 local terms energy: -137.679316 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -47.897 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: 10 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -553.472791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.472791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.679453 (E_RNA) where: Base-Base interactions energy: -413.417 where: short stacking energy: -160.117 Base-Backbone interact. energy: -0.007 local terms energy: -140.255527 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -48.097 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: 10, replica: 7 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -504.409729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.409729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.423648 (E_RNA) where: Base-Base interactions energy: -384.549 where: short stacking energy: -134.236 Base-Backbone interact. energy: 1.420 local terms energy: -122.294846 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -35.644 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -605.920780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.920780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.146752 (E_RNA) where: Base-Base interactions energy: -438.643 where: short stacking energy: -165.782 Base-Backbone interact. energy: -0.000 local terms energy: -167.503278 where: bonds (distance) C4'-P energy: -29.913 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -51.253 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -592.605063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.605063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.078154 (E_RNA) where: Base-Base interactions energy: -425.429 where: short stacking energy: -163.982 Base-Backbone interact. energy: -0.009 local terms energy: -167.640409 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -32.587 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -49.548 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: 9 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -604.366959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.366959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.799364 (E_RNA) where: Base-Base interactions energy: -437.116 where: short stacking energy: -169.022 Base-Backbone interact. energy: -0.000 local terms energy: -167.683125 where: bonds (distance) C4'-P energy: -29.251 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -49.777 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: 5 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -580.356419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.356419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.988914 (E_RNA) where: Base-Base interactions energy: -431.058 where: short stacking energy: -168.661 Base-Backbone interact. energy: -0.691 local terms energy: -149.240082 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -47.728 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: 5, replica: 4 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -578.631340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.631340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.015337 (E_RNA) where: Base-Base interactions energy: -424.253 where: short stacking energy: -163.487 Base-Backbone interact. energy: -0.013 local terms energy: -154.749659 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -555.015331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.015331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.817511 (E_RNA) where: Base-Base interactions energy: -412.036 where: short stacking energy: -159.098 Base-Backbone interact. energy: -0.157 local terms energy: -143.624316 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -47.103 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: 3 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -530.472624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.472624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.962752 (E_RNA) where: Base-Base interactions energy: -395.751 where: short stacking energy: -144.325 Base-Backbone interact. energy: -0.646 local terms energy: -134.566581 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -41.304 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: 8, replica: 10 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -563.104525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.104525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.194221 (E_RNA) where: Base-Base interactions energy: -413.479 where: short stacking energy: -156.844 Base-Backbone interact. energy: -0.042 local terms energy: -149.673039 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -49.422 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: 9, replica: 1 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -544.113899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.113899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.171962 (E_RNA) where: Base-Base interactions energy: -408.016 where: short stacking energy: -151.785 Base-Backbone interact. energy: -0.004 local terms energy: -136.151957 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -45.910 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: 10, replica: 7 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -466.665442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.665442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.284186 (E_RNA) where: Base-Base interactions energy: -350.886 where: short stacking energy: -126.994 Base-Backbone interact. energy: 0.132 local terms energy: -118.530445 where: bonds (distance) C4'-P energy: -14.220 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -33.836 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -603.611962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.611962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.005394 (E_RNA) where: Base-Base interactions energy: -441.233 where: short stacking energy: -167.480 Base-Backbone interact. energy: -0.158 local terms energy: -162.614330 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -50.968 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: 2, replica: 2 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -596.531036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.531036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.680349 (E_RNA) where: Base-Base interactions energy: -442.524 where: short stacking energy: -167.137 Base-Backbone interact. energy: -0.001 local terms energy: -157.306597 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -48.716 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.151 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -584.463842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.463842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.814189 (E_RNA) where: Base-Base interactions energy: -429.975 where: short stacking energy: -168.134 Base-Backbone interact. energy: 1.073 local terms energy: -155.912169 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -49.380 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: 468 Temperature: 1.050000 Total energy: -587.362321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.362321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.157598 (E_RNA) where: Base-Base interactions energy: -427.793 where: short stacking energy: -168.677 Base-Backbone interact. energy: -0.473 local terms energy: -160.062155 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -579.475715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.475715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.851785 (E_RNA) where: Base-Base interactions energy: -423.939 where: short stacking energy: -161.286 Base-Backbone interact. energy: -0.001 local terms energy: -155.911569 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -569.222509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.222509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.897426 (E_RNA) where: Base-Base interactions energy: -416.382 where: short stacking energy: -159.444 Base-Backbone interact. energy: -0.002 local terms energy: -154.242857 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -46.411 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -543.218278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.218278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.610278 (E_RNA) where: Base-Base interactions energy: -405.958 where: short stacking energy: -153.792 Base-Backbone interact. energy: -0.645 local terms energy: -137.007719 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -46.519 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: 8, replica: 3 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -515.254703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.254703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.736367 (E_RNA) where: Base-Base interactions energy: -385.270 where: short stacking energy: -144.740 Base-Backbone interact. energy: 0.002 local terms energy: -134.467861 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -40.063 Dist. restrs. and SS energy: 4.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -538.327315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.327315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.563375 (E_RNA) where: Base-Base interactions energy: -392.911 where: short stacking energy: -152.581 Base-Backbone interact. energy: -0.003 local terms energy: -145.649746 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -46.490 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: 10, replica: 7 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -485.669709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.669709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.369030 (E_RNA) where: Base-Base interactions energy: -355.464 where: short stacking energy: -137.602 Base-Backbone interact. energy: -0.447 local terms energy: -131.457272 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -33.616 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -601.458073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.458073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.659900 (E_RNA) where: Base-Base interactions energy: -442.888 where: short stacking energy: -165.245 Base-Backbone interact. energy: -0.001 local terms energy: -159.123600 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -605.966592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.966592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.027287 (E_RNA) where: Base-Base interactions energy: -449.935 where: short stacking energy: -171.816 Base-Backbone interact. energy: -0.001 local terms energy: -158.097325 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.005 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -591.960861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.960861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.111259 (E_RNA) where: Base-Base interactions energy: -426.047 where: short stacking energy: -162.340 Base-Backbone interact. energy: -0.335 local terms energy: -165.729360 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -32.403 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -51.259 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: 469 Temperature: 1.050000 Total energy: -580.732161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.732161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.949743 (E_RNA) where: Base-Base interactions energy: -418.906 where: short stacking energy: -159.685 Base-Backbone interact. energy: -0.004 local terms energy: -162.573428 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -565.058970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.058970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.471284 (E_RNA) where: Base-Base interactions energy: -419.241 where: short stacking energy: -157.222 Base-Backbone interact. energy: -0.437 local terms energy: -145.793029 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -47.246 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -564.358585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.358585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.530431 (E_RNA) where: Base-Base interactions energy: -414.739 where: short stacking energy: -153.802 Base-Backbone interact. energy: -0.010 local terms energy: -149.781180 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -48.875 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: 8 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -561.909176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.909176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.181974 (E_RNA) where: Base-Base interactions energy: -417.161 where: short stacking energy: -161.924 Base-Backbone interact. energy: -0.003 local terms energy: -146.482584 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -48.239 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.464 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -526.226534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.226534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.578990 (E_RNA) where: Base-Base interactions energy: -400.810 where: short stacking energy: -148.190 Base-Backbone interact. energy: 1.061 local terms energy: -126.830002 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -16.866 flat angles C4'-P-C4' energy: -24.262 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -41.844 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -549.451143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.451143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.251375 (E_RNA) where: Base-Base interactions energy: -404.067 where: short stacking energy: -156.960 Base-Backbone interact. energy: -0.001 local terms energy: -146.183455 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -47.790 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: 10, replica: 7 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -474.245569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.245569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.582053 (E_RNA) where: Base-Base interactions energy: -348.447 where: short stacking energy: -132.551 Base-Backbone interact. energy: -0.649 local terms energy: -128.486108 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -38.274 Dist. restrs. and SS energy: 3.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -601.908553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.908553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.151787 (E_RNA) where: Base-Base interactions energy: -436.889 where: short stacking energy: -166.142 Base-Backbone interact. energy: -0.000 local terms energy: -165.262517 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -48.546 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: 2 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -598.291736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.291736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.422390 (E_RNA) where: Base-Base interactions energy: -433.474 where: short stacking energy: -166.025 Base-Backbone interact. energy: -0.278 local terms energy: -164.670647 where: bonds (distance) C4'-P energy: -29.342 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -27.773 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -590.414187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.414187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.993293 (E_RNA) where: Base-Base interactions energy: -435.365 where: short stacking energy: -166.375 Base-Backbone interact. energy: -0.001 local terms energy: -155.627245 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -47.690 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: 9 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -584.279917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.279917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.462867 (E_RNA) where: Base-Base interactions energy: -435.258 where: short stacking energy: -166.169 Base-Backbone interact. energy: -0.003 local terms energy: -149.403653 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -50.708 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -566.277645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.277645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.373285 (E_RNA) where: Base-Base interactions energy: -419.097 where: short stacking energy: -159.324 Base-Backbone interact. energy: 0.400 local terms energy: -147.677032 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -45.479 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: 6, replica: 4 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -558.610653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.610653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.903981 (E_RNA) where: Base-Base interactions energy: -414.825 where: short stacking energy: -157.518 Base-Backbone interact. energy: -0.124 local terms energy: -143.954980 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -47.696 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: 8 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -562.633822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.633822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.173730 (E_RNA) where: Base-Base interactions energy: -421.071 where: short stacking energy: -157.785 Base-Backbone interact. energy: -0.001 local terms energy: -142.166853 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -21.615 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -511.317876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.317876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.122845 (E_RNA) where: Base-Base interactions energy: -394.070 where: short stacking energy: -145.384 Base-Backbone interact. energy: 3.094 local terms energy: -121.146362 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -17.419 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -38.317 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -490.305794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.305794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.604266 (E_RNA) where: Base-Base interactions energy: -363.698 where: short stacking energy: -133.111 Base-Backbone interact. energy: -0.571 local terms energy: -127.335273 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -37.646 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -548.172785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.172785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.733374 (E_RNA) where: Base-Base interactions energy: -410.058 where: short stacking energy: -165.443 Base-Backbone interact. energy: -0.003 local terms energy: -143.326516 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.654 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -605.092897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.092897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.306677 (E_RNA) where: Base-Base interactions energy: -435.589 where: short stacking energy: -172.964 Base-Backbone interact. energy: -0.001 local terms energy: -169.716745 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -29.176 tors. eta vs tors. theta energy: -52.656 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: 2 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -602.774086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.774086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.105917 (E_RNA) where: Base-Base interactions energy: -443.802 where: short stacking energy: -168.684 Base-Backbone interact. energy: -0.281 local terms energy: -159.022257 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -589.136626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.136626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.369467 (E_RNA) where: Base-Base interactions energy: -437.346 where: short stacking energy: -169.328 Base-Backbone interact. energy: -0.632 local terms energy: -151.391214 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -47.809 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: 4, replica: 9 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -577.617139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.617139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.068265 (E_RNA) where: Base-Base interactions energy: -429.904 where: short stacking energy: -160.616 Base-Backbone interact. energy: -0.213 local terms energy: -147.951523 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -48.478 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: 5, replica: 10 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -588.704828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.704828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.973781 (E_RNA) where: Base-Base interactions energy: -431.812 where: short stacking energy: -166.763 Base-Backbone interact. energy: -0.014 local terms energy: -157.147358 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -49.250 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: 6, replica: 8 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -571.730440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.730440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.804692 (E_RNA) where: Base-Base interactions energy: -421.848 where: short stacking energy: -167.920 Base-Backbone interact. energy: -0.094 local terms energy: -149.862873 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -51.416 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: 7, replica: 4 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -544.322316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.322316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.615899 (E_RNA) where: Base-Base interactions energy: -400.442 where: short stacking energy: -151.852 Base-Backbone interact. energy: -0.000 local terms energy: -144.173548 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -48.125 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: 8, replica: 7 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -519.801591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.801591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.342196 (E_RNA) where: Base-Base interactions energy: -389.000 where: short stacking energy: -136.700 Base-Backbone interact. energy: 4.755 local terms energy: -136.097146 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -39.024 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -500.891941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.891941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.961209 (E_RNA) where: Base-Base interactions energy: -377.439 where: short stacking energy: -136.535 Base-Backbone interact. energy: 1.312 local terms energy: -125.833834 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -9.839 tors. eta vs tors. theta energy: -37.467 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -541.046009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.046009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.996513 (E_RNA) where: Base-Base interactions energy: -402.858 where: short stacking energy: -152.434 Base-Backbone interact. energy: -0.005 local terms energy: -140.524142 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -47.426 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.391 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -608.711810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.711810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.951681 (E_RNA) where: Base-Base interactions energy: -437.059 where: short stacking energy: -166.734 Base-Backbone interact. energy: -0.000 local terms energy: -171.892604 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -33.677 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -51.423 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -600.533100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.533100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.736896 (E_RNA) where: Base-Base interactions energy: -444.259 where: short stacking energy: -167.372 Base-Backbone interact. energy: -0.001 local terms energy: -156.477335 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -51.255 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: 5 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -578.597915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.597915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.753316 (E_RNA) where: Base-Base interactions energy: -424.596 where: short stacking energy: -162.957 Base-Backbone interact. energy: -0.486 local terms energy: -153.671586 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -577.433678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.433678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.841601 (E_RNA) where: Base-Base interactions energy: -428.481 where: short stacking energy: -165.269 Base-Backbone interact. energy: -0.010 local terms energy: -149.350624 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -574.708698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.708698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.145242 (E_RNA) where: Base-Base interactions energy: -419.532 where: short stacking energy: -168.664 Base-Backbone interact. energy: -0.575 local terms energy: -157.389278 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.350 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -554.274062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.274062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.676870 (E_RNA) where: Base-Base interactions energy: -415.701 where: short stacking energy: -157.151 Base-Backbone interact. energy: -0.162 local terms energy: -139.313548 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -46.501 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -553.519042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.519042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.444549 (E_RNA) where: Base-Base interactions energy: -419.822 where: short stacking energy: -162.501 Base-Backbone interact. energy: -0.273 local terms energy: -134.349550 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -16.158 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -44.637 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: 8, replica: 7 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -512.723710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.723710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.123892 (E_RNA) where: Base-Base interactions energy: -382.192 where: short stacking energy: -144.570 Base-Backbone interact. energy: 2.615 local terms energy: -137.546906 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -38.542 Dist. restrs. and SS energy: 4.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -549.049294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.049294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.685599 (E_RNA) where: Base-Base interactions energy: -406.733 where: short stacking energy: -152.900 Base-Backbone interact. energy: -0.006 local terms energy: -142.947172 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -43.834 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: 10, replica: 3 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -515.997881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.997881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.636773 (E_RNA) where: Base-Base interactions energy: -383.729 where: short stacking energy: -148.581 Base-Backbone interact. energy: -0.782 local terms energy: -133.125453 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -39.665 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -602.263289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.263289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.505330 (E_RNA) where: Base-Base interactions energy: -435.126 where: short stacking energy: -169.490 Base-Backbone interact. energy: -0.042 local terms energy: -167.337679 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -35.681 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -50.074 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: 5 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -593.407600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.407600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.564093 (E_RNA) where: Base-Base interactions energy: -431.771 where: short stacking energy: -170.859 Base-Backbone interact. energy: -0.163 local terms energy: -161.630131 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -596.712357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.712357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.936562 (E_RNA) where: Base-Base interactions energy: -430.262 where: short stacking energy: -170.943 Base-Backbone interact. energy: -0.002 local terms energy: -166.672881 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -51.256 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -579.500245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.500245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.694634 (E_RNA) where: Base-Base interactions energy: -429.854 where: short stacking energy: -161.534 Base-Backbone interact. energy: -0.002 local terms energy: -150.049922 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -569.935186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.935186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.010159 (E_RNA) where: Base-Base interactions energy: -420.592 where: short stacking energy: -160.435 Base-Backbone interact. energy: -0.005 local terms energy: -149.413368 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -49.975 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: 6, replica: 4 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -561.531505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.531505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.737701 (E_RNA) where: Base-Base interactions energy: -415.404 where: short stacking energy: -156.519 Base-Backbone interact. energy: -0.151 local terms energy: -146.183023 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -47.090 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: 7, replica: 10 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -550.075687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.075687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.444434 (E_RNA) where: Base-Base interactions energy: -402.591 where: short stacking energy: -155.048 Base-Backbone interact. energy: -0.001 local terms energy: -147.852231 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -46.296 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: 8, replica: 1 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -547.988015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.988015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.572597 (E_RNA) where: Base-Base interactions energy: -404.127 where: short stacking energy: -150.364 Base-Backbone interact. energy: -0.001 local terms energy: -144.444515 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -45.898 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: 9, replica: 7 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -507.507356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.507356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.779736 (E_RNA) where: Base-Base interactions energy: -379.756 where: short stacking energy: -144.532 Base-Backbone interact. energy: 0.080 local terms energy: -131.103968 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -38.494 Dist. restrs. and SS energy: 3.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -519.475880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.475880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.527381 (E_RNA) where: Base-Base interactions energy: -380.522 where: short stacking energy: -144.268 Base-Backbone interact. energy: -0.426 local terms energy: -139.579736 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -39.884 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -608.639814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.639814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.655172 (E_RNA) where: Base-Base interactions energy: -440.658 where: short stacking energy: -167.828 Base-Backbone interact. energy: -0.253 local terms energy: -167.743744 where: bonds (distance) C4'-P energy: -32.613 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -53.033 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -587.931119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.931119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.234721 (E_RNA) where: Base-Base interactions energy: -420.663 where: short stacking energy: -158.582 Base-Backbone interact. energy: -0.001 local terms energy: -167.571524 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -592.912762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.912762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.221502 (E_RNA) where: Base-Base interactions energy: -434.973 where: short stacking energy: -164.473 Base-Backbone interact. energy: -0.001 local terms energy: -161.467566 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.220 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -591.522355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.522355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.691249 (E_RNA) where: Base-Base interactions energy: -437.015 where: short stacking energy: -168.769 Base-Backbone interact. energy: -0.003 local terms energy: -154.673296 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -51.531 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -563.111793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.111793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.280407 (E_RNA) where: Base-Base interactions energy: -414.547 where: short stacking energy: -155.725 Base-Backbone interact. energy: -0.005 local terms energy: -148.728363 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -47.243 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -564.369578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.369578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.823010 (E_RNA) where: Base-Base interactions energy: -407.760 where: short stacking energy: -152.656 Base-Backbone interact. energy: -0.000 local terms energy: -157.062692 where: bonds (distance) C4'-P energy: -32.233 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -48.922 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: 7, replica: 1 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -560.431345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.431345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.782738 (E_RNA) where: Base-Base interactions energy: -411.040 where: short stacking energy: -157.916 Base-Backbone interact. energy: -0.000 local terms energy: -149.742955 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -555.478230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.478230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.134336 (E_RNA) where: Base-Base interactions energy: -409.424 where: short stacking energy: -153.600 Base-Backbone interact. energy: -0.240 local terms energy: -146.712092 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -508.068002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.068002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.481664 (E_RNA) where: Base-Base interactions energy: -388.096 where: short stacking energy: -139.667 Base-Backbone interact. energy: -0.456 local terms energy: -119.929882 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -38.121 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -485.611897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.611897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.200059 (E_RNA) where: Base-Base interactions energy: -359.281 where: short stacking energy: -125.852 Base-Backbone interact. energy: -0.490 local terms energy: -126.429395 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -23.408 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -37.897 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -610.502073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.502073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.584692 (E_RNA) where: Base-Base interactions energy: -439.925 where: short stacking energy: -169.656 Base-Backbone interact. energy: -0.289 local terms energy: -170.371171 where: bonds (distance) C4'-P energy: -31.085 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -51.025 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: 8 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -594.351475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.351475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.637847 (E_RNA) where: Base-Base interactions energy: -428.347 where: short stacking energy: -168.226 Base-Backbone interact. energy: -0.133 local terms energy: -166.158660 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -51.189 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -587.995349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.995349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.095461 (E_RNA) where: Base-Base interactions energy: -433.815 where: short stacking energy: -165.992 Base-Backbone interact. energy: 0.111 local terms energy: -154.391342 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -581.472718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.472718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.637549 (E_RNA) where: Base-Base interactions energy: -420.435 where: short stacking energy: -163.226 Base-Backbone interact. energy: -0.001 local terms energy: -161.201685 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -573.065326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.065326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.470234 (E_RNA) where: Base-Base interactions energy: -428.542 where: short stacking energy: -164.411 Base-Backbone interact. energy: -0.008 local terms energy: -145.025290 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -46.264 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -569.717959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.717959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.043626 (E_RNA) where: Base-Base interactions energy: -418.658 where: short stacking energy: -162.429 Base-Backbone interact. energy: -0.014 local terms energy: -151.772067 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -555.199602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.199602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.685105 (E_RNA) where: Base-Base interactions energy: -409.139 where: short stacking energy: -154.066 Base-Backbone interact. energy: -0.002 local terms energy: -146.543812 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -47.050 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: 8, replica: 10 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -556.273903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.273903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.038164 (E_RNA) where: Base-Base interactions energy: -418.243 where: short stacking energy: -159.809 Base-Backbone interact. energy: -0.002 local terms energy: -138.794051 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -511.365408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.365408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.515229 (E_RNA) where: Base-Base interactions energy: -399.364 where: short stacking energy: -142.161 Base-Backbone interact. energy: 0.540 local terms energy: -114.690676 where: bonds (distance) C4'-P energy: -11.032 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -38.036 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -496.087694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.087694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.213742 (E_RNA) where: Base-Base interactions energy: -380.409 where: short stacking energy: -138.920 Base-Backbone interact. energy: 1.270 local terms energy: -119.074570 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -35.175 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -605.304036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.304036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.477316 (E_RNA) where: Base-Base interactions energy: -436.929 where: short stacking energy: -167.982 Base-Backbone interact. energy: -0.001 local terms energy: -168.548148 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -33.471 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -50.311 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: 2 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -599.440173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.440173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.709532 (E_RNA) where: Base-Base interactions energy: -436.538 where: short stacking energy: -168.328 Base-Backbone interact. energy: -0.041 local terms energy: -163.130375 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -51.216 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: 5 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -596.032620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.032620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.552899 (E_RNA) where: Base-Base interactions energy: -429.973 where: short stacking energy: -170.803 Base-Backbone interact. energy: -0.006 local terms energy: -166.574012 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -578.957704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.957704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.177468 (E_RNA) where: Base-Base interactions energy: -423.837 where: short stacking energy: -164.790 Base-Backbone interact. energy: -0.600 local terms energy: -154.740127 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -564.591738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.591738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.910299 (E_RNA) where: Base-Base interactions energy: -422.172 where: short stacking energy: -160.325 Base-Backbone interact. energy: -0.009 local terms energy: -142.728656 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -47.767 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -569.861453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.861453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.945938 (E_RNA) where: Base-Base interactions energy: -423.072 where: short stacking energy: -167.515 Base-Backbone interact. energy: -0.001 local terms energy: -147.128531 where: bonds (distance) C4'-P energy: -30.449 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -48.404 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -563.172515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.172515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.646485 (E_RNA) where: Base-Base interactions energy: -421.229 where: short stacking energy: -160.602 Base-Backbone interact. energy: -0.211 local terms energy: -142.206395 where: bonds (distance) C4'-P energy: -16.150 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -546.116009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.116009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.307720 (E_RNA) where: Base-Base interactions energy: -407.955 where: short stacking energy: -153.534 Base-Backbone interact. energy: -0.598 local terms energy: -137.754386 where: bonds (distance) C4'-P energy: -14.833 bonds (distance) P-C4' energy: -32.210 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -47.778 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: 9, replica: 7 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -496.864948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.864948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.603722 (E_RNA) where: Base-Base interactions energy: -384.322 where: short stacking energy: -150.162 Base-Backbone interact. energy: 2.093 local terms energy: -115.375390 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -9.223 tors. eta vs tors. theta energy: -36.974 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: 10, replica: 3 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -503.781095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.781095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.770970 (E_RNA) where: Base-Base interactions energy: -386.853 where: short stacking energy: -139.803 Base-Backbone interact. energy: -0.687 local terms energy: -117.231346 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -22.752 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -40.427 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -607.602363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.602363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.823940 (E_RNA) where: Base-Base interactions energy: -442.720 where: short stacking energy: -171.961 Base-Backbone interact. energy: -0.003 local terms energy: -165.592503 where: bonds (distance) C4'-P energy: -29.536 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -28.349 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -600.991894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.991894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.293168 (E_RNA) where: Base-Base interactions energy: -439.647 where: short stacking energy: -170.513 Base-Backbone interact. energy: -0.005 local terms energy: -161.641869 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -27.670 tors. eta vs tors. theta energy: -50.867 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: 5 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -603.994524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.994524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.241006 (E_RNA) where: Base-Base interactions energy: -443.521 where: short stacking energy: -170.114 Base-Backbone interact. energy: -0.003 local terms energy: -160.716597 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -48.407 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -576.528364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.528364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.772492 (E_RNA) where: Base-Base interactions energy: -429.095 where: short stacking energy: -165.865 Base-Backbone interact. energy: -0.001 local terms energy: -147.676127 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -576.996881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.996881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.149325 (E_RNA) where: Base-Base interactions energy: -422.566 where: short stacking energy: -163.861 Base-Backbone interact. energy: -0.003 local terms energy: -154.580419 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -571.386636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.386636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.055339 (E_RNA) where: Base-Base interactions energy: -418.519 where: short stacking energy: -158.791 Base-Backbone interact. energy: -0.004 local terms energy: -153.532241 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -50.491 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: 9 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -569.114708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.114708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.538655 (E_RNA) where: Base-Base interactions energy: -414.223 where: short stacking energy: -163.736 Base-Backbone interact. energy: -0.129 local terms energy: -155.187049 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -49.139 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: 8, replica: 1 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -555.084043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.084043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.272864 (E_RNA) where: Base-Base interactions energy: -410.334 where: short stacking energy: -156.906 Base-Backbone interact. energy: -0.243 local terms energy: -144.695845 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -46.828 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: 9, replica: 7 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -502.670696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.670696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.904588 (E_RNA) where: Base-Base interactions energy: -382.540 where: short stacking energy: -142.473 Base-Backbone interact. energy: -0.628 local terms energy: -120.736873 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -37.426 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -497.062040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.062040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.588728 (E_RNA) where: Base-Base interactions energy: -389.490 where: short stacking energy: -150.214 Base-Backbone interact. energy: 0.129 local terms energy: -108.228421 where: bonds (distance) C4'-P energy: -15.737 bonds (distance) P-C4' energy: -16.024 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -35.339 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: 1, replica: 2 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -600.837200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.837200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.095183 (E_RNA) where: Base-Base interactions energy: -448.733 where: short stacking energy: -174.553 Base-Backbone interact. energy: -0.001 local terms energy: -152.361201 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -51.098 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -597.242451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.242451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.584457 (E_RNA) where: Base-Base interactions energy: -441.407 where: short stacking energy: -169.753 Base-Backbone interact. energy: -0.001 local terms energy: -156.176499 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -599.708887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.708887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.901525 (E_RNA) where: Base-Base interactions energy: -436.864 where: short stacking energy: -172.541 Base-Backbone interact. energy: -0.010 local terms energy: -163.027540 where: bonds (distance) C4'-P energy: -31.198 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -584.668034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.668034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.106402 (E_RNA) where: Base-Base interactions energy: -429.423 where: short stacking energy: -172.044 Base-Backbone interact. energy: -0.005 local terms energy: -155.678086 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -36.044 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -50.404 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: 10 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -567.886957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.886957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.031601 (E_RNA) where: Base-Base interactions energy: -420.208 where: short stacking energy: -161.024 Base-Backbone interact. energy: -0.003 local terms energy: -147.820693 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -571.058731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.058731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.214096 (E_RNA) where: Base-Base interactions energy: -427.752 where: short stacking energy: -159.755 Base-Backbone interact. energy: -0.497 local terms energy: -142.964690 where: bonds (distance) C4'-P energy: -15.327 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -48.475 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: 7, replica: 1 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -564.184917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.184917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.619951 (E_RNA) where: Base-Base interactions energy: -421.153 where: short stacking energy: -162.176 Base-Backbone interact. energy: -0.002 local terms energy: -143.464820 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -48.057 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -567.186706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.186706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.486468 (E_RNA) where: Base-Base interactions energy: -415.894 where: short stacking energy: -163.943 Base-Backbone interact. energy: -0.001 local terms energy: -151.590963 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -50.570 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: 9, replica: 3 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -512.715370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.715370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.769995 (E_RNA) where: Base-Base interactions energy: -391.177 where: short stacking energy: -143.871 Base-Backbone interact. energy: 0.181 local terms energy: -122.773687 where: bonds (distance) C4'-P energy: -10.975 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -39.670 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -495.686174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.686174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.325956 (E_RNA) where: Base-Base interactions energy: -372.601 where: short stacking energy: -138.029 Base-Backbone interact. energy: 0.586 local terms energy: -126.311358 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -36.341 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -601.851785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.851785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.024187 (E_RNA) where: Base-Base interactions energy: -440.936 where: short stacking energy: -174.777 Base-Backbone interact. energy: -0.001 local terms energy: -161.086690 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -35.838 flat angles P-C4'-P energy: -27.145 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -596.008124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.008124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.241501 (E_RNA) where: Base-Base interactions energy: -439.103 where: short stacking energy: -168.366 Base-Backbone interact. energy: -0.001 local terms energy: -157.137972 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -600.591407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.591407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.908693 (E_RNA) where: Base-Base interactions energy: -429.039 where: short stacking energy: -168.024 Base-Backbone interact. energy: -0.001 local terms energy: -171.869064 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -35.302 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -50.552 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: 10 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -567.626062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.626062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.118675 (E_RNA) where: Base-Base interactions energy: -421.045 where: short stacking energy: -161.364 Base-Backbone interact. energy: -0.003 local terms energy: -147.069798 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -43.941 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: 4 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -566.931102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.931102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.334971 (E_RNA) where: Base-Base interactions energy: -427.636 where: short stacking energy: -167.628 Base-Backbone interact. energy: -0.123 local terms energy: -139.576605 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -570.243961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.243961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.822685 (E_RNA) where: Base-Base interactions energy: -414.171 where: short stacking energy: -160.568 Base-Backbone interact. energy: -0.007 local terms energy: -156.644027 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -48.823 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: 479 Temperature: 1.200000 Total energy: -565.257851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.257851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.861585 (E_RNA) where: Base-Base interactions energy: -412.171 where: short stacking energy: -154.681 Base-Backbone interact. energy: -0.001 local terms energy: -153.689612 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -48.105 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: 3 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -515.997026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.997026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.696951 (E_RNA) where: Base-Base interactions energy: -393.641 where: short stacking energy: -141.250 Base-Backbone interact. energy: -0.229 local terms energy: -122.826342 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -11.556 flat angles C4'-P-C4' energy: -22.411 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -39.900 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: 9, replica: 9 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -552.734020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.734020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.204658 (E_RNA) where: Base-Base interactions energy: -414.295 where: short stacking energy: -165.257 Base-Backbone interact. energy: -0.002 local terms energy: -138.907629 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -48.174 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: 10, replica: 7 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -495.333065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.333065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.661258 (E_RNA) where: Base-Base interactions energy: -371.920 where: short stacking energy: -143.077 Base-Backbone interact. energy: 1.222 local terms energy: -125.963737 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -37.628 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: 8 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -595.942991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.942991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.171235 (E_RNA) where: Base-Base interactions energy: -440.495 where: short stacking energy: -173.151 Base-Backbone interact. energy: -0.003 local terms energy: -155.673352 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -47.992 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -600.130078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.130078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.146382 (E_RNA) where: Base-Base interactions energy: -438.329 where: short stacking energy: -167.710 Base-Backbone interact. energy: -0.002 local terms energy: -161.815820 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -592.940110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.940110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.192250 (E_RNA) where: Base-Base interactions energy: -424.332 where: short stacking energy: -165.837 Base-Backbone interact. energy: -0.043 local terms energy: -168.817540 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -52.129 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: 10 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -568.437771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.437771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.888084 (E_RNA) where: Base-Base interactions energy: -419.949 where: short stacking energy: -160.514 Base-Backbone interact. energy: -0.001 local terms energy: -148.938533 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -44.495 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: 1 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -566.632925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.632925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.932188 (E_RNA) where: Base-Base interactions energy: -426.759 where: short stacking energy: -165.956 Base-Backbone interact. energy: -0.013 local terms energy: -140.160398 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -574.881251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.881251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.239083 (E_RNA) where: Base-Base interactions energy: -428.180 where: short stacking energy: -164.266 Base-Backbone interact. energy: -0.001 local terms energy: -147.057920 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -51.017 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: 6 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -572.106878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.106878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.386646 (E_RNA) where: Base-Base interactions energy: -424.074 where: short stacking energy: -160.769 Base-Backbone interact. energy: -0.011 local terms energy: -148.301918 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -46.951 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: 3 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -515.931534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.931534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.435683 (E_RNA) where: Base-Base interactions energy: -380.197 where: short stacking energy: -141.637 Base-Backbone interact. energy: 0.591 local terms energy: -137.829768 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -37.551 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -554.162269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.162269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.427646 (E_RNA) where: Base-Base interactions energy: -403.030 where: short stacking energy: -152.603 Base-Backbone interact. energy: -0.173 local terms energy: -151.224598 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -49.203 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: 10, replica: 7 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -483.157122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.157122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.099408 (E_RNA) where: Base-Base interactions energy: -359.372 where: short stacking energy: -128.258 Base-Backbone interact. energy: 0.335 local terms energy: -125.062253 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -39.955 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -598.497679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.497679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.669677 (E_RNA) where: Base-Base interactions energy: -436.329 where: short stacking energy: -170.015 Base-Backbone interact. energy: 0.152 local terms energy: -162.492930 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -51.135 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -608.538087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.538087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.842962 (E_RNA) where: Base-Base interactions energy: -443.470 where: short stacking energy: -173.000 Base-Backbone interact. energy: -0.001 local terms energy: -165.372423 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -51.881 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -583.819310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.819310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.946006 (E_RNA) where: Base-Base interactions energy: -428.702 where: short stacking energy: -164.643 Base-Backbone interact. energy: -0.567 local terms energy: -154.676472 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -46.942 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: 10 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -570.212812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.212812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.388971 (E_RNA) where: Base-Base interactions energy: -423.796 where: short stacking energy: -161.358 Base-Backbone interact. energy: -0.005 local terms energy: -146.588040 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -19.261 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -46.528 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: 1 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -567.019879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.019879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.536304 (E_RNA) where: Base-Base interactions energy: -426.762 where: short stacking energy: -163.584 Base-Backbone interact. energy: -0.127 local terms energy: -140.647900 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -47.639 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: 6, replica: 6 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -581.819410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.819410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.922253 (E_RNA) where: Base-Base interactions energy: -417.820 where: short stacking energy: -157.894 Base-Backbone interact. energy: -0.001 local terms energy: -164.101606 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -49.797 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: 4 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -561.563414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.563414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.754701 (E_RNA) where: Base-Base interactions energy: -416.182 where: short stacking energy: -164.439 Base-Backbone interact. energy: -0.001 local terms energy: -145.572317 where: bonds (distance) C4'-P energy: -31.945 bonds (distance) P-C4' energy: -14.482 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -563.951405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.951405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.126038 (E_RNA) where: Base-Base interactions energy: -419.884 where: short stacking energy: -160.347 Base-Backbone interact. energy: -0.005 local terms energy: -144.237198 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -48.879 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: 9, replica: 3 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -507.209367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.209367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.770925 (E_RNA) where: Base-Base interactions energy: -388.520 where: short stacking energy: -143.099 Base-Backbone interact. energy: 0.878 local terms energy: -120.128538 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -14.792 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -39.320 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: 10, replica: 7 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -466.035800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.035800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.330250 (E_RNA) where: Base-Base interactions energy: -346.173 where: short stacking energy: -129.787 Base-Backbone interact. energy: -0.220 local terms energy: -124.937706 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -38.106 Dist. restrs. and SS energy: 5.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -606.240877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.240877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.552279 (E_RNA) where: Base-Base interactions energy: -436.951 where: short stacking energy: -170.347 Base-Backbone interact. energy: -0.001 local terms energy: -169.775251 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -51.342 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -596.226284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.226284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.476712 (E_RNA) where: Base-Base interactions energy: -424.592 where: short stacking energy: -168.180 Base-Backbone interact. energy: -0.001 local terms energy: -171.883341 where: bonds (distance) C4'-P energy: -33.048 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -50.805 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -582.967342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.967342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.322162 (E_RNA) where: Base-Base interactions energy: -421.025 where: short stacking energy: -163.831 Base-Backbone interact. energy: -0.574 local terms energy: -161.722714 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -568.214655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.214655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.588795 (E_RNA) where: Base-Base interactions energy: -418.936 where: short stacking energy: -161.427 Base-Backbone interact. energy: 2.227 local terms energy: -151.879558 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -577.948756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.948756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.460494 (E_RNA) where: Base-Base interactions energy: -424.407 where: short stacking energy: -165.706 Base-Backbone interact. energy: -0.007 local terms energy: -154.046820 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -48.072 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: 1 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -551.648546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.648546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.989107 (E_RNA) where: Base-Base interactions energy: -404.585 where: short stacking energy: -150.985 Base-Backbone interact. energy: -0.279 local terms energy: -147.124541 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -47.605 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: 4 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -563.312177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.312177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.682595 (E_RNA) where: Base-Base interactions energy: -417.751 where: short stacking energy: -154.431 Base-Backbone interact. energy: -0.047 local terms energy: -145.884732 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -48.405 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: 9 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -553.946880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.946880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.376420 (E_RNA) where: Base-Base interactions energy: -401.800 where: short stacking energy: -154.192 Base-Backbone interact. energy: -0.012 local terms energy: -152.564053 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -47.826 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -484.836259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.836259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.163366 (E_RNA) where: Base-Base interactions energy: -365.149 where: short stacking energy: -127.705 Base-Backbone interact. energy: -0.042 local terms energy: -120.971976 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -17.334 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -34.128 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -489.954092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.954092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.813090 (E_RNA) where: Base-Base interactions energy: -371.652 where: short stacking energy: -135.790 Base-Backbone interact. energy: -0.034 local terms energy: -120.127081 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -21.075 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -38.715 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -608.218341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.218341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.327626 (E_RNA) where: Base-Base interactions energy: -443.234 where: short stacking energy: -174.412 Base-Backbone interact. energy: -0.016 local terms energy: -165.077166 where: bonds (distance) C4'-P energy: -31.261 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -599.128398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.128398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.254188 (E_RNA) where: Base-Base interactions energy: -447.406 where: short stacking energy: -175.452 Base-Backbone interact. energy: -0.001 local terms energy: -151.847250 where: bonds (distance) C4'-P energy: -30.372 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -50.344 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: 5 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -589.346087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.346087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.499221 (E_RNA) where: Base-Base interactions energy: -432.159 where: short stacking energy: -166.127 Base-Backbone interact. energy: -0.001 local terms energy: -157.339079 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -50.577 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: 10 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -576.742242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.742242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.944510 (E_RNA) where: Base-Base interactions energy: -431.102 where: short stacking energy: -166.786 Base-Backbone interact. energy: 0.469 local terms energy: -146.311579 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -48.133 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: 483 Temperature: 1.100000 Total energy: -566.059524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.059524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.129314 (E_RNA) where: Base-Base interactions energy: -415.880 where: short stacking energy: -162.106 Base-Backbone interact. energy: -0.633 local terms energy: -149.617062 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -573.611095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.611095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.062870 (E_RNA) where: Base-Base interactions energy: -419.188 where: short stacking energy: -163.440 Base-Backbone interact. energy: -0.003 local terms energy: -154.871907 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -48.408 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: 1 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -558.213655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.213655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.562571 (E_RNA) where: Base-Base interactions energy: -413.417 where: short stacking energy: -158.293 Base-Backbone interact. energy: -0.001 local terms energy: -145.144902 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -47.169 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: 9 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -553.756547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.756547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.063161 (E_RNA) where: Base-Base interactions energy: -432.142 where: short stacking energy: -166.090 Base-Backbone interact. energy: -0.283 local terms energy: -121.638682 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -46.664 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: 9, replica: 7 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -490.174135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.174135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.506885 (E_RNA) where: Base-Base interactions energy: -371.078 where: short stacking energy: -134.966 Base-Backbone interact. energy: 3.163 local terms energy: -123.591844 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -34.591 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -513.032208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.032208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.445961 (E_RNA) where: Base-Base interactions energy: -379.103 where: short stacking energy: -137.817 Base-Backbone interact. energy: -0.204 local terms energy: -140.138818 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -41.130 Dist. restrs. and SS energy: 6.414 (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: 2 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -600.509555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.509555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.888789 (E_RNA) where: Base-Base interactions energy: -440.996 where: short stacking energy: -168.363 Base-Backbone interact. energy: -0.000 local terms energy: -159.892393 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -50.975 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -605.058211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.058211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.226895 (E_RNA) where: Base-Base interactions energy: -433.236 where: short stacking energy: -165.258 Base-Backbone interact. energy: -0.001 local terms energy: -172.757003 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -51.672 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -597.266323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.266323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.647995 (E_RNA) where: Base-Base interactions energy: -431.122 where: short stacking energy: -165.532 Base-Backbone interact. energy: -0.197 local terms energy: -166.329241 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -51.344 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: 10 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -573.588410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.588410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.779907 (E_RNA) where: Base-Base interactions energy: -426.645 where: short stacking energy: -165.201 Base-Backbone interact. energy: -0.005 local terms energy: -147.785991 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -20.184 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -572.508046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.508046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.160456 (E_RNA) where: Base-Base interactions energy: -418.715 where: short stacking energy: -161.138 Base-Backbone interact. energy: -0.001 local terms energy: -154.444314 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -47.604 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -565.460436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.460436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.495970 (E_RNA) where: Base-Base interactions energy: -405.270 where: short stacking energy: -157.371 Base-Backbone interact. energy: -0.000 local terms energy: -161.225537 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -47.447 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -565.624537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.624537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.027622 (E_RNA) where: Base-Base interactions energy: -409.802 where: short stacking energy: -155.631 Base-Backbone interact. energy: -0.002 local terms energy: -156.223862 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -48.285 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: 9 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -547.611515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.611515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.849519 (E_RNA) where: Base-Base interactions energy: -400.773 where: short stacking energy: -151.970 Base-Backbone interact. energy: -0.002 local terms energy: -148.170564 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.096 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -508.409199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.409199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.521742 (E_RNA) where: Base-Base interactions energy: -380.033 where: short stacking energy: -140.257 Base-Backbone interact. energy: 3.276 local terms energy: -132.764630 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -15.731 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -39.607 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: 10, replica: 7 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -492.576674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.576674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.069053 (E_RNA) where: Base-Base interactions energy: -370.829 where: short stacking energy: -139.255 Base-Backbone interact. energy: 0.006 local terms energy: -123.246137 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -37.460 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: 1, replica: 2 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -598.729441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.729441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.065155 (E_RNA) where: Base-Base interactions energy: -442.844 where: short stacking energy: -171.331 Base-Backbone interact. energy: -0.048 local terms energy: -156.173208 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -50.508 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: 5 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -601.680717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.680717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.955771 (E_RNA) where: Base-Base interactions energy: -434.757 where: short stacking energy: -169.894 Base-Backbone interact. energy: -0.002 local terms energy: -167.197500 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -32.436 flat angles C4'-P-C4' energy: -35.495 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -51.348 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: 8 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -599.944342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.944342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.265283 (E_RNA) where: Base-Base interactions energy: -433.888 where: short stacking energy: -166.853 Base-Backbone interact. energy: -0.000 local terms energy: -167.494640 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -51.753 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.117 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -582.868205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.868205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.088928 (E_RNA) where: Base-Base interactions energy: -427.842 where: short stacking energy: -168.034 Base-Backbone interact. energy: -0.005 local terms energy: -155.242218 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -49.734 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: 5, replica: 10 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -579.729050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.729050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.945800 (E_RNA) where: Base-Base interactions energy: -424.562 where: short stacking energy: -161.383 Base-Backbone interact. energy: -0.001 local terms energy: -155.383189 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -568.982557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.982557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.186504 (E_RNA) where: Base-Base interactions energy: -427.213 where: short stacking energy: -161.858 Base-Backbone interact. energy: -0.001 local terms energy: -141.972341 where: bonds (distance) C4'-P energy: -17.412 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -47.407 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: 1 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -561.839791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.839791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.243502 (E_RNA) where: Base-Base interactions energy: -416.134 where: short stacking energy: -163.040 Base-Backbone interact. energy: -0.000 local terms energy: -146.108798 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -48.150 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -509.834546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.834546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.482280 (E_RNA) where: Base-Base interactions energy: -387.800 where: short stacking energy: -146.612 Base-Backbone interact. energy: -0.114 local terms energy: -125.568497 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -36.057 Dist. restrs. and SS energy: 3.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -547.114891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.114891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.638833 (E_RNA) where: Base-Base interactions energy: -412.262 where: short stacking energy: -161.347 Base-Backbone interact. energy: -0.003 local terms energy: -135.626556 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -44.832 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -485.436393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.436393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.558381 (E_RNA) where: Base-Base interactions energy: -354.560 where: short stacking energy: -134.189 Base-Backbone interact. energy: 1.077 local terms energy: -133.075350 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -35.640 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: 1, replica: 5 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -603.912129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.912129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.086706 (E_RNA) where: Base-Base interactions energy: -436.452 where: short stacking energy: -165.408 Base-Backbone interact. energy: 0.271 local terms energy: -167.906003 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -52.172 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: 2 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -594.817520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.817520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.031316 (E_RNA) where: Base-Base interactions energy: -429.741 where: short stacking energy: -167.931 Base-Backbone interact. energy: -0.326 local terms energy: -164.964027 where: bonds (distance) C4'-P energy: -30.415 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -50.693 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -599.876460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.876460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.297325 (E_RNA) where: Base-Base interactions energy: -434.508 where: short stacking energy: -164.937 Base-Backbone interact. energy: -0.000 local terms energy: -166.714908 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -35.005 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -50.768 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -578.203816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.203816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.234390 (E_RNA) where: Base-Base interactions energy: -420.574 where: short stacking energy: -160.557 Base-Backbone interact. energy: -0.000 local terms energy: -157.660525 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -48.695 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: 5, replica: 10 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -573.751183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.751183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.071146 (E_RNA) where: Base-Base interactions energy: -429.648 where: short stacking energy: -164.888 Base-Backbone interact. energy: -0.001 local terms energy: -144.422452 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -43.134 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -577.016986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.016986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.145034 (E_RNA) where: Base-Base interactions energy: -428.817 where: short stacking energy: -164.362 Base-Backbone interact. energy: -0.042 local terms energy: -148.286538 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -48.295 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -571.319885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.319885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.552977 (E_RNA) where: Base-Base interactions energy: -420.769 where: short stacking energy: -165.134 Base-Backbone interact. energy: -0.001 local terms energy: -150.783251 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -49.070 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: 3 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -509.580799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.580799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.391714 (E_RNA) where: Base-Base interactions energy: -369.429 where: short stacking energy: -133.353 Base-Backbone interact. energy: -0.136 local terms energy: -141.826240 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -38.896 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -538.331623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.331623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.521256 (E_RNA) where: Base-Base interactions energy: -396.183 where: short stacking energy: -156.658 Base-Backbone interact. energy: -0.041 local terms energy: -142.297311 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -19.100 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -51.188 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: 10, replica: 7 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -485.982658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.982658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.106677 (E_RNA) where: Base-Base interactions energy: -356.724 where: short stacking energy: -137.601 Base-Backbone interact. energy: 0.786 local terms energy: -131.168718 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -38.586 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -601.850015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.850015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.506412 (E_RNA) where: Base-Base interactions energy: -444.480 where: short stacking energy: -173.074 Base-Backbone interact. energy: -0.001 local terms energy: -158.024969 where: bonds (distance) C4'-P energy: -30.910 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -591.560233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.560233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.631970 (E_RNA) where: Base-Base interactions energy: -435.944 where: short stacking energy: -167.922 Base-Backbone interact. energy: -0.212 local terms energy: -155.475895 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -49.515 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: 487 Temperature: 1.000000 Total energy: -600.710951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.710951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.997550 (E_RNA) where: Base-Base interactions energy: -436.259 where: short stacking energy: -168.550 Base-Backbone interact. energy: -0.323 local terms energy: -165.770441 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -33.556 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -52.135 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.355 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -576.965890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.965890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.507352 (E_RNA) where: Base-Base interactions energy: -433.573 where: short stacking energy: -169.979 Base-Backbone interact. energy: -0.040 local terms energy: -143.894432 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -49.521 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: 5, replica: 4 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -572.697227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.697227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.969931 (E_RNA) where: Base-Base interactions energy: -418.811 where: short stacking energy: -161.818 Base-Backbone interact. energy: -0.002 local terms energy: -154.157190 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -575.415050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.415050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.496628 (E_RNA) where: Base-Base interactions energy: -414.569 where: short stacking energy: -157.208 Base-Backbone interact. energy: -0.011 local terms energy: -160.916462 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -555.669621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.669621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.084229 (E_RNA) where: Base-Base interactions energy: -411.808 where: short stacking energy: -157.202 Base-Backbone interact. energy: 1.049 local terms energy: -145.325634 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -45.817 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: 9 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -557.498667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.498667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.965700 (E_RNA) where: Base-Base interactions energy: -415.787 where: short stacking energy: -156.559 Base-Backbone interact. energy: -0.002 local terms energy: -142.177147 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -49.108 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: 9, replica: 3 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -485.086346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.086346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.674197 (E_RNA) where: Base-Base interactions energy: -368.514 where: short stacking energy: -135.837 Base-Backbone interact. energy: -0.384 local terms energy: -117.776835 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -31.267 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -489.766359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.766359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.038354 (E_RNA) where: Base-Base interactions energy: -360.536 where: short stacking energy: -135.497 Base-Backbone interact. energy: 0.167 local terms energy: -131.669951 where: bonds (distance) C4'-P energy: -13.641 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -39.209 Dist. restrs. and SS energy: 2.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -606.111797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.111797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.361211 (E_RNA) where: Base-Base interactions energy: -437.347 where: short stacking energy: -168.353 Base-Backbone interact. energy: -0.123 local terms energy: -168.891864 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -36.041 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -52.492 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -598.175541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.175541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.327756 (E_RNA) where: Base-Base interactions energy: -435.689 where: short stacking energy: -167.552 Base-Backbone interact. energy: -0.001 local terms energy: -162.637316 where: bonds (distance) C4'-P energy: -29.197 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -50.038 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: 3, replica: 10 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -584.667749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.667749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.854765 (E_RNA) where: Base-Base interactions energy: -425.196 where: short stacking energy: -164.408 Base-Backbone interact. energy: -0.001 local terms energy: -160.384312 where: bonds (distance) C4'-P energy: -29.972 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -583.701413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.701413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.804283 (E_RNA) where: Base-Base interactions energy: -422.834 where: short stacking energy: -167.111 Base-Backbone interact. energy: -0.278 local terms energy: -161.691426 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -51.663 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -585.031953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.031953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.271857 (E_RNA) where: Base-Base interactions energy: -426.480 where: short stacking energy: -163.373 Base-Backbone interact. energy: -0.001 local terms energy: -158.790947 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -566.389032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.389032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.658744 (E_RNA) where: Base-Base interactions energy: -413.431 where: short stacking energy: -158.510 Base-Backbone interact. energy: -0.002 local terms energy: -153.225869 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -50.698 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: 9 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -558.264501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.264501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.464011 (E_RNA) where: Base-Base interactions energy: -413.648 where: short stacking energy: -155.980 Base-Backbone interact. energy: -0.325 local terms energy: -144.738405 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -545.818225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.818225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.257498 (E_RNA) where: Base-Base interactions energy: -409.812 where: short stacking energy: -157.136 Base-Backbone interact. energy: -0.019 local terms energy: -136.426742 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -44.105 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -500.936738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.936738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.944606 (E_RNA) where: Base-Base interactions energy: -365.916 where: short stacking energy: -142.338 Base-Backbone interact. energy: 0.756 local terms energy: -136.784033 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -39.271 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -502.598036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.598036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.711756 (E_RNA) where: Base-Base interactions energy: -366.893 where: short stacking energy: -134.718 Base-Backbone interact. energy: 1.060 local terms energy: -138.878124 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -40.518 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -609.910115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.910115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.278636 (E_RNA) where: Base-Base interactions energy: -447.276 where: short stacking energy: -173.510 Base-Backbone interact. energy: -0.001 local terms energy: -163.001167 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -52.009 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: 2 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -603.232502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.232502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.577109 (E_RNA) where: Base-Base interactions energy: -443.069 where: short stacking energy: -171.406 Base-Backbone interact. energy: -0.001 local terms energy: -160.507088 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -50.698 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: 3, replica: 10 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -585.842889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.842889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.148217 (E_RNA) where: Base-Base interactions energy: -422.712 where: short stacking energy: -163.120 Base-Backbone interact. energy: -0.169 local terms energy: -165.992607 where: bonds (distance) C4'-P energy: -32.125 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.726 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -597.873932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.873932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.351955 (E_RNA) where: Base-Base interactions energy: -436.510 where: short stacking energy: -170.786 Base-Backbone interact. energy: -0.287 local terms energy: -161.555112 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -51.758 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -577.497626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.497626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.908807 (E_RNA) where: Base-Base interactions energy: -427.652 where: short stacking energy: -165.035 Base-Backbone interact. energy: -0.000 local terms energy: -150.256773 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -51.841 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -567.205609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.205609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.595615 (E_RNA) where: Base-Base interactions energy: -414.977 where: short stacking energy: -153.506 Base-Backbone interact. energy: -0.002 local terms energy: -152.617283 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -49.441 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: 7, replica: 4 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -553.587567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.587567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.221937 (E_RNA) where: Base-Base interactions energy: -402.916 where: short stacking energy: -148.868 Base-Backbone interact. energy: -0.003 local terms energy: -151.302096 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -48.922 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: 8, replica: 6 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -549.084497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.084497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.828361 (E_RNA) where: Base-Base interactions energy: -404.888 where: short stacking energy: -150.377 Base-Backbone interact. energy: -0.021 local terms energy: -144.918919 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -491.940710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.940710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.387673 (E_RNA) where: Base-Base interactions energy: -365.705 where: short stacking energy: -140.150 Base-Backbone interact. energy: -0.081 local terms energy: -127.601467 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -37.784 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -479.068491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.068491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.089446 (E_RNA) where: Base-Base interactions energy: -351.599 where: short stacking energy: -124.738 Base-Backbone interact. energy: -0.539 local terms energy: -128.951237 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -39.173 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -610.260674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.260674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.726062 (E_RNA) where: Base-Base interactions energy: -441.525 where: short stacking energy: -168.591 Base-Backbone interact. energy: -0.018 local terms energy: -169.183323 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -52.619 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -588.718171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.718171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.411186 (E_RNA) where: Base-Base interactions energy: -428.202 where: short stacking energy: -163.619 Base-Backbone interact. energy: -0.003 local terms energy: -161.205529 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -48.409 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: 3, replica: 8 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -584.671155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.671155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.298172 (E_RNA) where: Base-Base interactions energy: -431.524 where: short stacking energy: -165.413 Base-Backbone interact. energy: -0.240 local terms energy: -156.413880 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -48.110 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.879 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -590.488242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.488242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.779403 (E_RNA) where: Base-Base interactions energy: -434.459 where: short stacking energy: -166.684 Base-Backbone interact. energy: -0.003 local terms energy: -156.317453 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -578.338672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.338672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.467935 (E_RNA) where: Base-Base interactions energy: -422.791 where: short stacking energy: -158.817 Base-Backbone interact. energy: -0.000 local terms energy: -155.676890 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -47.817 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: 9 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -555.630010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.630010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.217660 (E_RNA) where: Base-Base interactions energy: -416.284 where: short stacking energy: -157.616 Base-Backbone interact. energy: 0.548 local terms energy: -140.481738 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -47.061 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -553.808184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.808184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.946447 (E_RNA) where: Base-Base interactions energy: -401.598 where: short stacking energy: -145.461 Base-Backbone interact. energy: -0.056 local terms energy: -152.292487 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -47.337 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: 4 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -557.750207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.750207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.135789 (E_RNA) where: Base-Base interactions energy: -409.325 where: short stacking energy: -155.688 Base-Backbone interact. energy: -0.002 local terms energy: -148.809335 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -48.252 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: 9, replica: 7 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -494.597745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.597745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.761071 (E_RNA) where: Base-Base interactions energy: -366.960 where: short stacking energy: -134.812 Base-Backbone interact. energy: 0.520 local terms energy: -131.321220 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -38.367 Dist. restrs. and SS energy: 3.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -481.682130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.682130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.167872 (E_RNA) where: Base-Base interactions energy: -359.067 where: short stacking energy: -133.693 Base-Backbone interact. energy: -0.747 local terms energy: -123.353942 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -36.599 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -611.591378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.591378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.858735 (E_RNA) where: Base-Base interactions energy: -439.799 where: short stacking energy: -169.065 Base-Backbone interact. energy: -0.238 local terms energy: -171.821398 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -32.853 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -29.464 tors. eta vs tors. theta energy: -51.602 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: 5 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -589.264283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.264283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.508444 (E_RNA) where: Base-Base interactions energy: -429.654 where: short stacking energy: -163.772 Base-Backbone interact. energy: -0.006 local terms energy: -159.847607 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -49.934 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: 491 Temperature: 1.000000 Total energy: -587.436937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.436937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.797517 (E_RNA) where: Base-Base interactions energy: -427.213 where: short stacking energy: -164.342 Base-Backbone interact. energy: -0.021 local terms energy: -161.010073 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -582.800019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.800019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.474677 (E_RNA) where: Base-Base interactions energy: -421.873 where: short stacking energy: -166.611 Base-Backbone interact. energy: -0.211 local terms energy: -161.389943 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -51.776 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -566.057164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.057164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.260914 (E_RNA) where: Base-Base interactions energy: -431.093 where: short stacking energy: -166.275 Base-Backbone interact. energy: -0.006 local terms energy: -135.161515 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -50.648 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: 6, replica: 6 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -581.921315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.921315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.019785 (E_RNA) where: Base-Base interactions energy: -424.192 where: short stacking energy: -159.207 Base-Backbone interact. energy: -0.006 local terms energy: -157.821787 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -28.159 tors. eta vs tors. theta energy: -48.260 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: 7, replica: 9 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -559.004459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.004459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.339150 (E_RNA) where: Base-Base interactions energy: -416.720 where: short stacking energy: -157.500 Base-Backbone interact. energy: -0.128 local terms energy: -142.490584 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -541.155824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.155824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.524307 (E_RNA) where: Base-Base interactions energy: -403.011 where: short stacking energy: -148.897 Base-Backbone interact. energy: -0.001 local terms energy: -138.930700 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -45.644 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -496.280403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.280403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.432185 (E_RNA) where: Base-Base interactions energy: -379.091 where: short stacking energy: -135.262 Base-Backbone interact. energy: -0.232 local terms energy: -118.108723 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -14.710 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -34.554 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -473.276516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.276516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.648523 (E_RNA) where: Base-Base interactions energy: -353.971 where: short stacking energy: -130.561 Base-Backbone interact. energy: 0.355 local terms energy: -126.032600 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -37.058 Dist. restrs. and SS energy: 6.372 (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: 2 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -613.898279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.898279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.209636 (E_RNA) where: Base-Base interactions energy: -445.433 where: short stacking energy: -170.694 Base-Backbone interact. energy: -0.000 local terms energy: -168.776325 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -37.174 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -51.030 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -592.057935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.057935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.303565 (E_RNA) where: Base-Base interactions energy: -435.386 where: short stacking energy: -169.859 Base-Backbone interact. energy: -0.002 local terms energy: -156.915072 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -49.568 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: 10 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -594.432784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.432784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.671244 (E_RNA) where: Base-Base interactions energy: -430.479 where: short stacking energy: -166.978 Base-Backbone interact. energy: -0.000 local terms energy: -164.472223 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -34.884 flat angles C4'-P-C4' energy: -34.901 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -584.359793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.359793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.800144 (E_RNA) where: Base-Base interactions energy: -427.628 where: short stacking energy: -163.024 Base-Backbone interact. energy: -0.001 local terms energy: -158.557662 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -34.925 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.387 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -577.280708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.280708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.354828 (E_RNA) where: Base-Base interactions energy: -429.072 where: short stacking energy: -164.346 Base-Backbone interact. energy: -0.167 local terms energy: -148.115306 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -30.690 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -47.635 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -572.553192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.553192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.740886 (E_RNA) where: Base-Base interactions energy: -425.357 where: short stacking energy: -167.246 Base-Backbone interact. energy: -0.004 local terms energy: -147.379893 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -49.799 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: 7, replica: 4 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -563.591802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.591802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.973303 (E_RNA) where: Base-Base interactions energy: -415.105 where: short stacking energy: -155.010 Base-Backbone interact. energy: -0.001 local terms energy: -149.213055 where: bonds (distance) C4'-P energy: -30.678 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -45.984 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -546.534916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.534916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.717877 (E_RNA) where: Base-Base interactions energy: -412.338 where: short stacking energy: -158.466 Base-Backbone interact. energy: -0.006 local terms energy: -134.373796 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -46.171 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: 9, replica: 3 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -479.023318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.023318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.795869 (E_RNA) where: Base-Base interactions energy: -362.587 where: short stacking energy: -125.544 Base-Backbone interact. energy: -0.958 local terms energy: -121.251250 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -38.673 Dist. restrs. and SS energy: 5.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -485.125917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.125917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.021405 (E_RNA) where: Base-Base interactions energy: -353.261 where: short stacking energy: -131.652 Base-Backbone interact. energy: 5.609 local terms energy: -139.368938 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -37.401 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: 1, replica: 2 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -604.570725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.570725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.641834 (E_RNA) where: Base-Base interactions energy: -444.385 where: short stacking energy: -168.340 Base-Backbone interact. energy: -0.010 local terms energy: -160.247124 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: -48.657 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: 10 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -587.440109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.440109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.466535 (E_RNA) where: Base-Base interactions energy: -437.236 where: short stacking energy: -167.579 Base-Backbone interact. energy: -0.607 local terms energy: -149.623670 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -46.550 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -582.208040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.208040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.521663 (E_RNA) where: Base-Base interactions energy: -427.194 where: short stacking energy: -169.049 Base-Backbone interact. energy: -0.001 local terms energy: -155.326823 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -49.322 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: 8 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -579.832966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.832966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.144494 (E_RNA) where: Base-Base interactions energy: -424.699 where: short stacking energy: -167.330 Base-Backbone interact. energy: -0.004 local terms energy: -155.442034 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -47.783 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -583.617116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.617116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.917447 (E_RNA) where: Base-Base interactions energy: -428.696 where: short stacking energy: -162.655 Base-Backbone interact. energy: -0.163 local terms energy: -155.058443 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -578.861633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.861633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.304568 (E_RNA) where: Base-Base interactions energy: -424.649 where: short stacking energy: -164.993 Base-Backbone interact. energy: -0.211 local terms energy: -154.444159 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -36.003 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -48.520 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -561.624975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.624975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.848123 (E_RNA) where: Base-Base interactions energy: -422.273 where: short stacking energy: -159.609 Base-Backbone interact. energy: -0.000 local terms energy: -139.574783 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -44.620 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -545.528989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.528989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.977989 (E_RNA) where: Base-Base interactions energy: -405.361 where: short stacking energy: -157.466 Base-Backbone interact. energy: -0.201 local terms energy: -140.718031 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -476.993034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.993034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.700253 (E_RNA) where: Base-Base interactions energy: -354.487 where: short stacking energy: -130.778 Base-Backbone interact. energy: -0.034 local terms energy: -123.178729 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -29.308 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -499.445799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.445799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.349045 (E_RNA) where: Base-Base interactions energy: -370.742 where: short stacking energy: -140.796 Base-Backbone interact. energy: -0.466 local terms energy: -130.141213 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -35.688 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: 1, replica: 10 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -602.861908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.861908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.098619 (E_RNA) where: Base-Base interactions energy: -436.252 where: short stacking energy: -167.131 Base-Backbone interact. energy: -0.001 local terms energy: -166.845742 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -50.070 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: 2 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -600.760588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.760588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.133540 (E_RNA) where: Base-Base interactions energy: -424.473 where: short stacking energy: -169.359 Base-Backbone interact. energy: -0.576 local terms energy: -176.084466 where: bonds (distance) C4'-P energy: -31.989 bonds (distance) P-C4' energy: -33.113 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -27.789 tors. eta vs tors. theta energy: -51.141 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -588.502824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.502824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.687217 (E_RNA) where: Base-Base interactions energy: -431.292 where: short stacking energy: -164.135 Base-Backbone interact. energy: -0.011 local terms energy: -157.384416 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -49.220 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: 5 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -592.026381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.026381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.610896 (E_RNA) where: Base-Base interactions energy: -428.645 where: short stacking energy: -161.280 Base-Backbone interact. energy: -0.000 local terms energy: -163.965277 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -49.955 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: 494 Temperature: 1.100000 Total energy: -579.944779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.944779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.306861 (E_RNA) where: Base-Base interactions energy: -423.998 where: short stacking energy: -170.674 Base-Backbone interact. energy: -0.394 local terms energy: -155.914860 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -50.873 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: 6 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -575.326655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.326655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.526628 (E_RNA) where: Base-Base interactions energy: -424.774 where: short stacking energy: -158.617 Base-Backbone interact. energy: -0.031 local terms energy: -150.721620 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -50.196 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: 1 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -568.461698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.461698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.629410 (E_RNA) where: Base-Base interactions energy: -409.988 where: short stacking energy: -160.382 Base-Backbone interact. energy: -0.004 local terms energy: -158.637004 where: bonds (distance) C4'-P energy: -31.352 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -47.511 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: 8, replica: 9 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -559.126799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.126799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.289104 (E_RNA) where: Base-Base interactions energy: -402.464 where: short stacking energy: -154.061 Base-Backbone interact. energy: -0.159 local terms energy: -156.666879 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -50.231 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: 9, replica: 7 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -500.476363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.476363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.641512 (E_RNA) where: Base-Base interactions energy: -372.115 where: short stacking energy: -139.076 Base-Backbone interact. energy: -0.078 local terms energy: -130.447803 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -38.658 Dist. restrs. and SS energy: 2.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -470.861136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.861136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.764941 (E_RNA) where: Base-Base interactions energy: -333.633 where: short stacking energy: -122.899 Base-Backbone interact. energy: -0.027 local terms energy: -141.104755 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -37.264 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: 1, replica: 10 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -598.803215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.803215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.812691 (E_RNA) where: Base-Base interactions energy: -437.944 where: short stacking energy: -169.527 Base-Backbone interact. energy: -0.041 local terms energy: -160.827719 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -28.864 tors. eta vs tors. theta energy: -50.790 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -606.353405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.353405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.792497 (E_RNA) where: Base-Base interactions energy: -434.226 where: short stacking energy: -168.855 Base-Backbone interact. energy: -0.001 local terms energy: -172.564536 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -36.291 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -51.419 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -593.749523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.749523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.016134 (E_RNA) where: Base-Base interactions energy: -433.965 where: short stacking energy: -170.598 Base-Backbone interact. energy: -0.000 local terms energy: -160.051004 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -32.954 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -47.659 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: 5 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -585.019028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.019028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.472612 (E_RNA) where: Base-Base interactions energy: -425.649 where: short stacking energy: -164.282 Base-Backbone interact. energy: -0.002 local terms energy: -159.821333 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -569.789912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.789912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.226738 (E_RNA) where: Base-Base interactions energy: -420.340 where: short stacking energy: -162.715 Base-Backbone interact. energy: -0.002 local terms energy: -149.885229 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -571.160072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.160072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.503966 (E_RNA) where: Base-Base interactions energy: -424.360 where: short stacking energy: -160.999 Base-Backbone interact. energy: -0.003 local terms energy: -147.140969 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -563.491565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.491565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.172259 (E_RNA) where: Base-Base interactions energy: -410.356 where: short stacking energy: -162.394 Base-Backbone interact. energy: -0.296 local terms energy: -153.519797 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -50.760 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: 8, replica: 7 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -534.585082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.585082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.042813 (E_RNA) where: Base-Base interactions energy: -398.683 where: short stacking energy: -148.820 Base-Backbone interact. energy: -1.414 local terms energy: -134.945882 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -40.264 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -560.310498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.310498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.746457 (E_RNA) where: Base-Base interactions energy: -422.802 where: short stacking energy: -157.969 Base-Backbone interact. energy: -0.007 local terms energy: -141.366696 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.430 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -476.458805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.458805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.944020 (E_RNA) where: Base-Base interactions energy: -353.928 where: short stacking energy: -134.199 Base-Backbone interact. energy: 0.101 local terms energy: -127.116434 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -37.655 Dist. restrs. and SS energy: 4.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -598.437960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.437960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.659868 (E_RNA) where: Base-Base interactions energy: -432.768 where: short stacking energy: -166.455 Base-Backbone interact. energy: -0.002 local terms energy: -165.889373 where: bonds (distance) C4'-P energy: -31.059 bonds (distance) P-C4' energy: -32.912 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -590.213285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.213285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.580422 (E_RNA) where: Base-Base interactions energy: -429.829 where: short stacking energy: -167.471 Base-Backbone interact. energy: -0.283 local terms energy: -161.719418 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -47.858 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.251 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -582.858365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.858365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.101062 (E_RNA) where: Base-Base interactions energy: -424.414 where: short stacking energy: -165.898 Base-Backbone interact. energy: -0.014 local terms energy: -158.673415 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -48.478 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: 2 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -580.511988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.511988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.816337 (E_RNA) where: Base-Base interactions energy: -431.143 where: short stacking energy: -160.334 Base-Backbone interact. energy: -0.042 local terms energy: -149.631865 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -47.334 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: 1 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -586.130613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.130613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.522705 (E_RNA) where: Base-Base interactions energy: -419.394 where: short stacking energy: -162.500 Base-Backbone interact. energy: -0.010 local terms energy: -167.118669 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -558.416591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.416591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.790084 (E_RNA) where: Base-Base interactions energy: -418.715 where: short stacking energy: -157.045 Base-Backbone interact. energy: -0.004 local terms energy: -140.071505 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -45.691 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -557.198414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.198414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.790356 (E_RNA) where: Base-Base interactions energy: -420.316 where: short stacking energy: -160.476 Base-Backbone interact. energy: -0.059 local terms energy: -137.415734 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -46.037 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: 8, replica: 7 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -524.002677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.002677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.616173 (E_RNA) where: Base-Base interactions energy: -386.688 where: short stacking energy: -141.225 Base-Backbone interact. energy: 1.583 local terms energy: -139.510879 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -38.305 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -548.973782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.973782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.577492 (E_RNA) where: Base-Base interactions energy: -398.931 where: short stacking energy: -148.328 Base-Backbone interact. energy: -0.259 local terms energy: -150.388034 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -47.130 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -466.793837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.793837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.452886 (E_RNA) where: Base-Base interactions energy: -345.659 where: short stacking energy: -129.177 Base-Backbone interact. energy: 7.181 local terms energy: -131.974824 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -35.174 Dist. restrs. and SS energy: 3.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -604.332381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.332381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.596737 (E_RNA) where: Base-Base interactions energy: -431.507 where: short stacking energy: -165.998 Base-Backbone interact. energy: -0.000 local terms energy: -173.089465 where: bonds (distance) C4'-P energy: -32.663 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -589.061581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.061581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.627070 (E_RNA) where: Base-Base interactions energy: -428.011 where: short stacking energy: -162.469 Base-Backbone interact. energy: -0.002 local terms energy: -161.613370 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -50.281 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: 3, replica: 8 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -583.246289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.246289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.471799 (E_RNA) where: Base-Base interactions energy: -420.844 where: short stacking energy: -160.404 Base-Backbone interact. energy: -0.017 local terms energy: -162.610328 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -47.969 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: 497 Temperature: 1.050000 Total energy: -584.325745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.325745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.491579 (E_RNA) where: Base-Base interactions energy: -427.676 where: short stacking energy: -159.786 Base-Backbone interact. energy: -0.003 local terms energy: -156.830453 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -48.494 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -567.015434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.015434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.129205 (E_RNA) where: Base-Base interactions energy: -420.107 where: short stacking energy: -156.493 Base-Backbone interact. energy: -0.002 local terms energy: -147.020457 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -48.883 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: 6, replica: 6 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -570.406226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.406226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.762090 (E_RNA) where: Base-Base interactions energy: -410.094 where: short stacking energy: -159.987 Base-Backbone interact. energy: -0.157 local terms energy: -160.510972 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -557.942807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.942807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.163433 (E_RNA) where: Base-Base interactions energy: -417.746 where: short stacking energy: -159.044 Base-Backbone interact. energy: -0.157 local terms energy: -140.260649 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -48.204 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: 8, replica: 9 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -548.583390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.583390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.086696 (E_RNA) where: Base-Base interactions energy: -404.729 where: short stacking energy: -153.806 Base-Backbone interact. energy: 0.019 local terms energy: -144.376454 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -45.980 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: 9, replica: 7 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -506.969118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.969118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.730896 (E_RNA) where: Base-Base interactions energy: -378.268 where: short stacking energy: -147.378 Base-Backbone interact. energy: -1.036 local terms energy: -128.426895 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -38.734 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: 10, replica: 3 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -470.889698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.889698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.958985 (E_RNA) where: Base-Base interactions energy: -348.478 where: short stacking energy: -122.563 Base-Backbone interact. energy: -0.375 local terms energy: -124.106039 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -17.024 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -32.701 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -603.345120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.345120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.535091 (E_RNA) where: Base-Base interactions energy: -438.540 where: short stacking energy: -171.221 Base-Backbone interact. energy: -0.013 local terms energy: -164.981759 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -51.221 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: 5 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -585.733161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.733161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.839008 (E_RNA) where: Base-Base interactions energy: -438.464 where: short stacking energy: -170.034 Base-Backbone interact. energy: -0.004 local terms energy: -147.371519 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -50.438 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: 1 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -583.023659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.023659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.563976 (E_RNA) where: Base-Base interactions energy: -427.487 where: short stacking energy: -163.659 Base-Backbone interact. energy: -0.042 local terms energy: -156.192260 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -33.570 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -48.172 Dist. restrs. and SS energy: 0.540 (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: 8 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -576.550087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.550087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.665606 (E_RNA) where: Base-Base interactions energy: -420.371 where: short stacking energy: -159.564 Base-Backbone interact. energy: -0.019 local terms energy: -156.275579 where: bonds (distance) C4'-P energy: -31.924 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -49.115 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: 5, replica: 6 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -576.316749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.316749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.045653 (E_RNA) where: Base-Base interactions energy: -418.628 where: short stacking energy: -159.717 Base-Backbone interact. energy: -0.005 local terms energy: -159.286139 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -571.482922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.482922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.633539 (E_RNA) where: Base-Base interactions energy: -423.176 where: short stacking energy: -162.540 Base-Backbone interact. energy: -0.001 local terms energy: -148.456698 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -46.544 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: 7, replica: 9 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -561.360574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.360574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.687570 (E_RNA) where: Base-Base interactions energy: -418.805 where: short stacking energy: -158.388 Base-Backbone interact. energy: -0.003 local terms energy: -142.879173 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -47.372 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -548.318530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.318530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.632312 (E_RNA) where: Base-Base interactions energy: -403.881 where: short stacking energy: -159.695 Base-Backbone interact. energy: -0.008 local terms energy: -144.744108 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -48.873 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: 9, replica: 3 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -465.618873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.618873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.904402 (E_RNA) where: Base-Base interactions energy: -335.615 where: short stacking energy: -128.280 Base-Backbone interact. energy: -1.305 local terms energy: -131.984521 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -30.081 Dist. restrs. and SS energy: 3.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -484.506638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.506638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.687233 (E_RNA) where: Base-Base interactions energy: -360.297 where: short stacking energy: -134.849 Base-Backbone interact. energy: -0.614 local terms energy: -124.776007 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -34.887 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) out arg RESULTS//1/H165-46a956b3_01 DONE DONE ================================== temp. level: 1, replica: 10 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -610.262069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.262069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.287918 (E_RNA) where: Base-Base interactions energy: -444.939 where: short stacking energy: -168.952 Base-Backbone interact. energy: -0.001 local terms energy: -165.348316 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -51.518 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -592.648057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.648057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.876301 (E_RNA) where: Base-Base interactions energy: -430.048 where: short stacking energy: -166.893 Base-Backbone interact. energy: -0.005 local terms energy: -162.823697 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -50.518 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: 3, replica: 1 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -589.104349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.104349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.178619 (E_RNA) where: Base-Base interactions energy: -430.775 where: short stacking energy: -163.774 Base-Backbone interact. energy: -0.001 local terms energy: -158.836491 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -51.291 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -563.710640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.710640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.055267 (E_RNA) where: Base-Base interactions energy: -421.544 where: short stacking energy: -162.339 Base-Backbone interact. energy: -0.203 local terms energy: -142.307529 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -45.898 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -581.805154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.805154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.881065 (E_RNA) where: Base-Base interactions energy: -427.844 where: short stacking energy: -158.965 Base-Backbone interact. energy: -0.008 local terms energy: -154.029165 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -571.896634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.896634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.015834 (E_RNA) where: Base-Base interactions energy: -422.164 where: short stacking energy: -156.641 Base-Backbone interact. energy: -0.004 local terms energy: -149.848035 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -49.214 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: 7, replica: 2 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -564.676788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.676788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.024289 (E_RNA) where: Base-Base interactions energy: -416.840 where: short stacking energy: -155.814 Base-Backbone interact. energy: -0.175 local terms energy: -148.009147 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -46.438 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -548.304153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.304153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.155889 (E_RNA) where: Base-Base interactions energy: -401.209 where: short stacking energy: -152.817 Base-Backbone interact. energy: -0.002 local terms energy: -147.944715 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -46.754 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: 9, replica: 3 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -450.874774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.874774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.542284 (E_RNA) where: Base-Base interactions energy: -338.936 where: short stacking energy: -119.072 Base-Backbone interact. energy: -1.785 local terms energy: -115.820576 where: bonds (distance) C4'-P energy: -13.311 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -37.600 Dist. restrs. and SS energy: 5.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -475.949810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.949810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.035327 (E_RNA) where: Base-Base interactions energy: -354.721 where: short stacking energy: -134.231 Base-Backbone interact. energy: 0.561 local terms energy: -124.876224 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -35.790 Dist. restrs. and SS energy: 3.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 10 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -601.639115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.639115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.011061 (E_RNA) where: Base-Base interactions energy: -433.261 where: short stacking energy: -167.782 Base-Backbone interact. energy: -0.123 local terms energy: -168.627023 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -47.958 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -591.430436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.430436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.533860 (E_RNA) where: Base-Base interactions energy: -435.852 where: short stacking energy: -165.878 Base-Backbone interact. energy: -0.000 local terms energy: -155.781457 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -51.048 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -595.856133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.856133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.269152 (E_RNA) where: Base-Base interactions energy: -436.924 where: short stacking energy: -168.682 Base-Backbone interact. energy: -0.124 local terms energy: -159.221576 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -560.689861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.689861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.878265 (E_RNA) where: Base-Base interactions energy: -423.712 where: short stacking energy: -164.928 Base-Backbone interact. energy: -0.014 local terms energy: -138.245562 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -46.606 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -585.641120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.641120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.350006 (E_RNA) where: Base-Base interactions energy: -426.079 where: short stacking energy: -169.769 Base-Backbone interact. energy: -0.050 local terms energy: -160.534969 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -571.484494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.484494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.000483 (E_RNA) where: Base-Base interactions energy: -423.936 where: short stacking energy: -163.954 Base-Backbone interact. energy: -0.011 local terms energy: -148.113128 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -47.257 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -575.419227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.419227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.683010 (E_RNA) where: Base-Base interactions energy: -423.444 where: short stacking energy: -158.950 Base-Backbone interact. energy: -0.001 local terms energy: -152.238404 where: bonds (distance) C4'-P energy: -30.833 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -47.976 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: 8, replica: 4 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -549.121943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.121943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.330075 (E_RNA) where: Base-Base interactions energy: -403.574 where: short stacking energy: -150.534 Base-Backbone interact. energy: -0.002 local terms energy: -145.754384 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -45.637 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: 9, replica: 7 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -492.850084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.850084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.619814 (E_RNA) where: Base-Base interactions energy: -366.707 where: short stacking energy: -136.864 Base-Backbone interact. energy: -0.414 local terms energy: -127.498872 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -36.939 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -461.456178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.456178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.455105 (E_RNA) where: Base-Base interactions energy: -340.069 where: short stacking energy: -116.629 Base-Backbone interact. energy: -0.339 local terms energy: -127.047329 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -37.779 Dist. restrs. and SS energy: 5.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)